CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185214_m2 (2526977)

Formula C₅₃H₆₉N₅O₂₀S₂

MW 1160.27

InChIKey SURLEEJRGQVHML-JHJAYTITNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 151

Number_Heavy_Atoms 80

Number_Rings 5

Number_Bonds 155

Rotat_Bonds 45

Unbranched_Chain 8

Chiral_Centers 12

ONatoms 25

HB_Donor 14

HB_Acceptor 16

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 20

Lipinski_HB_Donors 12

Lipinski_HB_Acceptors 25

Lipinski_Violations 3

XLogP3 0

XLogP -0.95

logP 0.7842

PSA 449.23

MR 287.647

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -898.82174

PM7_Total_Energy_ev -14637.96968

PM7_Electronic_Energy_ev -179275.1747

PM7_Dipole_Debye 12.58735

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.96

PM7_LUMO_Energy_ev 1.596

PM7_COSMO_Area_square_ang 1109.24

PM7_COSMO_Volue_cubic_ang 1318.87

PM7_Electron_Affinity_ev -1.596

PM7_Ionization_Energy_ev 4.96

PM7_Energy_Gap_ev 6.556

PM7_Global_Hardness_ev 3.278

PM7_Global_Softness_ev 0.3050640634533252

PM7_Chemical_Potential_ev -1.682

PM7_Electronigativity_ev 1.682

PM7_Back_Donation_Energy_ev -0.8195

PM7_Electrophilicity_ev 0.4315320317266626

OPENEYE_Name (2~{R},4~{S},5~{R},6~{R})-5-acetamido-2-[3-[2-[[4-[2-[3-[(2~{R},4~{S},5~{R},6~{R})-5-acetamido-2-carboxylato-4-hydroxy-6-[(1~{R},2~{R})-1,2,3-trihydroxypropyl]tetrahydropyran-2-yl]oxypropylsulfanyl]ethylcarbamoyl]benzoyl]amino]ethylsulfanyl]propoxy]-6-[(1~{R},2~{R})-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxy-tetrahydropyran-2-carboxylate

SMILES c1ccc(cc1)c2ccc(cc2)C(=O)NCC(C(C3C(C(CC(O3)(C(=O)[O-])OCCCSCCNC(=O)c4ccc(cc4)C(=O)NCCSCCCOC5(CC(C(C(O5)C(C(CO)O)O)NC(=O)C)O)C(=O)[O-])O)NC(=O)C)O)O

Canonical_SMILES OC[C@H]([C@H]([C@@H]1O[C@](OCCCSCCNC(=O)c2ccc(cc2)C(=O)NCCSCCCO[C@@]2(C[C@H](O)[C@H]([C@@H](O2)[C@@H]([C@@H](CNC(=O)c2ccc(cc2)c2ccccc2)O)O)NC(=O)C)C(=O)O)(C[C@@H]([C@H]1NC(=O)C)O)C(=O)O)O)O

InChI 1/C53H71N5O20S2/c1-30(60)57-41-37(62)26-52(50(71)72,77-45(41)43(66)39(64)28-56-49(70)36-12-10-33(11-13-36)32-8-4-3-5-9-32)75-20-6-22-79-24-18-54-47(68)34-14-16-35(17-15-34)48(69)55-19-25-80-23-7-21-76-53(51(73)74)27-38(63)42(58-31(2)61)46(78-53)44(67)40(65)29-59/h3-5,8-17,37-46,59,62-67H,6-7,18-29H2,1-2H3,(H,54,68)(H,55,69)(H,56,70)(H,57,60)(H,58,61)(H,71,72)(H,73,74)/p-2/fC53H69N5O20S2/h54-58H/q-2

InChI_3D 1S/C53H71N5O20S2/c1-30(60)57-41-37(62)26-52(50(71)72,77-45(41)43(66)39(64)28-56-49(70)36-12-10-33(11-13-36)32-8-4-3-5-9-32)75-20-6-22-79-24-18-54-47(68)34-14-16-35(17-15-34)48(69)55-19-25-80-23-7-21-76-53(51(73)74)27-38(63)42(58-31(2)61)46(78-53)44(67)40(65)29-59/h3-5,8-17,37-46,59,62-67H,6-7,18-29H2,1-2H3,(H,54,68)(H,55,69)(H,56,70)(H,57,60)(H,58,61)(H,71,72)(H,73,74)/t37-,38-,39+,40+,41+,42+,43+,44+,45+,46+,52+,53+/m0/s1

