CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107747 (8288)

Formula C₁₉H₂₆N₂O₄S

MW 378.49

InChIKey YRSVDSQRGBYVIY-MMRXBHCZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.8

logP 2.2168

PSA 125.51

MR 106.73

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.29108

PM7_Total_Energy_ev -4416.31064

PM7_Electronic_Energy_ev -36804.51603

PM7_Dipole_Debye 3.30637

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.064

PM7_LUMO_Energy_ev -0.538

PM7_COSMO_Area_square_ang 387.06

PM7_COSMO_Volue_cubic_ang 466.76

PM7_Electron_Affinity_ev 0.538

PM7_Ionization_Energy_ev 9.064

PM7_Energy_Gap_ev 8.526

PM7_Global_Hardness_ev 4.263

PM7_Global_Softness_ev 0.23457658925639222

PM7_Chemical_Potential_ev -4.801

PM7_Electronigativity_ev 4.801

PM7_Back_Donation_Energy_ev -1.06575

PM7_Electrophilicity_ev 2.7034483931503637

OPENEYE_Name 2-[(6~{S})-2,2-dimethyl-7-oxo-6-[[(2~{S})-3-phenyl-2-sulfanyl-propanoyl]amino]azepan-1-yl]acetic acid

SMILES c1ccc(cc1)CC(C(=O)NC2C(=O)N(C(CCC2)(C)C)CC(=O)O)S

Canonical_SMILES S[C@H](C(=O)N[C@H]1CCCC(N(C1=O)CC(=O)O)(C)C)Cc1ccccc1

InChI 1/C19H26N2O4S/c1-19(2)10-6-9-14(18(25)21(19)12-16(22)23)20-17(24)15(26)11-13-7-4-3-5-8-13/h3-5,7-8,14-15,26H,6,9-12H2,1-2H3,(H,20,24)(H,22,23)/f/h20,22H

InChI_3D 1S/C19H26N2O4S/c1-19(2)10-6-9-14(18(25)21(19)12-16(22)23)20-17(24)15(26)11-13-7-4-3-5-8-13/h3-5,7-8,14-15,26H,6,9-12H2,1-2H3,(H,20,24)(H,22,23)/t14-,15-/m0/s1

AuxInfo 1/1/N:15,16,1,2,3,10,4,5,11,12,17,18,6,13,19,9,8,7,14,21,20,24,25,23,22,26/E:(1,2)(4,5)(7,8)(22,23)/F:15,16,1,2,3,10,4,5,11,12,17,18,6,13,19,9,8,7,14,21,20,25,24,23,22,26/E:(1,2)(4,5)(7,8)/rA:52cCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s10;s10;s7s11;s12;s14;s14;s6;s9;s8s17;s7s14s18;s8s13;d7;d8;d9;s9;s19;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s21;s25;s26;/rC:-6.8814,-4.2831,0;-5.8945,-4.4451,0;-7.2399,-3.3496,0;-5.2598,-3.6656,0;-6.6052,-2.5701,0;-5.612,-2.7242,0;-1.3907,1.7794,0;-3.7177,-.3978,0;-.4518,4.951,0;;-1.0058,.0072,0;.6361,.776,0;-1.6255,.8001,0;.4188,1.7552,0;.6498,2.7282,0;2.1688,1.7423,0;-4.9806,-1.9487,0;-.4635,3.9511,0;-4.3491,-1.1733,0;-.484,2.2012,0;-2.7305,-.5569,0;-2.1649,2.4123,0;-4.0736,.5367,0;.42,5.4408,0;-1.3119,5.4611,0;-5.1246,-.5419,0;-7.1971,-4.6709,0;-5.7173,-4.9126,0;-7.7337,-3.2708,0;-4.7664,-3.7466,0;-6.7845,-2.1034,0;.448,-.222,0;-.1158,-.4864,0;-.8985,-.4811,0;-1.4582,-.2057,0;1.0884,.9891,0;.9435,.3817,0;-2.0737,1.0218,0;.1633,2.8437,0;1.1363,2.6127,0;.7653,3.2146,0;2.1724,2.2423,0;2.1651,1.2423,0;2.6687,1.7386,0;-4.5928,-2.2644,0;-5.3683,-1.633,0;.0365,3.9452,0;-.9635,3.9569,0;-3.9614,-1.489,0;-2.5525,-1.0242,0;-1.306,5.9611,0;-5.045,-.0482,0;

Duplicates CHEMBL107747;CHEMBL114658_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107747.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107747.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107747.sdf

