CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191176 (2533468)

Formula C₅₁H₆₈N₂O₁₄S

MW 965.16

InChIKey IUGUAXQCRHVNRC-JDVNFPLTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 136

Number_Heavy_Atoms 68

Number_Rings 4

Number_Bonds 139

Rotat_Bonds 26

Unbranched_Chain 5

Chiral_Centers 11

ONatoms 16

HB_Donor 6

HB_Acceptor 10

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 13

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 16

Lipinski_Violations 4

XLogP3 0

XLogP 5.43

logP 5.9274

PSA 248.76

MR 258.774

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -500.57187

PM7_Total_Energy_ev -11863.51691

PM7_Electronic_Energy_ev -154814.68209

PM7_Dipole_Debye 6.35846

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.661

PM7_LUMO_Energy_ev -0.655

PM7_COSMO_Area_square_ang 862.38

PM7_COSMO_Volue_cubic_ang 1205.35

PM7_Electron_Affinity_ev 0.655

PM7_Ionization_Energy_ev 8.661

PM7_Energy_Gap_ev 8.006

PM7_Global_Hardness_ev 4.003

PM7_Global_Softness_ev 0.2498126405196103

PM7_Chemical_Potential_ev -4.658

PM7_Electronigativity_ev 4.658

PM7_Back_Donation_Energy_ev -1.00075

PM7_Electrophilicity_ev 2.710087934049463

OPENEYE_Name [3-[(2~{E},4~{E},6~{E})-7-[(2~{R},3~{R},4~{S},5~{S})-3,4-dihydroxy-5-[(1~{R},2~{S},3~{E},5~{E})-2-methoxy-1,3-dimethyl-7-[[(2~{S})-2-[(2~{R},3~{R},4~{R},6~{S})-2,3,4-trihydroxy-5,5-dimethyl-6-[(1~{E},3~{Z})-penta-1,3-dienyl]tetrahydropyran-2-yl]butanoyl]amino]hepta-3,5-dienyl]tetrahydrofuran-2-yl]-2-methyl-hepta-2,4,6-trienoyl]-1-methyl-2-oxo-4-pyridyl] 4-methylbenzenesulfonate

SMILES c1cc(ccc1C)S(=O)(=O)Oc2ccn(c(=O)c2C(=O)C(=CC=CC=CC3C(C(C(O3)C(C)C(C(=CC=CCNC(=O)C(C4(C(C(C(C(O4)C=CC=CC)(C)C)O)O)O)CC)C)OC)O)O)C)C

Canonical_SMILES C/C=CC=C[C@@H]1O[C@](O)([C@@H](C(=O)NC/C=C/C=C(/[C@H]([C@H]([C@@H]2O[C@@H]([C@@H]([C@@H]2O)O)/C=C/C=C/C=C(/C(=O)c2c(ccn(c2=O)C)OS(=O)(=O)c2ccc(cc2)C)C)C)OC)C)CC)[C@@H]([C@@H](C1(C)C)O)O

InChI 1/C51H68N2O14S/c1-11-13-15-23-39-50(7,8)46(57)47(58)51(61,66-39)36(12-2)48(59)52-29-19-18-21-33(5)44(64-10)34(6)45-43(56)42(55)38(65-45)22-17-14-16-20-32(4)41(54)40-37(28-30-53(9)49(40)60)67-68(62,63)35-26-24-31(3)25-27-35/h11,13-28,30,34,36,38-39,42-47,55-58,61H,12,29H2,1-10H3,(H,52,59)/f/h52H

InChI_3D 1S/C51H68N2O14S/c1-11-13-15-23-39-50(7,8)46(57)47(58)51(61,66-39)36(12-2)48(59)52-29-19-18-21-33(5)44(64-10)34(6)45-43(56)42(55)38(65-45)22-17-14-16-20-32(4)41(54)40-37(28-30-53(9)49(40)60)67-68(62,63)35-26-24-31(3)25-27-35/h11,13-28,30,34,36,38-39,42-47,55-58,61H,12,29H2,1-10H3,(H,52,59)/b13-11-,16-14+,19-18+,22-17+,23-15+,32-20+,33-21+/t34-,36-,38-,39+,42+,43+,44-,45+,46+,47-,51-/m1/s1