AuxInfo 1/1/N:36,37,1,2,3,38,39,4,5,6,7,8,9,10,11,12,13,40,41,43,44,46,47,48,49,26,27,42,45,24,25,14,15,17,18,16,30,31,52,53,28,29,50,51,32,33,20,21,19,22,23,34,35,54,55,56,57,58,72,66,67,70,71,75,76,73,74,62,63,61,59,64,60,65,77,78,68,69,79,80/E:(4,5)(8,9)(10,11)(12,13)(14,15)(16,17)(71,72)(73,74)/F:m/E:m/rA:149cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNO-O-OOOOOOOOOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d10;s11;d4s5;s6d7s14;s8d9;s10d11;s12d13;s16;s17;s18;;;;;;;;;s26s28;s27s29;s28;s29;s22s26;s23s27;s24;s25;;;;;;s38;s39;;s38;s39;s40;s41;s32;s33;s42s50;s45s51;s20s40;s21s41;s19s42;s24s28;s25s29;s22;s23;d19;d20;d21;d22;d23;d24;d25;s32s34;s33s35;s30;s31;s45;s50;s51;s52;s53;s34s43;s35s44;s46s48;s47s49;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s26;s26;s27;s27;s28;s29;s30;s31;s32;s33;s36;s36;s36;s37;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s70;s71;s72;s73;s74;s75;s76;/rC:5.5766,11.7791,0;4.5906,11.6122,0;6.2186,11.0124,0;4.2431,10.669,0;5.8711,10.0692,0;3.5499,8.7874,0;5.1779,8.1876,0;3.2023,7.8442,0;4.8304,7.2444,0;-4.3224,10.8843,0;-5.9504,10.2845,0;-4.6699,11.8275,0;-6.2979,11.2277,0;4.8816,9.8927,0;4.5359,8.9544,0;3.8408,7.0679,0;-4.9644,10.1175,0;-5.6594,12.004,0;3.4951,6.1296,0;-4.6187,9.1792,0;-6.0051,12.9423,0;-2.5903,1.1954,0;-9.6414,20.3337,0;2.4945,-.0965,0;-5.9641,24.9965,0;-.8675,.4975,0;-8.7833,21.9825,0;.8675,.4975,0;-7.463,23.1082,0;;-8.4459,22.9239,0;.8675,1.5027,0;-6.8108,22.3433,0;-.8675,1.5027,0;-8.1311,21.2176,0;3.4795,.0762,0;-5.1025,25.5041,0;-1.9046,4.3177,0;-7.0939,18.4026,0;-3.2875,8.0711,0;-5.7111,14.6492,0;2.1639,5.0215,0;-1.5589,3.3794,0;-7.4397,19.3409,0;-3.5413,20.5067,0;-2.2504,5.2561,0;-6.7482,17.4642,0;-2.9418,7.1327,0;-6.0568,15.5876,0;1.4725,3.1448,0;-5.2851,21.4862,0;1.8182,4.0831,0;-4.4132,20.9965,0;-3.6332,9.0094,0;-5.3654,13.7109,0;2.5096,5.9598,0;1.8525,.6702,0;-5.9552,23.9965,0;-2.9305,.2551,0;-10.5104,20.8286,0;4.1349,5.361,0;-5.2585,8.4106,0;-6.9906,13.1121,0;-3.2346,1.9602,0;-9.6355,19.3337,0;2.1516,-1.0358,0;-6.8345,25.4888,0;0,2.0104,0;-7.1416,21.3941,0;1.1236,-1.3417,0;-8.4614,24.6739,0;-2.6695,20.017,0;2.4108,2.7991,0;-4.7953,22.3581,0;.8799,4.4288,0;-4.9029,20.1246,0;-1.2132,2.441,0;-7.7854,20.2793,0;-2.5961,6.1944,0;-6.4025,16.5259,0;5.7495,12.2483,0;4.2713,11.997,0;6.7112,11.098,0;3.7501,10.5856,0;6.1921,9.6859,0;3.2305,9.1722,0;5.6705,8.2732,0;2.7094,7.7608,0;5.1514,6.8611,0;-3.8298,10.7987,0;-6.2697,9.8997,0;-4.3489,12.2108,0;-6.7909,11.3111,0;-1.0376,.0273,0;-1.36,.5838,0;-9.2177,22.23,0;-9.102,21.5973,0;1.0376,.0273,0;-7.6386,23.5763,0;-.321,-.3833,0;-8.9389,23.0074,0;1.3597,1.4149,0;-6.4932,22.7294,0;3.5658,-.4163,0;3.3931,.5687,0;3.972,.1626,0;-5.3563,25.9349,0;-4.8487,25.0733,0;-4.6717,25.7579,0;-2.3738,4.1449,0;-1.4355,4.4906,0;-7.5631,18.2297,0;-6.6248,18.5754,0;-3.7567,7.8982,0;-2.8183,8.2439,0;-6.1803,14.4764,0;-5.2419,14.8221,0;2.6331,4.8486,0;1.6948,5.1943,0;-1.0898,3.5522,0;-2.0281,3.2065,0;-6.9705,19.5138,0;-7.9088,19.1681,0;-3.2964,20.9427,0;-3.7862,20.0708,0;-2.7195,5.0832,0;-1.7812,5.4289,0;-7.2174,17.2914,0;-6.2791,17.6371,0;-2.4726,7.3056,0;-3.411,6.9599,0;-5.5876,15.7604,0;-6.526,15.4147,0;1.0033,3.3177,0;-5.5299,21.0503,0;2.2874,3.9103,0;-4.1683,21.4324,0;-3.3133,9.3937,0;-4.8726,13.626,0;2.1898,6.3441,0;2.0239,1.1399,0;-5.52,23.7504,0;.9521,-1.8113,0;-8.8966,24.92,0;-2.2394,20.2721,0;2.7951,3.119,0;-4.2953,22.364,0;.795,4.9216,0;-4.6478,19.6946,0;

