CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103556 (3661)

Formula C₂₇H₂₉N₃O₄S

MW 491.6

InChIKey QRKPIHCUXJYMAF-WRPLANPYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 16

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.87

logP 4.9599

PSA 132.83

MR 137.334

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.83872

PM7_Total_Energy_ev -5623.41819

PM7_Electronic_Energy_ev -50286.16016

PM7_Dipole_Debye 2.41868

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.728

PM7_LUMO_Energy_ev -0.633

PM7_COSMO_Area_square_ang 485.66

PM7_COSMO_Volue_cubic_ang 606.46

PM7_Electron_Affinity_ev 0.633

PM7_Ionization_Energy_ev 8.728

PM7_Energy_Gap_ev 8.095

PM7_Global_Hardness_ev 4.0475

PM7_Global_Softness_ev 0.24706609017912293

PM7_Chemical_Potential_ev -4.6805

PM7_Electronigativity_ev 4.6805

PM7_Back_Donation_Energy_ev -1.011875

PM7_Electrophilicity_ev 2.7062483323038915

OPENEYE_Name ~{N}-[(1~{R})-2-(benzylamino)-1-[[4-(hydroxyamino)-4-oxo-butyl]sulfanylmethyl]-2-oxo-ethyl]-4-phenyl-benzamide

SMILES c1ccc(cc1)c2ccc(cc2)C(=O)NC(C(=O)NCc3ccccc3)CSCCCC(=O)NO

Canonical_SMILES ONC(=O)CCCSC[C@@H](C(=O)NCc1ccccc1)NC(=O)c1ccc(cc1)c1ccccc1

InChI 1/C27H29N3O4S/c31-25(30-34)12-7-17-35-19-24(27(33)28-18-20-8-3-1-4-9-20)29-26(32)23-15-13-22(14-16-23)21-10-5-2-6-11-21/h1-6,8-11,13-16,24,34H,7,12,17-19H2,(H,28,33)(H,29,32)(H,30,31)/f/h28-30H

InChI_3D 1S/C27H29N3O4S/c31-25(30-34)12-7-17-35-19-24(27(33)28-18-20-8-3-1-4-9-20)29-26(32)23-15-13-22(14-16-23)21-10-5-2-6-11-21/h1-6,8-11,13-16,24,34H,7,12,17-19H2,(H,28,33)(H,29,32)(H,30,31)/t24-/m0/s1

AuxInfo 1/1/N:2,1,5,6,3,4,24,13,14,7,8,23,9,10,11,12,25,22,26,18,15,16,17,27,20,19,21,29,28,30,32,31,33,34,35/E:(3,4)(5,6)(8,9)(10,11)(13,14)(15,16)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;d9;s10;s5;d6;d7s8;s9d10s15;s11d12;d13s14;s17;;;s18;s20;s23;s24;;s21s26;s19s27;s21s22;s20;d19;d20;d21;s30;s25s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s34;/rC:;-6.3764,8.3868,0;-.8675,.4975,0;.8675,.4975,0;-5.8789,7.5193,0;-5.8789,9.2543,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,3.5079,0;.8675,3.5079,0;-.8675,4.5131,0;.8675,4.5131,0;-4.8737,7.5193,0;-4.8737,9.2543,0;0,2.0104,0;0,3.0104,0;0,5.0208,0;-4.366,8.3868,0;0,6.0208,0;5.134,7.5208,0;-1.866,7.5208,0;-3.366,8.3868,0;4.134,7.5208,0;3.134,7.5208,0;2.134,7.5208,0;.134,7.5208,0;-.866,7.5208,0;-.866,6.5208,0;-2.366,8.3868,0;5.634,6.6548,0;.866,6.5208,0;5.634,8.3868,0;-2.366,6.6548,0;6.634,6.6548,0;1.134,7.5208,0;0,-.5,0;-6.8764,8.3868,0;-1.3001,.2469,0;1.3001,.2469,0;-6.1296,7.0867,0;-6.1296,9.687,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,3.2573,0;1.3001,3.2573,0;-1.3012,4.7618,0;1.3012,4.7618,0;-4.625,7.0856,0;-4.625,9.6881,0;-3.366,7.8868,0;-3.366,8.8868,0;4.134,8.0208,0;4.134,7.0208,0;3.134,8.0208,0;3.134,7.0208,0;2.134,8.0208,0;2.134,7.0208,0;.134,7.0208,0;.134,8.0208,0;-.866,8.0208,0;-1.299,6.2708,0;-2.116,8.8198,0;5.384,6.2218,0;6.884,6.2218,0;

Duplicates CHEMBL103556

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103556.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103556.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103556.sdf

