CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186594 (2528452)

Formula C₄₃H₆₁N₉O₁₃S₂

MW 976.13

InChIKey RRTBKPAJZZSWKG-BAIWKCOINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 128

Number_Heavy_Atoms 67

Number_Rings 3

Number_Bonds 130

Rotat_Bonds 35

Unbranched_Chain 4

Chiral_Centers 6

ONatoms 22

HB_Donor 9

HB_Acceptor 12

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 22

Lipinski_Violations 3

XLogP3 0

XLogP -0.99

logP 4.3716

PSA 378.37

MR 248.147

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -566.12111

PM7_Total_Energy_ev -11977.33629

PM7_Electronic_Energy_ev -169455.89117

PM7_Dipole_Debye 9.97292

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.534

PM7_LUMO_Energy_ev -0.588

PM7_COSMO_Area_square_ang 769.38

PM7_COSMO_Volue_cubic_ang 1184.37

PM7_Electron_Affinity_ev 0.588

PM7_Ionization_Energy_ev 8.534

PM7_Energy_Gap_ev 7.946

PM7_Global_Hardness_ev 3.973

PM7_Global_Softness_ev 0.2516989680342311

PM7_Chemical_Potential_ev -4.561

PM7_Electronigativity_ev 4.561

PM7_Back_Donation_Energy_ev -0.99325

PM7_Electrophilicity_ev 2.6180117040020137

OPENEYE_Name (3~{S})-3-[[(2~{S})-4-amino-4-oxo-2-[4-[(4-phenoxyphenyl)sulfonylamino]butanoylamino]butanoyl]amino]-4-[[(1~{S})-2-[[(1~{S})-1-[[(1~{S})-1-[(2~{S})-2-carbamoylpyrrolidine-1-carbonyl]-3-methylsulfanyl-propyl]carbamoyl]-3-methyl-butyl]amino]-1-methyl-2-oxo-ethyl]amino]-4-oxo-butanoic acid

SMILES c1ccc(cc1)Oc2ccc(cc2)S(=O)(=O)NCCCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)N)CCSC)CC(C)C)C)CC(=O)O)CC(=O)N

Canonical_SMILES CSCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCNS(=O)(=O)c1ccc(cc1)Oc1ccccc1)CC(=O)N)CC(=O)O)C)CC(C)C

InChI 1/C43H61N9O13S2/c1-25(2)22-31(41(60)49-30(18-21-66-4)43(62)52-20-9-12-34(52)38(45)57)50-39(58)26(3)47-40(59)33(24-37(55)56)51-42(61)32(23-35(44)53)48-36(54)13-8-19-46-67(63,64)29-16-14-28(15-17-29)65-27-10-6-5-7-11-27/h5-7,10-11,14-17,25-26,30-34,46H,8-9,12-13,18-24H2,1-4H3,(H2,44,53)(H2,45,57)(H,47,59)(H,48,54)(H,49,60)(H,50,58)(H,51,61)(H,55,56)/f/h47-51,55H,44-45H2

InChI_3D 1S/C43H61N9O13S2/c1-25(2)22-31(41(60)49-30(18-21-66-4)43(62)52-20-9-12-34(52)38(45)57)50-39(58)26(3)47-40(59)33(24-37(55)56)51-42(61)32(23-35(44)53)48-36(54)13-8-19-46-67(63,64)29-16-14-28(15-17-29)65-27-10-6-5-7-11-27/h5-7,10-11,14-17,25-26,30-34,46H,8-9,12-13,18-24H2,1-4H3,(H2,44,53)(H2,45,57)(H,47,59)(H,48,54)(H,49,60)(H,50,58)(H,51,61)(H,55,56)/t26-,30-,31-,32-,33-,34-/m0/s1

