CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193057 (2535517)

Formula C₂₅H₂₇N₃O₆S

MW 497.56

InChIKey FVFXFQQOKMKXCS-ZFAKBIADNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.67

logP 4.7594

PSA 151.29

MR 137.092

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -180.19179

PM7_Total_Energy_ev -5942.46354

PM7_Electronic_Energy_ev -49543.23246

PM7_Dipole_Debye 1.1401

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.461

PM7_LUMO_Energy_ev -1.24

PM7_COSMO_Area_square_ang 512.43

PM7_COSMO_Volue_cubic_ang 573.77

PM7_Electron_Affinity_ev 1.24

PM7_Ionization_Energy_ev 8.461

PM7_Energy_Gap_ev 7.221

PM7_Global_Hardness_ev 3.6105

PM7_Global_Softness_ev 0.27696994876055947

PM7_Chemical_Potential_ev -4.8505

PM7_Electronigativity_ev 4.8505

PM7_Back_Donation_Energy_ev -0.902625

PM7_Electrophilicity_ev 3.258184496607118

OPENEYE_Name methyl 4-hydroxy-6-[[(2~{S})-2-[(4-methoxyphenyl)carbamoylamino]-4-methylsulfanyl-butanoyl]amino]naphthalene-2-carboxylate

SMILES c1cc(cc2c1cc(cc2O)C(=O)OC)NC(=O)C(CCSC)NC(=O)Nc3ccc(cc3)OC

Canonical_SMILES CSCC[C@@H](C(=O)Nc1ccc2c(c1)c(O)cc(c2)C(=O)OC)NC(=O)Nc1ccc(cc1)OC

InChI 1/C25H27N3O6S/c1-33-19-8-6-17(7-9-19)27-25(32)28-21(10-11-35-3)23(30)26-18-5-4-15-12-16(24(31)34-2)13-22(29)20(15)14-18/h4-9,12-14,21,29H,10-11H2,1-3H3,(H,26,30)(H2,27,28,32)/f/h26-28H

InChI_3D 1S/C25H27N3O6S/c1-33-19-8-6-17(7-9-19)27-25(32)28-21(10-11-35-3)23(30)26-18-5-4-15-12-16(24(31)34-2)13-22(29)20(15)14-18/h4-9,12-14,21,29H,10-11H2,1-3H3,(H,26,30)(H2,27,28,32)/t21-/m0/s1

AuxInfo 1/1/N:20,21,22,1,2,3,4,5,6,23,24,7,9,8,10,12,13,14,15,11,25,16,18,17,19,26,27,28,32,30,29,31,33,34,35/E:(6,7)(8,9)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;;s1d7;s8s10;s7d9;s3d4;s2d8;s5d6;s9d11;s12;;;;;;;s23;s18s23;s14s18;s13s19;s19s25;d17;d18;d19;s16;s15s20;s17s21;s22s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s32;/rC:2.6038,-.4989,0;3.4748,.0022,0;5.9803,.1389,0;7.4831,-.7282,0;5.4779,-.7318,0;6.9807,-1.5989,0;.8679,-.4978,0;2.6012,1.5124,0;0,1.0057,0;1.7371,0,0;1.7358,1.0057,0;;6.9803,.1362,0;3.4735,1.0079,0;5.9756,-1.6051,0;.8679,1.5135,0;-.8653,-.5012,0;4.9885,2.8833,0;7.3547,2.5179,0;4.4758,-2.4715,0;-1.7292,-2.0025,0;3.8535,6.8471,0;5.3542,4.2494,0;4.854,5.1153,0;5.8544,3.3835,0;4.9888,1.8833,0;7.8549,1.652,0;6.3547,2.5177,0;-1.732,-.0025,0;4.1224,3.3831,0;7.8544,3.3841,0;.8679,2.5135,0;5.4758,-2.4712,0;-.8639,-1.5012,0;4.3537,5.9812,0;2.6037,-.9989,0;3.9078,-.2479,0;5.7308,.5722,0;7.9831,-.7274,0;4.9779,-.7304,0;7.2321,-2.0311,0;.8677,-.9978,0;2.5999,2.0124,0;-.4337,1.2544,0;4.4759,-2.9715,0;4.4757,-1.9715,0;3.9758,-2.4716,0;-1.4786,-2.4351,0;-1.9798,-1.5698,0;-2.1619,-2.2531,0;3.4206,6.597,0;4.2864,7.0972,0;3.6034,7.28,0;5.7871,4.4995,0;4.9213,3.9993,0;4.421,4.8652,0;5.2869,5.3654,0;6.2874,3.6337,0;5.4219,1.6334,0;8.3549,1.6522,0;6.1048,2.0846,0;.4349,2.7635,0;

Duplicates CHEMBL5193057

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193057.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193057.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193057.sdf