AuxInfo 1/1/N:38,43,37,39,40,44,41,42,45,46,22,48,16,12,15,13,14,17,23,18,19,20,21,1,2,3,4,7,47,8,5,25,26,51,6,50,10,28,29,9,24,30,31,49,34,32,33,27,11,35,36,53,52,55,61,62,63,64,56,54,65,57,58,67,59,60,66,68/E:(7,8)(24,25)(26,27)(62,63)/F:m/E:m/CRV:68.6/rA:136cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;s7d9;s9;;w12;s12;;s15;;s13;s17;w14;w15;w16;w17;s9;w18s24;w19;;s20;s21;s28;s30;;s32;s31;s29s32;s33;s5;s22;s25;s26;s35;s35;;;;;s23;s43;s26;s27s36s48;s34s44s49;s8s11s45;s27s47;d11;d24;d27;;;s28s34;s29s36;s30;s31;s32;s33;s36;s10;s46s49;s6d57d58s66;s1;s2;s3;s4;s7;s8;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s28;s29;s30;s31;s32;s33;s34;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s46;s47;s47;s48;s48;s49;s50;s51;s53;s61;s62;s63;s64;s65;/rC:2.6085,-4.2577,0;3.476,-2.7552,0;1.738,-3.7551,0;2.6055,-2.2526,0;3.4731,-3.7552,0;1.7321,-2.75,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;4.333,1.4925,0;4.3316,.4925,0;5.1998,1.9912,0;15.4009,6.0463,0;14.8195,6.8599,0;10.9285,2.3505,0;3.4648,-.0063,0;10.0157,2.759,0;5.2012,2.9912,0;16.3962,6.143,0;15.2333,7.7702,0;11.7386,2.9367,0;1.7328,-.0038,0;2.5995,.495,0;9.9131,3.7537,0;14.3743,2.706,0;6.068,3.49,0;16.9777,5.3295,0;6.4715,2.5751,0;7.4676,2.6789,0;17.7323,3.767,0;16.8331,3.3295,0;7.6791,3.6579,0;17.8088,4.7641,0;16.0019,3.8948,0;4.3391,-4.2552,0;14.6519,8.5838,0;2.601,1.495,0;10.7232,4.3399,0;18.5284,6.3594,0;19.5044,4.3309,0;14.4701,.472,0;7.1748,4.9792,0;0,3.0104,0;9.8173,5.9877,0;12.6514,2.5282,0;14.8786,1.3847,0;9.0003,4.1622,0;15.287,2.2975,0;8.0876,4.5707,0;0,2.0104,0;13.5641,2.1198,0;1.735,2.0001,0;1.7313,-1.0038,0;14.2717,3.7007,0;.366,-3.116,0;1.366,-1.384,0;6.8097,4.1613,0;16.07,4.8977,0;6.8324,.8627,0;8.4619,2.5719,0;18.7273,3.8667,0;17.8589,1.9117,0;15.0316,4.1367,0;0,-1.75,0;9.4088,5.075,0;.866,-2.25,0;2.6092,-4.7577,0;3.9094,-2.5058,0;1.3057,-4.0064,0;2.607,-1.7526,0;-1.3001,.2469,0;-1.3012,1.7514,0;3.9004,1.7431,0;4.7642,.2418,0;5.6324,1.7406,0;15.194,5.5911,0;14.3218,6.8115,0;10.9798,1.8531,0;3.4641,-.5063,0;9.6106,2.4659,0;4.7686,3.2418,0;16.6032,6.5982,0;15.731,7.8186,0;11.6873,3.4341,0;5.7739,3.8943,0;17.3271,5.6871,0;5.9956,2.4218,0;7.4668,2.1789,0;17.8687,3.286,0;16.4847,2.9709,0;8.1542,3.5022,0;4.5891,-3.8222,0;4.0891,-4.6882,0;4.7721,-4.5052,0;15.0587,8.8745,0;14.2451,8.2931,0;14.3612,8.9906,0;3.101,1.4943,0;2.101,1.4957,0;2.6017,1.995,0;10.4301,4.745,0;11.0163,3.9349,0;11.1283,4.6331,0;18.0726,6.5649,0;18.9841,6.1538,0;18.7339,6.8151,0;19.6281,4.8153,0;19.3806,3.8465,0;19.9888,4.2071,0;14.9265,.2677,0;14.0137,.6762,0;14.2658,.0156,0;7.379,5.4355,0;6.7184,5.1834,0;6.9705,4.5228,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;10.2737,5.7835,0;9.3609,6.192,0;10.0215,6.4441,0;12.8556,2.9846,0;12.4471,2.0719,0;14.4222,1.589,0;15.3349,1.1805,0;8.7961,3.7058,0;15.7434,2.0933,0;8.2918,5.0271,0;13.6155,1.6224,0;6.4603,.5288,0;8.6641,2.1147,0;19.0193,3.4608,0;17.6547,1.4554,0;14.8937,4.6173,0;

Duplicates CHEMBL5191176

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191176.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191176.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191176.sdf