Duplicates CHEMBL5185214_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185214_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185214_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185214_m2.sdf

Formula	C₅₃H₆₉N₅O₂₀S₂
MW	1160.27
InChIKey	SURLEEJRGQVHML-JHJAYTITNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	151
Number_Heavy_Atoms	80
Number_Rings	5
Number_Bonds	155
Rotat_Bonds	45
Unbranched_Chain	8
Chiral_Centers	12
ONatoms	25
HB_Donor	14
HB_Acceptor	16
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	20
Lipinski_HB_Donors	12
Lipinski_HB_Acceptors	25
Lipinski_Violations	3
XLogP3	0
XLogP	-0.95
logP	0.7842
PSA	449.23
MR	287.647
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-898.82174
PM7_Total_Energy_ev	-14637.96968
PM7_Electronic_Energy_ev	-179275.1747
PM7_Dipole_Debye	12.58735
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.96
PM7_LUMO_Energy_ev	1.596
PM7_COSMO_Area_square_ang	1109.24
PM7_COSMO_Volue_cubic_ang	1318.87
PM7_Electron_Affinity_ev	-1.596
PM7_Ionization_Energy_ev	4.96
PM7_Energy_Gap_ev	6.556
PM7_Global_Hardness_ev	3.278
PM7_Global_Softness_ev	0.3050640634533252
PM7_Chemical_Potential_ev	-1.682
PM7_Electronigativity_ev	1.682
PM7_Back_Donation_Energy_ev	-0.8195
PM7_Electrophilicity_ev	0.4315320317266626
OPENEYE_Name	(2~{R},4~{S},5~{R},6~{R})-5-acetamido-2-[3-[2-[[4-[2-[3-[(2~{R},4~{S},5~{R},6~{R})-5-acetamido-2-carboxylato-4-hydroxy-6-[(1~{R},2~{R})-1,2,3-trihydroxypropyl]tetrahydropyran-2-yl]oxypropylsulfanyl]ethylcarbamoyl]benzoyl]amino]ethylsulfanyl]propoxy]-6-[(1~{R},2~{R})-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxy-tetrahydropyran-2-carboxylate
SMILES	c1ccc(cc1)c2ccc(cc2)C(=O)NCC(C(C3C(C(CC(O3)(C(=O)[O-])OCCCSCCNC(=O)c4ccc(cc4)C(=O)NCCSCCCOC5(CC(C(C(O5)C(C(CO)O)O)NC(=O)C)O)C(=O)[O-])O)NC(=O)C)O)O
Canonical_SMILES	OC[C@H]([C@H]([C@@H]1O[C@](OCCCSCCNC(=O)c2ccc(cc2)C(=O)NCCSCCCO[C@@]2(C[C@H](O)[C@H]([C@@H](O2)[C@@H]([C@@H](CNC(=O)c2ccc(cc2)c2ccccc2)O)O)NC(=O)C)C(=O)O)(C[C@@H]([C@H]1NC(=O)C)O)C(=O)O)O)O
