CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101674_p0 (1792)

Formula C₃₁H₃₉N₅O₉S₂

MW 689.8

InChIKey WNUQYWNOPBJDHK-KUMJJDQINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 47

Number_Rings 4

Number_Bonds 89

Rotat_Bonds 19

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 14

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 0.51

logP 5.3323

PSA 231.23

MR 180.001

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -304.68849

PM7_Total_Energy_ev -8276.60232

PM7_Electronic_Energy_ev -89014.57971

PM7_Dipole_Debye 3.22027

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.272

PM7_LUMO_Energy_ev -0.57

PM7_COSMO_Area_square_ang 606.02

PM7_COSMO_Volue_cubic_ang 829.5

PM7_Electron_Affinity_ev 0.57

PM7_Ionization_Energy_ev 9.272

PM7_Energy_Gap_ev 8.702

PM7_Global_Hardness_ev 4.351

PM7_Global_Softness_ev 0.22983222247759136

PM7_Chemical_Potential_ev -4.921

PM7_Electronigativity_ev 4.921

PM7_Back_Donation_Energy_ev -1.08775

PM7_Electrophilicity_ev 2.782836244541485

OPENEYE_Name (2~{S})-2-[[4-[[4-[[[(2~{R})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]methyl]-1-piperidyl]sulfonyl]phenyl]carbamoylamino]-3-phenyl-propanoic acid

SMILES c1ccc(cc1)CC(C(=O)O)NC(=O)Nc2ccc(cc2)S(=O)(=O)N3CCC(CC3)CNCC(c4ccc(c(c4)NS(=O)(=O)C)O)O

Canonical_SMILES O=C(N[C@H](C(=O)O)Cc1ccccc1)Nc1ccc(cc1)S(=O)(=O)N1CC[C@H](CC1)CNC[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)O

InChI 1/C31H39N5O9S2/c1-46(42,43)35-26-18-23(7-12-28(26)37)29(38)20-32-19-22-13-15-36(16-14-22)47(44,45)25-10-8-24(9-11-25)33-31(41)34-27(30(39)40)17-21-5-3-2-4-6-21/h2-12,18,22,27,29,32,35,37-38H,13-17,19-20H2,1H3,(H,39,40)(H2,33,34,41)/f/h33-34,39H

InChI_3D 1S/C31H39N5O9S2/c1-46(42,43)35-26-18-23(7-12-28(26)37)29(38)20-32-19-22-13-15-36(16-14-22)47(44,45)25-10-8-24(9-11-25)33-31(41)34-27(30(39)40)17-21-5-3-2-4-6-21/h2-12,18,22,27,29,32,35,37-38H,13-17,19-20H2,1H3,(H,39,40)(H2,33,34,41)/t27-,29-/m0/s1

