CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100593 (618)

Formula C₁₈H₂₅N₃O₄S

MW 379.47

InChIKey HLKIWALJGYYZNL-IEJAXPBYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 52

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 0.85

logP 2.3891

PSA 132.83

MR 99.4966

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.65806

PM7_Total_Energy_ev -4463.7459

PM7_Electronic_Energy_ev -36296.00302

PM7_Dipole_Debye 2.63448

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.776

PM7_LUMO_Energy_ev -0.129

PM7_COSMO_Area_square_ang 372.32

PM7_COSMO_Volue_cubic_ang 474.14

PM7_Electron_Affinity_ev 0.129

PM7_Ionization_Energy_ev 8.776

PM7_Energy_Gap_ev 8.647

PM7_Global_Hardness_ev 4.3235

PM7_Global_Softness_ev 0.23129409043598936

PM7_Chemical_Potential_ev -4.4525

PM7_Electronigativity_ev 4.4525

PM7_Back_Donation_Energy_ev -1.080875

PM7_Electrophilicity_ev 2.2926744824794727

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

SMILES c1ccc(cc1)CNC(=O)C(CSCCCC(=O)NO)NC(=O)C2CC2

Canonical_SMILES ONC(=O)CCCSC[C@@H](C(=O)NCc1ccccc1)NC(=O)C1CC1

InChI 1/C18H25N3O4S/c22-16(21-25)7-4-10-26-12-15(20-17(23)14-8-9-14)18(24)19-11-13-5-2-1-3-6-13/h1-3,5-6,14-15,25H,4,7-12H2,(H,19,24)(H,20,23)(H,21,22)/f/h19-21H

InChI_3D 1S/C18H25N3O4S/c22-16(21-25)7-4-10-26-12-15(20-17(23)14-8-9-14)18(24)19-11-13-5-2-1-3-6-13/h1-3,5-6,14-15,25H,4,7-12H2,(H,19,24)(H,20,23)(H,21,22)/t15-/m0/s1

AuxInfo 1/1/N:1,2,3,15,4,5,14,10,11,16,13,17,6,12,18,8,7,9,20,19,21,23,22,24,25,26/E:(2,3)(5,6)(8,9)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s10;s7s10s11;s6;s8;s14;s15;;s9s17;s7s18;s9s13;s8;d7;d8;d9;s21;s16s17;s1;s2;s3;s4;s5;s10;s10;s11;s11;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;-2.366,6.3764,0;-.866,11.5104,0;-.866,4.5104,0;-3.5407,7.363,0;-4.307,6.7205,0;-3.366,6.3764,0;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;-3.7907,7.796,0;-3.0709,7.5341,0;-4.5575,6.2877,0;-4.6898,7.0421,0;-3.4532,5.8841,0;-.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 CHEMBL100593

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100593.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100593.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100593.sdf

Formula	C₁₈H₂₅N₃O₄S
MW	379.47
InChIKey	HLKIWALJGYYZNL-IEJAXPBYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	52
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	0.85
logP	2.3891
PSA	132.83
MR	99.4966
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.65806
PM7_Total_Energy_ev	-4463.7459
PM7_Electronic_Energy_ev	-36296.00302
PM7_Dipole_Debye	2.63448
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.776
PM7_LUMO_Energy_ev	-0.129
PM7_COSMO_Area_square_ang	372.32
PM7_COSMO_Volue_cubic_ang	474.14
PM7_Electron_Affinity_ev	0.129
PM7_Ionization_Energy_ev	8.776
PM7_Energy_Gap_ev	8.647
PM7_Global_Hardness_ev	4.3235
PM7_Global_Softness_ev	0.23129409043598936
PM7_Chemical_Potential_ev	-4.4525
PM7_Electronigativity_ev	4.4525
PM7_Back_Donation_Energy_ev	-1.080875
PM7_Electrophilicity_ev	2.2926744824794727
OPENEYE_Name	~{N}-[(1~{R})-2-(benzylamino)-1-[[4-(hydroxyamino)-4-oxo-butyl]sulfanylmethyl]-2-oxo-ethyl]cyclopropanecarboxamide
SMILES	c1ccc(cc1)CNC(=O)C(CSCCCC(=O)NO)NC(=O)C2CC2
Canonical_SMILES	ONC(=O)CCCSC[C@@H](C(=O)NCc1ccccc1)NC(=O)C1CC1
InChI	1/C18H25N3O4S/c22-16(21-25)7-4-10-26-12-15(20-17(23)14-8-9-14)18(24)19-11-13-5-2-1-3-6-13/h1-3,5-6,14-15,25H,4,7-12H2,(H,19,24)(H,20,23)(H,21,22)/f/h19-21H
InChI_3D	1S/C18H25N3O4S/c22-16(21-25)7-4-10-26-12-15(20-17(23)14-8-9-14)18(24)19-11-13-5-2-1-3-6-13/h1-3,5-6,14-15,25H,4,7-12H2,(H,19,24)(H,20,23)(H,21,22)/t15-/m0/s1
AuxInfo	1/1/N:1,2,3,15,4,5,14,10,11,16,13,17,6,12,18,8,7,9,20,19,21,23,22,24,25,26/E:(2,3)(5,6)(8,9)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s10;s7s10s11;s6;s8;s14;s15;;s9s17;s7s18;s9s13;s8;d7;d8;d9;s21;s16s17;s1;s2;s3;s4;s5;s10;s10;s11;s11;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;-2.366,6.3764,0;-.866,11.5104,0;-.866,4.5104,0;-3.5407,7.363,0;-4.307,6.7205,0;-3.366,6.3764,0;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;-3.7907,7.796,0;-3.0709,7.5341,0;-4.5575,6.2877,0;-4.6898,7.0421,0;-3.4532,5.8841,0;-.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	CHEMBL100593
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100593.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100593.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100593.sdf