Formula	C₅₁H₆₈N₂O₁₄S
MW	965.16
InChIKey	IUGUAXQCRHVNRC-JDVNFPLTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	136
Number_Heavy_Atoms	68
Number_Rings	4
Number_Bonds	139
Rotat_Bonds	26
Unbranched_Chain	5
Chiral_Centers	11
ONatoms	16
HB_Donor	6
HB_Acceptor	10
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	13
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	16
Lipinski_Violations	4
XLogP3	0
XLogP	5.43
logP	5.9274
PSA	248.76
MR	258.774
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-500.57187
PM7_Total_Energy_ev	-11863.51691
PM7_Electronic_Energy_ev	-154814.68209
PM7_Dipole_Debye	6.35846
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.661
PM7_LUMO_Energy_ev	-0.655
PM7_COSMO_Area_square_ang	862.38
PM7_COSMO_Volue_cubic_ang	1205.35
PM7_Electron_Affinity_ev	0.655
PM7_Ionization_Energy_ev	8.661
PM7_Energy_Gap_ev	8.006
PM7_Global_Hardness_ev	4.003
PM7_Global_Softness_ev	0.2498126405196103
PM7_Chemical_Potential_ev	-4.658
PM7_Electronigativity_ev	4.658
PM7_Back_Donation_Energy_ev	-1.00075
PM7_Electrophilicity_ev	2.710087934049463
OPENEYE_Name	[3-[(2~{E},4~{E},6~{E})-7-[(2~{R},3~{R},4~{S},5~{S})-3,4-dihydroxy-5-[(1~{R},2~{S},3~{E},5~{E})-2-methoxy-1,3-dimethyl-7-[[(2~{S})-2-[(2~{R},3~{R},4~{R},6~{S})-2,3,4-trihydroxy-5,5-dimethyl-6-[(1~{E},3~{Z})-penta-1,3-dienyl]tetrahydropyran-2-yl]butanoyl]amino]hepta-3,5-dienyl]tetrahydrofuran-2-yl]-2-methyl-hepta-2,4,6-trienoyl]-1-methyl-2-oxo-4-pyridyl] 4-methylbenzenesulfonate
SMILES	c1cc(ccc1C)S(=O)(=O)Oc2ccn(c(=O)c2C(=O)C(=CC=CC=CC3C(C(C(O3)C(C)C(C(=CC=CCNC(=O)C(C4(C(C(C(C(O4)C=CC=CC)(C)C)O)O)O)CC)C)OC)O)O)C)C
Canonical_SMILES	C/C=CC=C[C@@H]1O[C@](O)([C@@H](C(=O)NC/C=C/C=C(/[C@H]([C@H]([C@@H]2O[C@@H]([C@@H]([C@@H]2O)O)/C=C/C=C/C=C(/C(=O)c2c(ccn(c2=O)C)OS(=O)(=O)c2ccc(cc2)C)C)C)OC)C)CC)[C@@H]([C@@H](C1(C)C)O)O
InChI	1/C51H68N2O14S/c1-11-13-15-23-39-50(7,8)46(57)47(58)51(61,66-39)36(12-2)48(59)52-29-19-18-21-33(5)44(64-10)34(6)45-43(56)42(55)38(65-45)22-17-14-16-20-32(4)41(54)40-37(28-30-53(9)49(40)60)67-68(62,63)35-26-24-31(3)25-27-35/h11,13-28,30,34,36,38-39,42-47,55-58,61H,12,29H2,1-10H3,(H,52,59)/f/h52H
InChI_3D	1S/C51H68N2O14S/c1-11-13-15-23-39-50(7,8)46(57)47(58)51(61,66-39)36(12-2)48(59)52-29-19-18-21-33(5)44(64-10)34(6)45-43(56)42(55)38(65-45)22-17-14-16-20-32(4)41(54)40-37(28-30-53(9)49(40)60)67-68(62,63)35-26-24-31(3)25-27-35/h11,13-28,30,34,36,38-39,42-47,55-58,61H,12,29H2,1-10H3,(H,52,59)/b13-11-,16-14+,19-18+,22-17+,23-15+,32-20+,33-21+/t34-,36-,38-,39+,42+,43+,44-,45+,46+,47-,51-/m1/s1