InChI	1/C53H71N5O20S2/c1-30(60)57-41-37(62)26-52(50(71)72,77-45(41)43(66)39(64)28-56-49(70)36-12-10-33(11-13-36)32-8-4-3-5-9-32)75-20-6-22-79-24-18-54-47(68)34-14-16-35(17-15-34)48(69)55-19-25-80-23-7-21-76-53(51(73)74)27-38(63)42(58-31(2)61)46(78-53)44(67)40(65)29-59/h3-5,8-17,37-46,59,62-67H,6-7,18-29H2,1-2H3,(H,54,68)(H,55,69)(H,56,70)(H,57,60)(H,58,61)(H,71,72)(H,73,74)/p-2/fC53H69N5O20S2/h54-58H/q-2
InChI_3D	1S/C53H71N5O20S2/c1-30(60)57-41-37(62)26-52(50(71)72,77-45(41)43(66)39(64)28-56-49(70)36-12-10-33(11-13-36)32-8-4-3-5-9-32)75-20-6-22-79-24-18-54-47(68)34-14-16-35(17-15-34)48(69)55-19-25-80-23-7-21-76-53(51(73)74)27-38(63)42(58-31(2)61)46(78-53)44(67)40(65)29-59/h3-5,8-17,37-46,59,62-67H,6-7,18-29H2,1-2H3,(H,54,68)(H,55,69)(H,56,70)(H,57,60)(H,58,61)(H,71,72)(H,73,74)/t37-,38-,39+,40+,41+,42+,43+,44+,45+,46+,52+,53+/m0/s1
AuxInfo	1/1/N:36,37,1,2,3,38,39,4,5,6,7,8,9,10,11,12,13,40,41,43,44,46,47,48,49,26,27,42,45,24,25,14,15,17,18,16,30,31,52,53,28,29,50,51,32,33,20,21,19,22,23,34,35,54,55,56,57,58,72,66,67,70,71,75,76,73,74,62,63,61,59,64,60,65,77,78,68,69,79,80/E:(4,5)(8,9)(10,11)(12,13)(14,15)(16,17)(71,72)(73,74)/F:m/E:m/rA:149cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNO-O-OOOOOOOOOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d10;s11;d4s5;s6d7s14;s8d9;s10d11;s12d13;s16;s17;s18;;;;;;;;;s26s28;s27s29;s28;s29;s22s26;s23s27;s24;s25;;;;;;s38;s39;;s38;s39;s40;s41;s32;s33;s42s50;s45s51;s20s40;s21s41;s19s42;s24s28;s25s29;s22;s23;d19;d20;d21;d22;d23;d24;d25;s32s34;s33s35;s30;s31;s45;s50;s51;s52;s53;s34s43;s35s44;s46s48;s47s49;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s26;s26;s27;s27;s28;s29;s30;s31;s32;s33;s36;s36;s36;s37;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s70;s71;s72;s73;s74;s75;s76;/rC:5.5766,11.7791,0;4.5906,11.6122,0;6.2186,11.0124,0;4.2431,10.669,0;5.8711,10.0692,0;3.5499,8.7874,0;5.1779,8.1876,0;3.2023,7.8442,0;4.8304,7.2444,0;-4.3224,10.8843,0;-5.9504,10.2845,0;-4.6699,11.8275,0;-6.2979,11.2277,0;4.8816,9.8927,0;4.5359,8.9544,0;3.8408,7.0679,0;-4.9644,10.1175,0;-5.6594,12.004,0;3.4951,6.1296,0;-4.6187,9.1792,0;-6.0051,12.9423,0;-2.5903,1.1954,0;-9.6414,20.3337,0;2.4945,-.0965,0;-5.9641,24.9965,0;-.8675,.4975,0;-8.7833,21.9825,0;.8675,.4975,0;-7.463,23.1082,0;;-8.4459,22.9239,0;.8675,1.5027,0;-6.8108,22.3433,0;-.8675,1.5027