CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08173 (7743)

Formula C₁₉H₁₆ClN₃O₃S

MW 401.87

InChIKey UCKHUNHXYMAFQM-XBTAAFKLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.79

logP 3.494

PSA 108.44

MR 105.246

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.2198

PM7_Total_Energy_ev -4437.10108

PM7_Electronic_Energy_ev -33023.29195

PM7_Dipole_Debye 5.16262

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.306

PM7_LUMO_Energy_ev -1.197

PM7_COSMO_Area_square_ang 392.47

PM7_COSMO_Volue_cubic_ang 443.04

PM7_Electron_Affinity_ev 1.197

PM7_Ionization_Energy_ev 9.306

PM7_Energy_Gap_ev 8.109

PM7_Global_Hardness_ev 4.0545

PM7_Global_Softness_ev 0.24663953631767171

PM7_Chemical_Potential_ev -5.2515

PM7_Electronigativity_ev 5.2515

PM7_Back_Donation_Energy_ev -1.013625

PM7_Electrophilicity_ev 3.4009436736958936

OPENEYE_Name 5-chloro-~{N}-[2-[[4-(2-oxo-1-pyridyl)benzoyl]amino]ethyl]thiophene-2-carboxamide

SMILES c1cc(ccc1C(=O)NCCNC(=O)c2ccc(s2)Cl)n3ccccc3=O

Canonical_SMILES Clc1ccc(s1)C(=O)NCCNC(=O)c1ccc(cc1)n1ccccc1=O

InChI 1/C19H16ClN3O3S/c20-16-9-8-15(27-16)19(26)22-11-10-21-18(25)13-4-6-14(7-5-13)23-12-2-1-3-17(23)24/h1-9,12H,10-11H2,(H,21,25)(H,22,26)/f/h21-22H

InChI_3D 1S/C19H16ClN3O3S/c20-16-9-8-15(27-16)19(26)22-11-10-21-18(25)13-4-6-14(7-5-13)23-12-2-1-3-17(23)24/h1-9,12H,10-11H2,(H,21,25)(H,22,26)

AuxInfo 1/1/N:11,13,12,1,2,3,4,5,6,18,19,14,7,8,9,10,15,16,17,27,21,22,20,23,24,25,26/E:(4,5)(6,7)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCNNNOOOSClHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;;d11;s11;d13;s12;s7;s9;;s18;s8s14s15;s16s18;s17s19;d15;d16;d17;s9s10;s10;s1;s2;s3;s4;s5;s6;s11;s12;s13;s14;s18;s18;s19;s19;s21;s22;/rC:.8675,4.5233,0;-.8675,4.5233,0;.8675,3.5181,0;-.8675,3.5181,0;-.9213,11.6061,0;-1.2304,12.5587,0;0,5.0208,0;0,3.0104,0;-1.732,11.0208,0;-2.232,12.5615,0;;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;0,6.0208,0;-1.732,10.0208,0;-.866,7.5208,0;-.866,8.5208,0;0,2.0104,0;-.866,6.5208,0;-.866,9.5208,0;-1.735,2.0001,0;.866,6.5208,0;-2.5981,9.5208,0;-2.5432,11.6064,0;-2.8183,13.3716,0;1.3002,4.7739,0;-1.3001,4.7739,0;1.3012,3.2694,0;-1.3012,3.2694,0;-.446,11.4508,0;-.9358,12.9627,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3012,1.7514,0;-.366,7.5208,0;-1.366,7.5208,0;-1.366,8.5208,0;-.366,8.5208,0;-1.299,6.2708,0;-.433,9.7708,0;

Duplicates DB08173

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08173.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08173.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08173.sdf

Formula	C₁₉H₁₆ClN₃O₃S
MW	401.87
InChIKey	UCKHUNHXYMAFQM-XBTAAFKLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.79
logP	3.494
PSA	108.44
MR	105.246
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.2198
PM7_Total_Energy_ev	-4437.10108
PM7_Electronic_Energy_ev	-33023.29195
PM7_Dipole_Debye	5.16262
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.306
PM7_LUMO_Energy_ev	-1.197
PM7_COSMO_Area_square_ang	392.47
PM7_COSMO_Volue_cubic_ang	443.04
PM7_Electron_Affinity_ev	1.197
PM7_Ionization_Energy_ev	9.306
PM7_Energy_Gap_ev	8.109
PM7_Global_Hardness_ev	4.0545
PM7_Global_Softness_ev	0.24663953631767171
PM7_Chemical_Potential_ev	-5.2515
PM7_Electronigativity_ev	5.2515
PM7_Back_Donation_Energy_ev	-1.013625
PM7_Electrophilicity_ev	3.4009436736958936
OPENEYE_Name	5-chloro-~{N}-[2-[[4-(2-oxo-1-pyridyl)benzoyl]amino]ethyl]thiophene-2-carboxamide
SMILES	c1cc(ccc1C(=O)NCCNC(=O)c2ccc(s2)Cl)n3ccccc3=O
Canonical_SMILES	Clc1ccc(s1)C(=O)NCCNC(=O)c1ccc(cc1)n1ccccc1=O
InChI	1/C19H16ClN3O3S/c20-16-9-8-15(27-16)19(26)22-11-10-21-18(25)13-4-6-14(7-5-13)23-12-2-1-3-17(23)24/h1-9,12H,10-11H2,(H,21,25)(H,22,26)/f/h21-22H
InChI_3D	1S/C19H16ClN3O3S/c20-16-9-8-15(27-16)19(26)22-11-10-21-18(25)13-4-6-14(7-5-13)23-12-2-1-3-17(23)24/h1-9,12H,10-11H2,(H,21,25)(H,22,26)
AuxInfo	1/1/N:11,13,12,1,2,3,4,5,6,18,19,14,7,8,9,10,15,16,17,27,21,22,20,23,24,25,26/E:(4,5)(6,7)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCNNNOOOSClHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;;d11;s11;d13;s12;s7;s9;;s18;s8s14s15;s16s18;s17s19;d15;d16;d17;s9s10;s10;s1;s2;s3;s4;s5;s6;s11;s12;s13;s14;s18;s18;s19;s19;s21;s22;/rC:.8675,4.5233,0;-.8675,4.5233,0;.8675,3.5181,0;-.8675,3.5181,0;-.9213,11.6061,0;-1.2304,12.5587,0;0,5.0208,0;0,3.0104,0;-1.732,11.0208,0;-2.232,12.5615,0;;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;0,6.0208,0;-1.732,10.0208,0;-.866,7.5208,0;-.866,8.5208,0;0,2.0104,0;-.866,6.5208,0;-.866,9.5208,0;-1.735,2.0001,0;.866,6.5208,0;-2.5981,9.5208,0;-2.5432,11.6064,0;-2.8183,13.3716,0;1.3002,4.7739,0;-1.3001,4.7739,0;1.3012,3.2694,0;-1.3012,3.2694,0;-.446,11.4508,0;-.9358,12.9627,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3012,1.7514,0;-.366,7.5208,0;-1.366,7.5208,0;-1.366,8.5208,0;-.366,8.5208,0;-1.299,6.2708,0;-.433,9.7708,0;
Duplicates	DB08173
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08173.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08173.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08173.sdf