AuxInfo	1/1/N:38,43,37,39,40,44,41,42,45,46,22,48,16,12,15,13,14,17,23,18,19,20,21,1,2,3,4,7,47,8,5,25,26,51,6,50,10,28,29,9,24,30,31,49,34,32,33,27,11,35,36,53,52,55,61,62,63,64,56,54,65,57,58,67,59,60,66,68/E:(7,8)(24,25)(26,27)(62,63)/F:m/E:m/CRV:68.6/rA:136cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;s7d9;s9;;w12;s12;;s15;;s13;s17;w14;w15;w16;w17;s9;w18s24;w19;;s20;s21;s28;s30;;s32;s31;s29s32;s33;s5;s22;s25;s26;s35;s35;;;;;s23;s43;s26;s27s36s48;s34s44s49;s8s11s45;s27s47;d11;d24;d27;;;s28s34;s29s36;s30;s31;s32;s33;s36;s10;s46s49;s6d57d58s66;s1;s2;s3;s4;s7;s8;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s28;s29;s30;s31;s32;s33;s34;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s46;s47;s47;s48;s48;s49;s50;s51;s53;s61;s62;s63;s64;s65;/rC:2.6085,-4.2577,0;3.476,-2.7552,0;1.738,-3.7551,0;2.6055,-2.2526,0;3.4731,-3.7552,0;1.7321,-2.75,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;4.333,1.4925,0;4.3316,.4925,0;5.1998,1.9912,0;15.4009,6.0463,0;14.8195,6.8599,0;10.9285,2.3505,0;3.4648,-.0063,0;10.0157,2.759,0;5.2012,2.9912,0;16.3962,6.143,0;15.2333,7.7702,0;11.7386,2.9367,0;1.7328,-.0038,0;2.5995,.495,0;9.9131,3.7537,0;14.3743,2.706,0;6.068,3.49,0;16.9777,5.3295,0;6.4715,2.5751,0;7.4676,2.6789,0;17.7323,3.767,0;16.8331,3.3295,0;7.6791,3.6579,0;17.8088,4.7641,0;16.0019,3.8948,0;4.3391,-4.2552,0;14.6519,8.5838,0;2.601,1.495,0;10.7232,4.3399,0;18.5284,6.3594,0;19.5044,4.3309,0;14.4701,.472,0;7.1748,4.9792,0;0,3.0104,0;9.8173,5.9877,0;12.6514,2.5282,0;14.8786,1.3847,0;9.0003,4.1622,0;15.287,2.2975,0;8.0876,4.5707,0;0,2.0104,0;13.5641,2.1198,0;1.735,2.0001,0;1.7313,-1.0038,0;14.2717,3.7007,0;.366,-3.116,0;1.366,-1.384,0;6.8097,4.1613,0;16.07,4.8977,0;6.8324,.8627,0;8.4619,2.5719,0;18.7273,3.8667,0;17.8589,1.9117,0;15.0316,4.1367,0;0,-1.75,0;9.4088,5.075,0;.866,-2.25,0;2.6092,-4.7577,0;3.9094,-2.5058,0;1.3057,-4.0064,0;2.607,-1.7526,0;-1.3001,.2469,0;-1.3012,1.7514,0;3.9004,1.7431,0;4.7642,.2418,0;5.6324,1.7406,0;15.194,5.5911,0;14.3218,6.8115,0;10.9798,1.8531,0;3.4641,-.5063,0;9.6106,2.4659,0;4.7686,3.2418,0;16.6032,6.5982,0;15.731,7.8186,0;11.6873,3.4341,0;5.7739,3.8943,0;17.3271,5.6871,0;5.9956,2.4218,0;7.4668,2.1789,0;17.8687,3.286,0;16.4847,2.9709,0;8.1542,3.5022,0;4.5891,-3.8222,0;4.0891,-4.6882,0;4.7721,-4.5052,0;15.0587,8.8745,0;14.2451,8.2931,0;14.3612,8.9906,0;3.101,1.4943,0;2.101,1.4957,0;2.6017,1.995,0;10.4301,4.745,0;11.0163,3.9349,0;11.1283,4.6331,0;18.0726,6.5649,0;18.9841,6.1538,0;18.7339,6.8151,0;19.6281,4.8153,0;19.3806,3.8465,0;19.9888,4.2071,0;14.9265,.2677,0;14.0137,.6762,0;14.2658,.0156,0;7.379,5.4355,0;6.7184,5.1834,0;6.9705,4.5228,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;10.2737,5.7835,0;9.3609,6.192,0;10.0215,6.4441,0;12.8556,2.9846,0;12.4471,2.0719,0;14.4222,1.589,0;15.3349,1.1805,0;8.7961,3.7058,0;15.7434,2.0933,0;8.2918,5.0271,0;13.6155,1.6224,0;6.4603,.5288,0;8.6641,2.1147,0;19.0193,3.4608,0;17.6547,1.4554,0;14.8937,4.6173,0;
Duplicates	CHEMBL5191176
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191176.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191176.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191176.sdf