Formula	C₂₅H₂₇N₃O₆S
MW	497.56
InChIKey	FVFXFQQOKMKXCS-ZFAKBIADNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.67
logP	4.7594
PSA	151.29
MR	137.092
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-180.19179
PM7_Total_Energy_ev	-5942.46354
PM7_Electronic_Energy_ev	-49543.23246
PM7_Dipole_Debye	1.1401
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.461
PM7_LUMO_Energy_ev	-1.24
PM7_COSMO_Area_square_ang	512.43
PM7_COSMO_Volue_cubic_ang	573.77
PM7_Electron_Affinity_ev	1.24
PM7_Ionization_Energy_ev	8.461
PM7_Energy_Gap_ev	7.221
PM7_Global_Hardness_ev	3.6105
PM7_Global_Softness_ev	0.27696994876055947
PM7_Chemical_Potential_ev	-4.8505
PM7_Electronigativity_ev	4.8505
PM7_Back_Donation_Energy_ev	-0.902625
PM7_Electrophilicity_ev	3.258184496607118
OPENEYE_Name	methyl 4-hydroxy-6-[[(2~{S})-2-[(4-methoxyphenyl)carbamoylamino]-4-methylsulfanyl-butanoyl]amino]naphthalene-2-carboxylate
SMILES	c1cc(cc2c1cc(cc2O)C(=O)OC)NC(=O)C(CCSC)NC(=O)Nc3ccc(cc3)OC
Canonical_SMILES	CSCC[C@@H](C(=O)Nc1ccc2c(c1)c(O)cc(c2)C(=O)OC)NC(=O)Nc1ccc(cc1)OC
InChI	1/C25H27N3O6S/c1-33-19-8-6-17(7-9-19)27-25(32)28-21(10-11-35-3)23(30)26-18-5-4-15-12-16(24(31)34-2)13-22(29)20(15)14-18/h4-9,12-14,21,29H,10-11H2,1-3H3,(H,26,30)(H2,27,28,32)/f/h26-28H
InChI_3D	1S/C25H27N3O6S/c1-33-19-8-6-17(7-9-19)27-25(32)28-21(10-11-35-3)23(30)26-18-5-4-15-12-16(24(31)34-2)13-22(29)20(15)14-18/h4-9,12-14,21,29H,10-11H2,1-3H3,(H,26,30)(H2,27,28,32)/t21-/m0/s1
AuxInfo	1/1/N:20,21,22,1,2,3,4,5,6,23,24,7,9,8,10,12,13,14,15,11,25,16,18,17,19,26,27,28,32,30,29,31,33,34,35/E:(6,7)(8,9)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;;s1d7;s8s10;s7d9;s3d4;s2d8;s5d6;s9d11;s12;;;;;;;s23;s18s23;s14s18;s13s19;s19s25;d17;d18;d19;s16;s15s20;s17s21;s22s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s32;/rC:2.6038,-.4989,0;3.4748,.0022,0;5.9803,.1389,0;7.4831,-.7282,0;5.4779,-.7318,0;6.9807,-1.5989,0;.8679,-.4978,0;2.6012,1.5124,0;0,1.0057,0;1.7371,0,0;1.7358,1.0057,0;;6.9803,.1362,0;3.4735,1.0079,0;5.9756,-1.6051,0;.8679,1.5135,0;-.8653,-.5012,0;4.9885,2.8833,0;7.3547,2.5179,0;4.4758,-2.4715,0;-1.7292,-2.0025,0;3.8535,6.8471,0;5.3542,4.2494,0;4.854,5.1153,0;5.8544,3.3835,0;4.9888,1.8833,0;7.8549,1.652,0;6.3547,2.5177,0;-1.732,-.0025,0;4.1224,3.3831,0;7.8544,3.3841,0;.8679,2.5135,0;5.4758,-2.4712,0;-.8639,-1.5012,0;4.3537,5.9812,0;2.6037,-.9989,0;3.9078,-.2479,0;5.7308,.5722,0;7.9831,-.7274,0;4.9779,-.7304,0;7.2321,-2.0311,0;.8677,-.9978,0;2.5999,2.0124,0;-.4337,1.2544,0;4.4759,-2.9715,0;4.4757,-1.9715,0;3.9758,-2.4716,0;-1.4786,-2.4351,0;-1.9798,-1.5698,0;-2.1619,-2.2531,0;3.4206,6.597,0;4.2864,7.0972,0;3.6034,7.28,0;5.7871,4.4995,0;4.9213,3.9993,0;4.421,4.8652,0;5.2869,5.3654,0;6.2874,3.6337,0;5.4219,1.6334,0;8.3549,1.6522,0;6.1048,2.0846,0;.4349,2.7635,0;
Duplicates	CHEMBL5193057
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193057.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193057.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193057.sdf