AuxInfo 1/1/N:26,1,2,3,4,5,6,7,8,10,11,9,21,22,23,24,27,12,28,29,13,25,14,15,18,16,31,17,30,19,20,36,33,35,34,32,43,45,37,44,38,41,42,39,40,47,46/E:(3,4)(5,6)(8,9)(10,11)(13,14)(15,16)(39,40)(42,43)(44,45)/F:26,1,2,3,4,5,6,7,8,10,11,9,21,22,23,24,27,12,28,29,13,25,14,15,18,16,31,17,30,19,20,36,33,35,34,32,43,45,44,37,38,41,42,39,40,47,46/E:(3,4)(5,6)(8,9)(10,11)(13,14)(15,16)(42,43)(44,45)/CRV:46.6,47.6/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;d7;s8;;d4s5;s6d12;s7d8;s12;s9d16;s10d11;;;;;s21;s22;s21s22;;s13;s25;;s14s29;s19s27;s23s24;s15s20;s16;s20s31;s28s29;d19;d20;;;;;s17;s19;s30;s18s32d39d40;s26s34d41d42;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s33;s34;s35;s36;s43;s44;s45;/rC:5.2052,11.026,0;5.2081,10.026,0;4.3406,11.5285,0;4.3375,9.5234,0;3.47,11.0259,0;5.0608,-.6499,0;.8675,5.5233,0;-.8675,5.5233,0;6.0509,-.4763,0;.8675,4.5181,0;-.8675,4.5181,0;5.3604,-2.3588,0;3.4641,10.0208,0;4.7206,-1.5902,0;0,6.0208,0;6.3505,-2.1852,0;6.7007,-1.2431,0;0,4.0104,0;1.232,9.8868,0;.866,7.5208,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;9.4411,-3.1906,0;2.5981,9.5208,0;1.1236,-1.3417,0;2.7506,-1.9356,0;3.7356,-1.7629,0;1.732,9.0208,0;0,2.0104,0;0,7.0208,0;7.4701,-3.5302,0;.866,8.5208,0;1.7656,-2.1083,0;1.732,10.7528,0;1.732,7.0208,0;1,3.0104,0;-1,3.0104,0;8.6254,-4.3459,0;8.2858,-2.3749,0;7.6857,-1.0704,0;.232,9.8868,0;3.9083,-2.7479,0;0,3.0104,0;8.4556,-3.3604,0;5.6382,11.276,0;5.6414,9.7766,0;4.3413,12.0285,0;4.339,9.0234,0;3.0378,11.2772,0;4.7392,-.267,0;1.3001,5.7739,0;-1.3002,5.7739,0;6.2209,-.0061,0;1.3012,4.2694,0;-1.3012,4.2694,0;5.1882,-2.8282,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;9.3562,-2.6979,0;9.526,-3.6833,0;9.9338,-3.1057,0;2.8481,9.0878,0;2.3481,9.9538,0;1.5069,-1.0206,0;.7402,-1.6627,0;2.8369,-2.4281,0;2.6643,-1.4431,0;3.6492,-1.2705,0;1.982,8.5878,0;-.433,7.2708,0;7.2973,-3.9994,0;.433,8.7708,0;1.5942,-2.578,0;7.8572,-.6007,0;-.018,10.3198,0;3.5249,-3.0689,0;

Duplicates CHEMBL101674_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101674_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101674_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101674_p0.sdf

