CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100668 (713)

Formula C₂₀H₂₉N₃O₄S

MW 407.53

InChIKey HRVAEILJMOFLGB-CMJFTGLXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 58

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 1.84

logP 3.1693

PSA 132.83

MR 109.111

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.03961

PM7_Total_Energy_ev -4764.61619

PM7_Electronic_Energy_ev -40856.33302

PM7_Dipole_Debye 2.42752

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.724

PM7_LUMO_Energy_ev -0.075

PM7_COSMO_Area_square_ang 401.94

PM7_COSMO_Volue_cubic_ang 516.14

PM7_Electron_Affinity_ev 0.075

PM7_Ionization_Energy_ev 8.724

PM7_Energy_Gap_ev 8.649

PM7_Global_Hardness_ev 4.3245

PM7_Global_Softness_ev 0.23124060585038733

PM7_Chemical_Potential_ev -4.3995

PM7_Electronigativity_ev 4.3995

PM7_Back_Donation_Energy_ev -1.081125

PM7_Electrophilicity_ev 2.2379003642039543

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

SMILES c1ccc(cc1)CNC(=O)C(CSCCCC(=O)NO)NC(=O)C2CCCC2

Canonical_SMILES ONC(=O)CCCSC[C@@H](C(=O)NCc1ccccc1)NC(=O)C1CCCC1

InChI 1/C20H29N3O4S/c24-18(23-27)11-6-12-28-14-17(22-19(25)16-9-4-5-10-16)20(26)21-13-15-7-2-1-3-8-15/h1-3,7-8,16-17,27H,4-6,9-14H2,(H,21,26)(H,22,25)(H,23,24)/f/h21-23H

InChI_3D 1S/C20H29N3O4S/c24-18(23-27)11-6-12-28-14-17(22-19(25)16-9-4-5-10-16)20(26)21-13-15-7-2-1-3-8-15/h1-3,7-8,16-17,27H,4-6,9-14H2,(H,21,26)(H,22,25)(H,23,24)/t17-/m0/s1

AuxInfo 1/1/N:1,2,3,10,11,17,4,5,12,13,16,18,15,19,6,14,20,8,7,9,22,21,23,25,24,26,27,28/E:(2,3)(4,5)(7,8)(9,10)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s10;s10;s11;s7s12s13;s6;s8;s16;s17;;s9s19;s7s20;s9s15;s8;d7;d8;d9;s23;s18s19;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s27;/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;-4.9246,7.7775,0;-5.596,7.0342,0;-4.0095,7.3708,0;-5.0936,6.1645,0;-4.116,6.3764,0;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;-5.3288,8.0717,0;-4.6745,8.2105,0;-6.0006,6.7405,0;-5.9302,7.4062,0;-3.8548,7.8462,0;-3.5205,7.2662,0;-4.9377,5.6894,0;-5.55,5.9604,0;-4.0628,5.8793,0;-.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 CHEMBL100668

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100668.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100668.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100668.sdf

Formula	C₂₀H₂₉N₃O₄S
MW	407.53
InChIKey	HRVAEILJMOFLGB-CMJFTGLXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	58
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	1.84
logP	3.1693
PSA	132.83
MR	109.111
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.03961
PM7_Total_Energy_ev	-4764.61619
PM7_Electronic_Energy_ev	-40856.33302
PM7_Dipole_Debye	2.42752
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.724
PM7_LUMO_Energy_ev	-0.075
PM7_COSMO_Area_square_ang	401.94
PM7_COSMO_Volue_cubic_ang	516.14
PM7_Electron_Affinity_ev	0.075
PM7_Ionization_Energy_ev	8.724
PM7_Energy_Gap_ev	8.649
PM7_Global_Hardness_ev	4.3245
PM7_Global_Softness_ev	0.23124060585038733
PM7_Chemical_Potential_ev	-4.3995
PM7_Electronigativity_ev	4.3995
PM7_Back_Donation_Energy_ev	-1.081125
PM7_Electrophilicity_ev	2.2379003642039543
OPENEYE_Name	~{N}-[(1~{R})-2-(benzylamino)-1-[[4-(hydroxyamino)-4-oxo-butyl]sulfanylmethyl]-2-oxo-ethyl]cyclopentanecarboxamide
SMILES	c1ccc(cc1)CNC(=O)C(CSCCCC(=O)NO)NC(=O)C2CCCC2
Canonical_SMILES	ONC(=O)CCCSC[C@@H](C(=O)NCc1ccccc1)NC(=O)C1CCCC1
InChI	1/C20H29N3O4S/c24-18(23-27)11-6-12-28-14-17(22-19(25)16-9-4-5-10-16)20(26)21-13-15-7-2-1-3-8-15/h1-3,7-8,16-17,27H,4-6,9-14H2,(H,21,26)(H,22,25)(H,23,24)/f/h21-23H
InChI_3D	1S/C20H29N3O4S/c24-18(23-27)11-6-12-28-14-17(22-19(25)16-9-4-5-10-16)20(26)21-13-15-7-2-1-3-8-15/h1-3,7-8,16-17,27H,4-6,9-14H2,(H,21,26)(H,22,25)(H,23,24)/t17-/m0/s1
AuxInfo	1/1/N:1,2,3,10,11,17,4,5,12,13,16,18,15,19,6,14,20,8,7,9,22,21,23,25,24,26,27,28/E:(2,3)(4,5)(7,8)(9,10)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s10;s10;s11;s7s12s13;s6;s8;s16;s17;;s9s19;s7s20;s9s15;s8;d7;d8;d9;s23;s18s19;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s27;/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;-4.9246,7.7775,0;-5.596,7.0342,0;-4.0095,7.3708,0;-5.0936,6.1645,0;-4.116,6.3764,0;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;-5.3288,8.0717,0;-4.6745,8.2105,0;-6.0006,6.7405,0;-5.9302,7.4062,0;-3.8548,7.8462,0;-3.5205,7.2662,0;-4.9377,5.6894,0;-5.55,5.9604,0;-4.0628,5.8793,0;-.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	CHEMBL100668
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100668.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100668.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100668.sdf