CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110376 (11216)

Formula C₃₀H₃₇N₃O₇S

MW 583.7

InChIKey NKCYMQXHQMHVJS-MJHPXVFFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 41

Number_Rings 3

Number_Bonds 80

Rotat_Bonds 17

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 10

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.01

logP 4.4063

PSA 166.06

MR 155.326

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -270.42308

PM7_Total_Energy_ev -6987.88979

PM7_Electronic_Energy_ev -77621.60185

PM7_Dipole_Debye 6.59995

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.212

PM7_LUMO_Energy_ev -1.258

PM7_COSMO_Area_square_ang 487.29

PM7_COSMO_Volue_cubic_ang 709.22

PM7_Electron_Affinity_ev 1.258

PM7_Ionization_Energy_ev 9.212

PM7_Energy_Gap_ev 7.954

PM7_Global_Hardness_ev 3.977

PM7_Global_Softness_ev 0.25144581342720645

PM7_Chemical_Potential_ev -5.235

PM7_Electronigativity_ev 5.235

PM7_Back_Donation_Energy_ev -0.99425

PM7_Electrophilicity_ev 3.4454645461403066

OPENEYE_Name [4-[(2~{S})-2-[[1-[[(2~{R})-2-acetylsulfanyl-3-methyl-butanoyl]amino]cyclopentanecarbonyl]amino]-3-ethoxy-3-oxo-propyl]phenyl] pyridine-3-carboxylate

SMILES c1cc(cnc1)C(=O)Oc2ccc(cc2)CC(C(=O)OCC)NC(=O)C3(CCCC3)NC(=O)C(C(C)C)SC(=O)C

Canonical_SMILES CCOC(=O)[C@@H](NC(=O)C1(CCCC1)NC(=O)[C@@H](C(C)C)SC(=O)C)Cc1ccc(cc1)OC(=O)c1cccnc1

InChI 1/C30H37N3O7S/c1-5-39-28(37)24(17-21-10-12-23(13-11-21)40-27(36)22-9-8-16-31-18-22)32-29(38)30(14-6-7-15-30)33-26(35)25(19(2)3)41-20(4)34/h8-13,16,18-19,24-25H,5-7,14-15,17H2,1-4H3,(H,32,38)(H,33,35)/f/h32-33H

InChI_3D 1S/C30H37N3O7S/c1-5-39-28(37)24(17-21-10-12-23(13-11-21)40-27(36)22-9-8-16-31-18-22)32-29(38)30(14-6-7-15-30)33-26(35)25(19(2)3)41-20(4)34/h8-13,16,18-19,24-25H,5-7,14-15,17H2,1-4H3,(H,32,38)(H,33,35)/t24-,25+/m0/s1

AuxInfo 1/1/N:23,24,25,22,27,17,18,1,2,3,4,5,6,19,20,7,26,8,30,16,10,9,11,29,28,14,12,15,13,21,31,32,33,38,36,34,37,35,40,39,41/E:(2,3)(6,7)(10,11)(12,13)(14,15)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s2d8;s3d4;s5d6;s9;;;;;;s17;s17;s18;s13s19s20;s16;;;;s10;s23;s14;s15s26;s24s25s28;d7s8;s13s29;s14s21;d12;d13;d14;d15;d16;s11s12;s15s27;s16s28;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s29;s30;s32;s33;/rC:-.8675,.4975,0;;4.3391,-1.5153,0;5.2088,-.014,0;3.4693,-1.0114,0;4.339,.4899,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;5.2044,-1.014,0;3.4648,-.0063,0;1.7328,-.0038,0;8.3031,-.6525,0;9.9399,.8781,0;7.0723,.2154,0;11.365,.3912,0;9.8147,-3.1473,0;10.7682,-2.8407,0;9.2267,-2.3366,0;10.7694,-1.8363,0;9.8173,-1.5297,0;12.2788,-.015,0;7.576,2.8127,0;11.6661,2.2995,0;11.1586,3.6195,0;6.0697,-1.5152,0;7.0748,1.9474,0;10.3462,1.7919,0;6.571,-.6499,0;10.7524,2.7057,0;0,2.0104,0;7.4363,-1.1512,0;10.5282,.0695,0;1.7313,-1.0038,0;8.3045,.3475,0;8.9455,.773,0;8.0723,.2139,0;10.5564,-.197,0;2.5995,.495,0;6.5735,1.0821,0;11.2599,1.3857,0;-1.3001,.2469,0;0,-.5,0;4.3391,-2.0153,0;5.6425,.2348,0;3.0367,-1.2621,0;4.3412,.9899,0;-1.3012,1.7514,0;1.3012,1.7514,0;10.0169,-3.6045,0;9.3812,-3.3966,0;11.2656,-2.7894,0;10.871,-3.3301,0;8.8546,-2.6706,0;8.856,-2.0011,0;10.8727,-1.3471,0;11.2667,-1.8885,0;12.0757,-.4719,0;12.7357,-.2181,0;12.4819,.4419,0;7.1434,3.0633,0;7.8267,3.2453,0;8.0087,2.5621,0;11.463,1.8426,0;11.8692,2.7564,0;12.123,2.0964,0;11.6155,3.4164,0;10.7017,3.8226,0;11.3617,4.0764,0;6.5024,-1.7659,0;5.8191,-1.9479,0;7.5074,1.6968,0;6.6421,2.198,0;9.8893,1.995,0;6.1384,-.3993,0;10.2955,2.9088,0;7.4356,-1.6512,0;11.0254,.122,0;

Duplicates CHEMBL110376

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110376.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110376.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110376.sdf