Formula	C₃₁H₃₉N₅O₉S₂
MW	689.8
InChIKey	WNUQYWNOPBJDHK-KUMJJDQINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	47
Number_Rings	4
Number_Bonds	89
Rotat_Bonds	19
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	14
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	0.51
logP	5.3323
PSA	231.23
MR	180.001
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-304.68849
PM7_Total_Energy_ev	-8276.60232
PM7_Electronic_Energy_ev	-89014.57971
PM7_Dipole_Debye	3.22027
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.272
PM7_LUMO_Energy_ev	-0.57
PM7_COSMO_Area_square_ang	606.02
PM7_COSMO_Volue_cubic_ang	829.5
PM7_Electron_Affinity_ev	0.57
PM7_Ionization_Energy_ev	9.272
PM7_Energy_Gap_ev	8.702
PM7_Global_Hardness_ev	4.351
PM7_Global_Softness_ev	0.22983222247759136
PM7_Chemical_Potential_ev	-4.921
PM7_Electronigativity_ev	4.921
PM7_Back_Donation_Energy_ev	-1.08775
PM7_Electrophilicity_ev	2.782836244541485
OPENEYE_Name	(2~{S})-2-[[4-[[4-[[[(2~{R})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]methyl]-1-piperidyl]sulfonyl]phenyl]carbamoylamino]-3-phenyl-propanoic acid
SMILES	c1ccc(cc1)CC(C(=O)O)NC(=O)Nc2ccc(cc2)S(=O)(=O)N3CCC(CC3)CNCC(c4ccc(c(c4)NS(=O)(=O)C)O)O
Canonical_SMILES	O=C(N[C@H](C(=O)O)Cc1ccccc1)Nc1ccc(cc1)S(=O)(=O)N1CC[C@H](CC1)CNC[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)O
InChI	1/C31H39N5O9S2/c1-46(42,43)35-26-18-23(7-12-28(26)37)29(38)20-32-19-22-13-15-36(16-14-22)47(44,45)25-10-8-24(9-11-25)33-31(41)34-27(30(39)40)17-21-5-3-2-4-6-21/h2-12,18,22,27,29,32,35,37-38H,13-17,19-20H2,1H3,(H,39,40)(H2,33,34,41)/f/h33-34,39H
InChI_3D	1S/C31H39N5O9S2/c1-46(42,43)35-26-18-23(7-12-28(26)37)29(38)20-32-19-22-13-15-36(16-14-22)47(44,45)25-10-8-24(9-11-25)33-31(41)34-27(30(39)40)17-21-5-3-2-4-6-21/h2-12,18,22,27,29,32,35,37-38H,13-17,19-20H2,1H3,(H,39,40)(H2,33,34,41)/t27-,29-/m0/s1
AuxInfo	1/1/N:26,1,2,3,4,5,6,7,8,10,11,9,21,22,23,24,27,12,28,29,13,25,14,15,18,16,31,17,30,19,20,36,33,35,34,32,43,45,37,44,38,41,42,39,40,47,46/E:(3,4)(5,6)(8,9)(10,11)(13,14)(15,16)(39,40)(42,43)(44,45)/F:26,1,2,3,4,5,6,7,8,10,11,9,21,22,23,24,27,12,28,29,13,25,14,15,18,16,31,17,30,19,20,36,33,35,34,32,43,45,44,37,38,41,42,39,40,47,46/E:(3,4)(5,6)(8,9)(10,11)(13,14)(15,16)(42,43)(44,45)/CRV:46.6,47.6/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;d7;s8;;d4s5;s6d12;s7d8;s12;s9d16;s10d11;;;;;s21;s22;s21s22;;s13;s25;;s14s29;s19s27;s23s24;s15s20;s16;s20s31;s28s29;d19;d20;;;;;s17;s19;s30;s18s32d39d40;s26s34d41d42;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s33;s34;s35;s36;s43;s44;s45;/rC:5.2052,11.026,0;5.2081,10.026,0;4.3406,11.5285,0;4.3375,9.5234,0;3.47,11.0259,0;5.0608,-.6499,0;.8675,5.5233,0;-.8675,5.5233,0;6.0509,-.4763,0;.8675,4.5181,0;-.8675,4.5181,0;5.3604,-2.3588,0;3.4641,10.0208,0;4.7206,-1.5902,0;0,6.0208,0;6.3505,-2.1852,0;6.7007,-1.2431,0;0,4.0104,0;1.232,9.8868,0;.866,7.5208,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;9.4411,-3.1906,0;2.5981,9.5208,0;1.1236,-1.3417,0;2.7506,-1.9356,0;3.7356,-1.7629,0;1.732,9.0208,0;0,2.0104,0;0,7.0208,0;7.4701,-3.5302,0;.866,8.5208,0;1.7656,-2.1083,0;1.732,10.7528,0;1.732,7.0208,0;1,3.0104,0;-1,3.0104,0;8.6254,-4.3459,0;8.2858,-2.3749,0;7.6857,-1.0704,0;.232,9.8868,0;3.9083,-2.7479,0;0,3.0104,0;8.4556,-3.3604,0;5.6382,11.276,0;5.6414,9.7766,0;4.3413,12.0285,0;4.339,9.0234,0;3.0378,11.2772,0;4.7392,-.267,0;1.3001,5.7739,0;-1.3002,5.7739,0;6.2209,-.0061,0;1.3012,4.2694,0;-1.3012,4.2694,0;5.1882,-2.8282,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;9.3562,-2.6979,0;9.526,-3.6833,0;9.9338,-3.1057,0;2.8481,9.0878,0;2.3481,9.9538,0;1.5069,-1.0206,0;.7402,-1.6627,0;2.8369,-2.4281,0;2.6643,-1.4431,0;3.6492,-1.2705,0;1.982,8.5878,0;-.433,7.2708,0;7.2973,-3.9994,0;.433,8.7708,0;1.5942,-2.578,0;7.8572,-.6007,0;-.018,10.3198,0;3.5249,-3.0689,0;
Duplicates	CHEMBL101674_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101674_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101674_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101674_p0.sdf