Formula	C₁₉H₂₆N₂O₄S
MW	378.49
InChIKey	YRSVDSQRGBYVIY-MMRXBHCZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.8
logP	2.2168
PSA	125.51
MR	106.73
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.29108
PM7_Total_Energy_ev	-4416.31064
PM7_Electronic_Energy_ev	-36804.51603
PM7_Dipole_Debye	3.30637
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.064
PM7_LUMO_Energy_ev	-0.538
PM7_COSMO_Area_square_ang	387.06
PM7_COSMO_Volue_cubic_ang	466.76
PM7_Electron_Affinity_ev	0.538
PM7_Ionization_Energy_ev	9.064
PM7_Energy_Gap_ev	8.526
PM7_Global_Hardness_ev	4.263
PM7_Global_Softness_ev	0.23457658925639222
PM7_Chemical_Potential_ev	-4.801
PM7_Electronigativity_ev	4.801
PM7_Back_Donation_Energy_ev	-1.06575
PM7_Electrophilicity_ev	2.7034483931503637
OPENEYE_Name	2-[(6~{S})-2,2-dimethyl-7-oxo-6-[[(2~{S})-3-phenyl-2-sulfanyl-propanoyl]amino]azepan-1-yl]acetic acid
SMILES	c1ccc(cc1)CC(C(=O)NC2C(=O)N(C(CCC2)(C)C)CC(=O)O)S
Canonical_SMILES	S[C@H](C(=O)N[C@H]1CCCC(N(C1=O)CC(=O)O)(C)C)Cc1ccccc1
InChI	1/C19H26N2O4S/c1-19(2)10-6-9-14(18(25)21(19)12-16(22)23)20-17(24)15(26)11-13-7-4-3-5-8-13/h3-5,7-8,14-15,26H,6,9-12H2,1-2H3,(H,20,24)(H,22,23)/f/h20,22H
InChI_3D	1S/C19H26N2O4S/c1-19(2)10-6-9-14(18(25)21(19)12-16(22)23)20-17(24)15(26)11-13-7-4-3-5-8-13/h3-5,7-8,14-15,26H,6,9-12H2,1-2H3,(H,20,24)(H,22,23)/t14-,15-/m0/s1
AuxInfo	1/1/N:15,16,1,2,3,10,4,5,11,12,17,18,6,13,19,9,8,7,14,21,20,24,25,23,22,26/E:(1,2)(4,5)(7,8)(22,23)/F:15,16,1,2,3,10,4,5,11,12,17,18,6,13,19,9,8,7,14,21,20,25,24,23,22,26/E:(1,2)(4,5)(7,8)/rA:52cCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s10;s10;s7s11;s12;s14;s14;s6;s9;s8s17;s7s14s18;s8s13;d7;d8;d9;s9;s19;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s21;s25;s26;/rC:-6.8814,-4.2831,0;-5.8945,-4.4451,0;-7.2399,-3.3496,0;-5.2598,-3.6656,0;-6.6052,-2.5701,0;-5.612,-2.7242,0;-1.3907,1.7794,0;-3.7177,-.3978,0;-.4518,4.951,0;;-1.0058,.0072,0;.6361,.776,0;-1.6255,.8001,0;.4188,1.7552,0;.6498,2.7282,0;2.1688,1.7423,0;-4.9806,-1.9487,0;-.4635,3.9511,0;-4.3491,-1.1733,0;-.484,2.2012,0;-2.7305,-.5569,0;-2.1649,2.4123,0;-4.0736,.5367,0;.42,5.4408,0;-1.3119,5.4611,0;-5.1246,-.5419,0;-7.1971,-4.6709,0;-5.7173,-4.9126,0;-7.7337,-3.2708,0;-4.7664,-3.7466,0;-6.7845,-2.1034,0;.448,-.222,0;-.1158,-.4864,0;-.8985,-.4811,0;-1.4582,-.2057,0;1.0884,.9891,0;.9435,.3817,0;-2.0737,1.0218,0;.1633,2.8437,0;1.1363,2.6127,0;.7653,3.2146,0;2.1724,2.2423,0;2.1651,1.2423,0;2.6687,1.7386,0;-4.5928,-2.2644,0;-5.3683,-1.633,0;.0365,3.9452,0;-.9635,3.9569,0;-3.9614,-1.489,0;-2.5525,-1.0242,0;-1.306,5.9611,0;-5.045,-.0482,0;
Duplicates	CHEMBL107747;CHEMBL114658_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107747.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107747.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107747.sdf