Formula	C₃₀H₃₇N₃O₇S
MW	583.7
InChIKey	NKCYMQXHQMHVJS-MJHPXVFFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	41
Number_Rings	3
Number_Bonds	80
Rotat_Bonds	17
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	10
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.01
logP	4.4063
PSA	166.06
MR	155.326
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-270.42308
PM7_Total_Energy_ev	-6987.88979
PM7_Electronic_Energy_ev	-77621.60185
PM7_Dipole_Debye	6.59995
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.212
PM7_LUMO_Energy_ev	-1.258
PM7_COSMO_Area_square_ang	487.29
PM7_COSMO_Volue_cubic_ang	709.22
PM7_Electron_Affinity_ev	1.258
PM7_Ionization_Energy_ev	9.212
PM7_Energy_Gap_ev	7.954
PM7_Global_Hardness_ev	3.977
PM7_Global_Softness_ev	0.25144581342720645
PM7_Chemical_Potential_ev	-5.235
PM7_Electronigativity_ev	5.235
PM7_Back_Donation_Energy_ev	-0.99425
PM7_Electrophilicity_ev	3.4454645461403066
OPENEYE_Name	[4-[(2~{S})-2-[[1-[[(2~{R})-2-acetylsulfanyl-3-methyl-butanoyl]amino]cyclopentanecarbonyl]amino]-3-ethoxy-3-oxo-propyl]phenyl] pyridine-3-carboxylate
SMILES	c1cc(cnc1)C(=O)Oc2ccc(cc2)CC(C(=O)OCC)NC(=O)C3(CCCC3)NC(=O)C(C(C)C)SC(=O)C
Canonical_SMILES	CCOC(=O)[C@@H](NC(=O)C1(CCCC1)NC(=O)[C@@H](C(C)C)SC(=O)C)Cc1ccc(cc1)OC(=O)c1cccnc1
InChI	1/C30H37N3O7S/c1-5-39-28(37)24(17-21-10-12-23(13-11-21)40-27(36)22-9-8-16-31-18-22)32-29(38)30(14-6-7-15-30)33-26(35)25(19(2)3)41-20(4)34/h8-13,16,18-19,24-25H,5-7,14-15,17H2,1-4H3,(H,32,38)(H,33,35)/f/h32-33H
InChI_3D	1S/C30H37N3O7S/c1-5-39-28(37)24(17-21-10-12-23(13-11-21)40-27(36)22-9-8-16-31-18-22)32-29(38)30(14-6-7-15-30)33-26(35)25(19(2)3)41-20(4)34/h8-13,16,18-19,24-25H,5-7,14-15,17H2,1-4H3,(H,32,38)(H,33,35)/t24-,25+/m0/s1
AuxInfo	1/1/N:23,24,25,22,27,17,18,1,2,3,4,5,6,19,20,7,26,8,30,16,10,9,11,29,28,14,12,15,13,21,31,32,33,38,36,34,37,35,40,39,41/E:(2,3)(6,7)(10,11)(12,13)(14,15)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s2d8;s3d4;s5d6;s9;;;;;;s17;s17;s18;s13s19s20;s16;;;;s10;s23;s14;s15s26;s24s25s28;d7s8;s13s29;s14s21;d12;d13;d14;d15;d16;s11s12;s15s27;s16s28;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s29;s30;s32;s33;/rC:-.8675,.4975,0;;4.3391,-1.5153,0;5.2088,-.014,0;3.4693,-1.0114,0;4.339,.4899,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;5.2044,-1.014,0;3.4648,-.0063,0;1.7328,-.0038,0;8.3031,-.6525,0;9.9399,.8781,0;7.0723,.2154,0;11.365,.3912,0;9.8147,-3.1473,0;10.7682,-2.8407,0;9.2267,-2.3366,0;10.7694,-1.8363,0;9.8173,-1.5297,0;12.2788,-.015,0;7.576,2.8127,0;11.6661,2.2995,0;11.1586,3.6195,0;6.0697,-1.5152,0;7.0748,1.9474,0;10.3462,1.7919,0;6.571,-.6499,0;10.7524,2.7057,0;0,2.0104,0;7.4363,-1.1512,0;10.5282,.0695,0;1.7313,-1.0038,0;8.3045,.3475,0;8.9455,.773,0;8.0723,.2139,0;10.5564,-.197,0;2.5995,.495,0;6.5735,1.0821,0;11.2599,1.3857,0;-1.3001,.2469,0;0,-.5,0;4.3391,-2.0153,0;5.6425,.2348,0;3.0367,-1.2621,0;4.3412,.9899,0;-1.3012,1.7514,0;1.3012,1.7514,0;10.0169,-3.6045,0;9.3812,-3.3966,0;11.2656,-2.7894,0;10.871,-3.3301,0;8.8546,-2.6706,0;8.856,-2.0011,0;10.8727,-1.3471,0;11.2667,-1.8885,0;12.0757,-.4719,0;12.7357,-.2181,0;12.4819,.4419,0;7.1434,3.0633,0;7.8267,3.2453,0;8.0087,2.5621,0;11.463,1.8426,0;11.8692,2.7564,0;12.123,2.0964,0;11.6155,3.4164,0;10.7017,3.8226,0;11.3617,4.0764,0;6.5024,-1.7659,0;5.8191,-1.9479,0;7.5074,1.6968,0;6.6421,2.198,0;9.8893,1.995,0;6.1384,-.3993,0;10.2955,2.9088,0;7.4356,-1.6512,0;11.0254,.122,0;
Duplicates	CHEMBL110376
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110376.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110376.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110376.sdf