Formula	C₂₇H₂₉N₃O₄S
MW	491.6
InChIKey	QRKPIHCUXJYMAF-WRPLANPYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	16
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.87
logP	4.9599
PSA	132.83
MR	137.334
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.83872
PM7_Total_Energy_ev	-5623.41819
PM7_Electronic_Energy_ev	-50286.16016
PM7_Dipole_Debye	2.41868
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.728
PM7_LUMO_Energy_ev	-0.633
PM7_COSMO_Area_square_ang	485.66
PM7_COSMO_Volue_cubic_ang	606.46
PM7_Electron_Affinity_ev	0.633
PM7_Ionization_Energy_ev	8.728
PM7_Energy_Gap_ev	8.095
PM7_Global_Hardness_ev	4.0475
PM7_Global_Softness_ev	0.24706609017912293
PM7_Chemical_Potential_ev	-4.6805
PM7_Electronigativity_ev	4.6805
PM7_Back_Donation_Energy_ev	-1.011875
PM7_Electrophilicity_ev	2.7062483323038915
OPENEYE_Name	~{N}-[(1~{R})-2-(benzylamino)-1-[[4-(hydroxyamino)-4-oxo-butyl]sulfanylmethyl]-2-oxo-ethyl]-4-phenyl-benzamide
SMILES	c1ccc(cc1)c2ccc(cc2)C(=O)NC(C(=O)NCc3ccccc3)CSCCCC(=O)NO
Canonical_SMILES	ONC(=O)CCCSC[C@@H](C(=O)NCc1ccccc1)NC(=O)c1ccc(cc1)c1ccccc1
InChI	1/C27H29N3O4S/c31-25(30-34)12-7-17-35-19-24(27(33)28-18-20-8-3-1-4-9-20)29-26(32)23-15-13-22(14-16-23)21-10-5-2-6-11-21/h1-6,8-11,13-16,24,34H,7,12,17-19H2,(H,28,33)(H,29,32)(H,30,31)/f/h28-30H
InChI_3D	1S/C27H29N3O4S/c31-25(30-34)12-7-17-35-19-24(27(33)28-18-20-8-3-1-4-9-20)29-26(32)23-15-13-22(14-16-23)21-10-5-2-6-11-21/h1-6,8-11,13-16,24,34H,7,12,17-19H2,(H,28,33)(H,29,32)(H,30,31)/t24-/m0/s1
AuxInfo	1/1/N:2,1,5,6,3,4,24,13,14,7,8,23,9,10,11,12,25,22,26,18,15,16,17,27,20,19,21,29,28,30,32,31,33,34,35/E:(3,4)(5,6)(8,9)(10,11)(13,14)(15,16)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;d9;s10;s5;d6;d7s8;s9d10s15;s11d12;d13s14;s17;;;s18;s20;s23;s24;;s21s26;s19s27;s21s22;s20;d19;d20;d21;s30;s25s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s34;/rC:;-6.3764,8.3868,0;-.8675,.4975,0;.8675,.4975,0;-5.8789,7.5193,0;-5.8789,9.2543,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,3.5079,0;.8675,3.5079,0;-.8675,4.5131,0;.8675,4.5131,0;-4.8737,7.5193,0;-4.8737,9.2543,0;0,2.0104,0;0,3.0104,0;0,5.0208,0;-4.366,8.3868,0;0,6.0208,0;5.134,7.5208,0;-1.866,7.5208,0;-3.366,8.3868,0;4.134,7.5208,0;3.134,7.5208,0;2.134,7.5208,0;.134,7.5208,0;-.866,7.5208,0;-.866,6.5208,0;-2.366,8.3868,0;5.634,6.6548,0;.866,6.5208,0;5.634,8.3868,0;-2.366,6.6548,0;6.634,6.6548,0;1.134,7.5208,0;0,-.5,0;-6.8764,8.3868,0;-1.3001,.2469,0;1.3001,.2469,0;-6.1296,7.0867,0;-6.1296,9.687,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,3.2573,0;1.3001,3.2573,0;-1.3012,4.7618,0;1.3012,4.7618,0;-4.625,7.0856,0;-4.625,9.6881,0;-3.366,7.8868,0;-3.366,8.8868,0;4.134,8.0208,0;4.134,7.0208,0;3.134,8.0208,0;3.134,7.0208,0;2.134,8.0208,0;2.134,7.0208,0;.134,7.0208,0;.134,8.0208,0;-.866,8.0208,0;-1.299,6.2708,0;-2.116,8.8198,0;5.384,6.2218,0;6.884,6.2218,0;
Duplicates	CHEMBL103556
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103556.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103556.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103556.sdf