,0;-8.1311,21.2176,0;3.4795,.0762,0;-5.1025,25.5041,0;-1.9046,4.3177,0;-7.0939,18.4026,0;-3.2875,8.0711,0;-5.7111,14.6492,0;2.1639,5.0215,0;-1.5589,3.3794,0;-7.4397,19.3409,0;-3.5413,20.5067,0;-2.2504,5.2561,0;-6.7482,17.4642,0;-2.9418,7.1327,0;-6.0568,15.5876,0;1.4725,3.1448,0;-5.2851,21.4862,0;1.8182,4.0831,0;-4.4132,20.9965,0;-3.6332,9.0094,0;-5.3654,13.7109,0;2.5096,5.9598,0;1.8525,.6702,0;-5.9552,23.9965,0;-2.9305,.2551,0;-10.5104,20.8286,0;4.1349,5.361,0;-5.2585,8.4106,0;-6.9906,13.1121,0;-3.2346,1.9602,0;-9.6355,19.3337,0;2.1516,-1.0358,0;-6.8345,25.4888,0;0,2.0104,0;-7.1416,21.3941,0;1.1236,-1.3417,0;-8.4614,24.6739,0;-2.6695,20.017,0;2.4108,2.7991,0;-4.7953,22.3581,0;.8799,4.4288,0;-4.9029,20.1246,0;-1.2132,2.441,0;-7.7854,20.2793,0;-2.5961,6.1944,0;-6.4025,16.5259,0;5.7495,12.2483,0;4.2713,11.997,0;6.7112,11.098,0;3.7501,10.5856,0;6.1921,9.6859,0;3.2305,9.1722,0;5.6705,8.2732,0;2.7094,7.7608,0;5.1514,6.8611,0;-3.8298,10.7987,0;-6.2697,9.8997,0;-4.3489,12.2108,0;-6.7909,11.3111,0;-1.0376,.0273,0;-1.36,.5838,0;-9.2177,22.23,0;-9.102,21.5973,0;1.0376,.0273,0;-7.6386,23.5763,0;-.321,-.3833,0;-8.9389,23.0074,0;1.3597,1.4149,0;-6.4932,22.7294,0;3.5658,-.4163,0;3.3931,.5687,0;3.972,.1626,0;-5.3563,25.9349,0;-4.8487,25.0733,0;-4.6717,25.7579,0;-2.3738,4.1449,0;-1.4355,4.4906,0;-7.5631,18.2297,0;-6.6248,18.5754,0;-3.7567,7.8982,0;-2.8183,8.2439,0;-6.1803,14.4764,0;-5.2419,14.8221,0;2.6331,4.8486,0;1.6948,5.1943,0;-1.0898,3.5522,0;-2.0281,3.2065,0;-6.9705,19.5138,0;-7.9088,19.1681,0;-3.2964,20.9427,0;-3.7862,20.0708,0;-2.7195,5.0832,0;-1.7812,5.4289,0;-7.2174,17.2914,0;-6.2791,17.6371,0;-2.4726,7.3056,0;-3.411,6.9599,0;-5.5876,15.7604,0;-6.526,15.4147,0;1.0033,3.3177,0;-5.5299,21.0503,0;2.2874,3.9103,0;-4.1683,21.4324,0;-3.3133,9.3937,0;-4.8726,13.626,0;2.1898,6.3441,0;2.0239,1.1399,0;-5.52,23.7504,0;.9521,-1.8113,0;-8.8966,24.92,0;-2.2394,20.2721,0;2.7951,3.119,0;-4.2953,22.364,0;.795,4.9216,0;-4.6478,19.6946,0;
Duplicates	CHEMBL5185214_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185214_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185214_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185214_m2.sdf