CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100060 (64)

Formula C₁₈H₂₅N₃O₄S

MW 379.47

InChIKey HTHLRFRBZIQOFJ-IEJAXPBYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 51

Rotat_Bonds 15

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 1.19

logP 2.5552

PSA 132.83

MR 101.137

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.20048

PM7_Total_Energy_ev -4464.25602

PM7_Electronic_Energy_ev -35782.17269

PM7_Dipole_Debye 2.17906

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.675

PM7_LUMO_Energy_ev -0.029

PM7_COSMO_Area_square_ang 382.36

PM7_COSMO_Volue_cubic_ang 474.29

PM7_Electron_Affinity_ev 0.029

PM7_Ionization_Energy_ev 8.675

PM7_Energy_Gap_ev 8.646

PM7_Global_Hardness_ev 4.323

PM7_Global_Softness_ev 0.2313208420078649

PM7_Chemical_Potential_ev -4.352

PM7_Electronigativity_ev 4.352

PM7_Back_Donation_Energy_ev -1.08075

PM7_Electrophilicity_ev 2.1905972704140644

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

SMILES c1ccc(cc1)CNC(=O)C(CSCCCC(=O)NO)NC(=O)C=CC

Canonical_SMILES C/C=C/C(=O)N[C@H](C(=O)NCc1ccccc1)CSCCCC(=O)NO

InChI 1/C18H25N3O4S/c1-2-7-16(22)20-15(13-26-11-6-10-17(23)21-25)18(24)19-12-14-8-4-3-5-9-14/h2-5,7-9,15,25H,6,10-13H2,1H3,(H,19,24)(H,20,22)(H,21,23)/f/h19-21H

InChI_3D 1S/C18H25N3O4S/c1-2-7-16(22)20-15(13-26-11-6-10-17(23)21-25)18(24)19-12-14-8-4-3-5-9-14/h2-5,7-9,15,25H,6,10-13H2,1H3,(H,19,24)(H,20,22)(H,21,23)/b7-2+/t15-/m0/s1

AuxInfo 1/1/N:12,8,1,2,3,15,7,4,5,14,16,13,17,6,18,9,10,11,20,19,21,22,23,24,25,26/E:(4,5)(8,9)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;s7;;;s8;s6;s10;s14;s15;;s11s17;s9s18;s11s13;s10;d9;d10;d11;s21;s16s17;s1;s2;s3;s4;s5;s7;s8;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3.366,6.3764,0;-3.866,7.2425,0;-2.366,6.3764,0;-.866,11.5104,0;-.866,4.5104,0;-4.866,7.2425,0;0,3.0104,0;-.866,10.5104,0;-.866,9.5104,0;-.866,8.5104,0;-.866,6.5104,0;-.866,5.5104,0;-1.866,5.5104,0;0,4.0104,0;-1.7321,12.0104,0;-1.866,7.2425,0;0,12.0104,0;-1.7321,4.0104,0;-1.7321,13.0104,0;-.866,7.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.616,5.9434,0;-3.616,7.6755,0;-4.866,6.7425,0;-4.866,7.7425,0;-5.366,7.2425,0;-.5,3.0104,0;.5,3.0104,0;-.366,10.5104,0;-1.366,10.5104,0;-.366,9.5104,0;-1.366,9.5104,0;-.366,8.5104,0;-1.366,8.5104,0;-1.366,6.5104,0;-.366,6.5104,0;-.366,5.5104,0;-2.116,5.0774,0;.433,4.2604,0;-2.1651,11.7604,0;-2.1651,13.2604,0;

Duplicates CHEMBL100060

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100060.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100060.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100060.sdf

Formula	C₁₈H₂₅N₃O₄S
MW	379.47
InChIKey	HTHLRFRBZIQOFJ-IEJAXPBYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	51
Rotat_Bonds	15
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	1.19
logP	2.5552
PSA	132.83
MR	101.137
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.20048
PM7_Total_Energy_ev	-4464.25602
PM7_Electronic_Energy_ev	-35782.17269
PM7_Dipole_Debye	2.17906
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.675
PM7_LUMO_Energy_ev	-0.029
PM7_COSMO_Area_square_ang	382.36
PM7_COSMO_Volue_cubic_ang	474.29
PM7_Electron_Affinity_ev	0.029
PM7_Ionization_Energy_ev	8.675
PM7_Energy_Gap_ev	8.646
PM7_Global_Hardness_ev	4.323
PM7_Global_Softness_ev	0.2313208420078649
PM7_Chemical_Potential_ev	-4.352
PM7_Electronigativity_ev	4.352
PM7_Back_Donation_Energy_ev	-1.08075
PM7_Electrophilicity_ev	2.1905972704140644
OPENEYE_Name	(~{E})-~{N}-[(1~{R})-2-(benzylamino)-1-[[4-(hydroxyamino)-4-oxo-butyl]sulfanylmethyl]-2-oxo-ethyl]but-2-enamide
SMILES	c1ccc(cc1)CNC(=O)C(CSCCCC(=O)NO)NC(=O)C=CC
Canonical_SMILES	C/C=C/C(=O)N[C@H](C(=O)NCc1ccccc1)CSCCCC(=O)NO
InChI	1/C18H25N3O4S/c1-2-7-16(22)20-15(13-26-11-6-10-17(23)21-25)18(24)19-12-14-8-4-3-5-9-14/h2-5,7-9,15,25H,6,10-13H2,1H3,(H,19,24)(H,20,22)(H,21,23)/f/h19-21H
InChI_3D	1S/C18H25N3O4S/c1-2-7-16(22)20-15(13-26-11-6-10-17(23)21-25)18(24)19-12-14-8-4-3-5-9-14/h2-5,7-9,15,25H,6,10-13H2,1H3,(H,19,24)(H,20,22)(H,21,23)/b7-2+/t15-/m0/s1
AuxInfo	1/1/N:12,8,1,2,3,15,7,4,5,14,16,13,17,6,18,9,10,11,20,19,21,22,23,24,25,26/E:(4,5)(8,9)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;s7;;;s8;s6;s10;s14;s15;;s11s17;s9s18;s11s13;s10;d9;d10;d11;s21;s16s17;s1;s2;s3;s4;s5;s7;s8;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3.366,6.3764,0;-3.866,7.2425,0;-2.366,6.3764,0;-.866,11.5104,0;-.866,4.5104,0;-4.866,7.2425,0;0,3.0104,0;-.866,10.5104,0;-.866,9.5104,0;-.866,8.5104,0;-.866,6.5104,0;-.866,5.5104,0;-1.866,5.5104,0;0,4.0104,0;-1.7321,12.0104,0;-1.866,7.2425,0;0,12.0104,0;-1.7321,4.0104,0;-1.7321,13.0104,0;-.866,7.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.616,5.9434,0;-3.616,7.6755,0;-4.866,6.7425,0;-4.866,7.7425,0;-5.366,7.2425,0;-.5,3.0104,0;.5,3.0104,0;-.366,10.5104,0;-1.366,10.5104,0;-.366,9.5104,0;-1.366,9.5104,0;-.366,8.5104,0;-1.366,8.5104,0;-1.366,6.5104,0;-.366,6.5104,0;-.366,5.5104,0;-2.116,5.0774,0;.433,4.2604,0;-2.1651,11.7604,0;-2.1651,13.2604,0;
Duplicates	CHEMBL100060
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100060.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100060.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100060.sdf