AuxInfo 1/1/N:27,28,26,29,1,2,3,33,22,4,5,23,31,6,7,8,9,34,36,24,37,35,30,32,43,40,10,11,12,38,39,41,42,25,15,16,21,13,18,20,17,19,14,46,45,52,50,48,47,49,51,44,55,56,61,64,53,58,60,57,59,54,62,63,65,66,67/E:(1,2)(6,7)(10,11)(14,15)(16,17)(55,56)(63,64)/F:27,28,26,29,1,2,3,33,22,4,5,23,31,6,7,8,9,34,36,24,37,35,30,32,43,40,10,11,12,38,39,41,42,25,15,16,21,13,18,20,17,19,14,46,45,52,50,48,47,49,51,44,55,56,64,61,53,58,60,57,59,54,62,63,65,66,67/E:(1,2)(6,7)(10,11)(14,15)(16,17)(63,64)/CRV:67.6/rA:128cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;;;;;;s22;s22;s13s23;;;;;s15;s16;s21;s31;;;s33;s34;s14s34;s17s35;s18s26;s19s30;s20s32;s27s28s35;s14s24s25;s13;s15;s17s38;s16s41;s18s39;s20s40;s19s42;s36;d13;d14;d15;d16;d17;d18;d19;d20;d21;;;s21;s10s11;s29s37;s12s52d62d63;s1;s2;s3;s4;s5;s6;s7;s8;s9;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;s40;s41;s42;s43;s45;s45;s46;s46;s47;s48;s49;s50;s51;s52;s64;/rC:1.4771,22.9161,0;1.981,22.0523,0;.4771,22.9175,0;1.4797,21.181,0;-.0242,22.0462,0;1.1032,18.7958,0;-.398,17.926,0;1.6072,17.9261,0;.1059,17.0563,0;.4746,21.1735,0;.1032,18.7914,0;1.1111,17.0519,0;2.9108,.2372,0;.4981,3.2926,0;1.8552,9.1248,0;.119,11.8542,0;-.1379,4.6577,0;-1.5049,5.2895,0;-.377,9.2554,0;-2.3744,7.5203,0;-3.6093,9.3844,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-3.2385,6.2869,0;-2.5008,2.556,0;-2.1326,1.1905,0;4.8244,5.7992,0;.9884,9.6235,0;.6177,12.721,0;-2.7425,8.8857,0;1.1164,13.5878,0;2.2286,4.2952,0;-1.1353,2.9241,0;1.615,14.4546,0;3.0939,4.7966,0;1.3634,3.7939,0;-.6366,3.7909,0;-2.3717,5.7882,0;.1217,10.1222,0;-1.8757,8.3871,0;-1.634,2.0573,0;.5008,1.5426,0;3.7208,.8236,0;2.7205,9.6261,0;.8621,4.6592,0;.6203,10.9889,0;-1.5034,4.2895,0;-1.873,6.655,0;-1.377,9.2538,0;2.1137,15.3214,0;3.0136,-.7575,0;-.3687,3.7913,0;1.8568,8.1248,0;-.881,11.8527,0;-.6393,5.5229,0;-.6397,5.7909,0;.1243,8.3901,0;-3.3744,7.5187,0;-3.6108,10.3844,0;2.4777,16.6879,0;.7471,15.6853,0;-4.4745,8.8831,0;-.3981,19.6567,0;3.9592,5.2979,0;1.6124,16.1866,0;1.7264,23.3495,0;2.481,22.0538,0;.227,23.3505,0;1.7316,20.7491,0;-.5242,22.0469,0;1.3519,19.2296,0;-.898,17.926,0;2.1072,17.9283,0;-.1447,16.6236,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-2.9892,6.7203,0;-3.6719,6.5362,0;-3.4878,5.8535,0;-2.2514,2.9894,0;-2.7501,2.1226,0;-2.9341,2.8053,0;-2.566,1.4398,0;-1.6992,.9412,0;-2.382,.7571,0;5.0751,5.3666,0;4.5738,6.2318,0;5.2571,6.0499,0;1.2378,10.0569,0;.7391,9.1901,0;1.0511,12.4717,0;.1843,12.9703,0;-2.4931,9.3191,0;-2.9918,8.4523,0;.683,13.8371,0;1.5498,13.3384,0;2.4793,3.8626,0;1.978,4.7279,0;-1.5687,3.1734,0;-.7019,2.6747,0;1.1816,14.7039,0;2.0484,14.2052,0;2.8432,5.2292,0;3.3446,4.3639,0;1.614,3.3613,0;-.2032,3.5415,0;-2.6211,5.3548,0;-.3117,10.3715,0;-1.4423,8.1377,0;-1.2006,1.8079,0;3.6694,1.321,0;4.1772,.6194,0;2.7197,10.1261,0;3.1539,9.3768,0;1.1114,5.0926,0;1.1203,10.9897,0;-1.936,4.0389,0;-1.373,6.6558,0;-1.6277,9.6865,0;2.6137,15.3221,0;-4.9079,9.1324,0;

Duplicates CHEMBL5186594

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186594.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186594.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186594.sdf

Formula	C₄₃H₆₁N₉O₁₃S₂
MW	976.13
InChIKey	RRTBKPAJZZSWKG-BAIWKCOINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	128
Number_Heavy_Atoms	67
Number_Rings	3
Number_Bonds	130
Rotat_Bonds	35
Unbranched_Chain	4
Chiral_Centers	6
ONatoms	22
HB_Donor	9
HB_Acceptor	12
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	22
Lipinski_Violations	3
XLogP3	0
XLogP	-0.99
logP	4.3716
PSA	378.37
MR	248.147
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-566.12111
PM7_Total_Energy_ev	-11977.33629
PM7_Electronic_Energy_ev	-169455.89117
PM7_Dipole_Debye	9.97292
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.534
PM7_LUMO_Energy_ev	-0.588
PM7_COSMO_Area_square_ang	769.38
PM7_COSMO_Volue_cubic_ang	1184.37
PM7_Electron_Affinity_ev	0.588
PM7_Ionization_Energy_ev	8.534
PM7_Energy_Gap_ev	7.946
PM7_Global_Hardness_ev	3.973
PM7_Global_Softness_ev	0.2516989680342311
PM7_Chemical_Potential_ev	-4.561
PM7_Electronigativity_ev	4.561
PM7_Back_Donation_Energy_ev	-0.99325
PM7_Electrophilicity_ev	2.6180117040020137
OPENEYE_Name	(3~{S})-3-[[(2~{S})-4-amino-4-oxo-2-[4-[(4-phenoxyphenyl)sulfonylamino]butanoylamino]butanoyl]amino]-4-[[(1~{S})-2-[[(1~{S})-1-[[(1~{S})-1-[(2~{S})-2-carbamoylpyrrolidine-1-carbonyl]-3-methylsulfanyl-propyl]carbamoyl]-3-methyl-butyl]amino]-1-methyl-2-oxo-ethyl]amino]-4-oxo-butanoic acid
SMILES	c1ccc(cc1)Oc2ccc(cc2)S(=O)(=O)NCCCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)N)CCSC)CC(C)C)C)CC(=O)O)CC(=O)N
Canonical_SMILES	CSCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCNS(=O)(=O)c1ccc(cc1)Oc1ccccc1)CC(=O)N)CC(=O)O)C)CC(C)C
InChI	1/C43H61N9O13S2/c1-25(2)22-31(41(60)49-30(18-21-66-4)43(62)52-20-9-12-34(52)38(45)57)50-39(58)26(3)47-40(59)33(24-37(55)56)51-42(61)32(23-35(44)53)48-36(54)13-8-19-46-67(63,64)29-16-14-28(15-17-29)65-27-10-6-5-7-11-27/h5-7,10-11,14-17,25-26,30-34,46H,8-9,12-13,18-24H2,1-4H3,(H2,44,53)(H2,45,57)(H,47,59)(H,48,54)(H,49,60)(H,50,58)(H,51,61)(H,55,56)/f/h47-51,55H,44-45H2
InChI_3D	1S/C43H61N9O13S2/c1-25(2)22-31(41(60)49-30(18-21-66-4)43(62)52-20-9-12-34(52)38(45)57)50-39(58)26(3)47-40(59)33(24-37(55)56)51-42(61)32(23-35(44)53)48-36(54)13-8-19-46-67(63,64)29-16-14-28(15-17-29)65-27-10-6-5-7-11-27/h5-7,10-11,14-17,25-26,30-34,46H,8-9,12-13,18-24H2,1-4H3,(H2,44,53)(H2,45,57)(H,47,59)(H,48,54)(H,49,60)(H,50,58)(H,51,61)(H,55,56)/t26-,30-,31-,32-,33-,34-/m0/s1
AuxInfo	1/1/N:27,28,26,29,1,2,3,33,22,4,5,23,31,6,7,8,9,34,36,24,37,35,30,32,43,40,10,11,12,38,39,41,42,25,15,16,21,13,18,20,17,19,14,46,45,52,50,48,47,49,51,44,55,56,61,64,53,58,60,57,59,54,62,63,65,66,67/E:(1,2)(6,7)(10,11)(14,15)(16,17)(55,56)(63,64)/F:27,28,26,29,1,2,3,33,22,4,5,23,31,6,7,8,9,34,36,24,37,35,30,32,43,40,10,11,12,38,39,41,42,25,15,16,21,13,18,20,17,19,14,46,45,52,50,48,47,49,51,44,55,56,64,61,53,58,60,57,59,54,62,63,65,66,67/E:(1,2)(6,7)(10,11)(14,15)(16,17)(63,64)/CRV:67.6/rA:128cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;;;;;;s22;s22;s13s23;;;;;s15;s16;s21;s31;;;s33;s34;s14s34;s17s35;s18s26;s19s30;s20s32;s27s28s35;s14s24s25;s13;s15;s17s38;s16s41;s18s39;s20s40;s19s42;s36;d13;d14;d15;d16;d17;d18;d19;d20;d21;;;s21;s10s11;s29s37;s12s52d62d63;s1;s2;s3;s4;s5;s6;s7;s8;s9;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;s40;s41;s42;s43;s45;s45;s46;s46;s47;s48;s49;s50;s51;s52;s64;/rC:1.4771,22.9161,0;1.981,22.0523,0;.4771,22.9175,0;1.4797,21.181,0;-.0242,22.0462,0;1.1032,18.7958,0;-.398,17.926,0;1.6072,17.9261,0;.1059,17.0563,0;.4746,21.1735,0;.1032,18.7914,0;1.1111,17.0519,0;2.9108,.2372,0;.4981,3.2926,0;1.8552,9.1248,0;.119,11.8542,0;-.1379,4.6577,0;-1.5049,5.2895,0;-.377,9.2554,0;-2.3744,7.5203,0;-3.6093,9.3844,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-3.2385,6.2869,0;-2.5008,2.556,0;-2.1326,1.1905,0;4.8244,5.7992,0;.9884,9.6235,0;.6177,12.721,0;-2.7425,8.8857,0;1.1164,13.5878,0;2.2286,4.2952,0;-1.1353,2.9241,0;1.615,14.4546,0;3.0939,4.7966,0;1.3634,3.7939,0;-.6366,3.7909,0;-2.3717,5.7882,0;.1217,10.1222,0;-1.8757,8.3871,0;-1.634,2.0573,0;.5008,1.5426,0;3.7208,.8236,0;2.7205,9.6261,0;.8621,4.6592,0;.6203,10.9889,0;-1.5034,4.2895,0;-1.873,6.655,0;-1.377,9.2538,0;2.1137,15.3214,0;3.0136,-.7575,0;-.3687,3.7913,0;1.8568,8.1248,0;-.881,11.8527,0;-.6393,5.5229,0;-.6397,5.7909,0;.1243,8.3901,0;-3.3744,7.5187,0;-3.6108,10.3844,0;2.4777,16.6879,0;.7471,15.6853,0;-4.4745,8.8831,0;-.3981,19.6567,0;3.9592,5.2979,0;1.6124,16.1866,0;1.7264,23.3495,0;2.481,22.0538,0;.227,23.3505,0;1.7316,20.7491,0;-.5242,22.0469,0;1.3519,19.2296,0;-.898,17.926,0;2.1072,17.9283,0;-.1447,16.6236,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-2.9892,6.7203,0;-3.6719,6.5362,0;-3.4878,5.8535,0;-2.2514,2.9894,0;-2.7501,2.1226,0;-2.9341,2.8053,0;-2.566,1.4398,0;-1.6992,.9412,0;-2.382,.7571,0;5.0751,5.3666,0;4.5738,6.2318,0;5.2571,6.0499,0;1.2378,10.0569,0;.7391,9.1901,0;1.0511,12.4717,0;.1843,12.9703,0;-2.4931,9.3191,0;-2.9918,8.4523,0;.683,13.8371,0;1.5498,13.3384,0;2.4793,3.8626,0;1.978,4.7279,0;-1.5687,3.1734,0;-.7019,2.6747,0;1.1816,14.7039,0;2.0484,14.2052,0;2.8432,5.2292,0;3.3446,4.3639,0;1.614,3.3613,0;-.2032,3.5415,0;-2.6211,5.3548,0;-.3117,10.3715,0;-1.4423,8.1377,0;-1.2006,1.8079,0;3.6694,1.321,0;4.1772,.6194,0;2.7197,10.1261,0;3.1539,9.3768,0;1.1114,5.0926,0;1.1203,10.9897,0;-1.936,4.0389,0;-1.373,6.6558,0;-1.6277,9.6865,0;2.6137,15.3221,0;-4.9079,9.1324,0;
Duplicates	CHEMBL5186594
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186594.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186594.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186594.sdf