CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11380_t0 (9146)

Formula C₁₄H₁₄N₄O₂S

MW 302.35

InChIKey QZWHWHNCPFEXLL-XQMQJMAZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 1

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 3.03

logP 3.7163

PSA 108.14

MR 82.6024

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.7266

PM7_Total_Energy_ev -3420.05545

PM7_Electronic_Energy_ev -22695.07547

PM7_Dipole_Debye 2.8897

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.572

PM7_LUMO_Energy_ev -1.186

PM7_COSMO_Area_square_ang 321.61

PM7_COSMO_Volue_cubic_ang 340.46

PM7_Electron_Affinity_ev 1.186

PM7_Ionization_Energy_ev 8.572

PM7_Energy_Gap_ev 7.386

PM7_Global_Hardness_ev 3.693

PM7_Global_Softness_ev 0.27078256160303277

PM7_Chemical_Potential_ev -4.879

PM7_Electronigativity_ev 4.879

PM7_Back_Donation_Energy_ev -0.92325

PM7_Electrophilicity_ev 3.2229408340102896

OPENEYE_Name isopropyl ~{N}-(2-thiazol-4-yl-1~{H}-benzimidazol-5-yl)carbamate

SMILES c1cc(cc2c1[nH]c(n2)c3cscn3)NC(=O)OC(C)C

Canonical_SMILES CC(OC(=O)Nc1ccc2c(c1)nc([nH]2)c1cscn1)C

InChI 1/C14H14N4O2S/c1-8(2)20-14(19)16-9-3-4-10-11(5-9)18-13(17-10)12-6-21-7-15-12/h3-8H,1-2H3,(H,16,19)(H,17,18)/f/h16-17H

InChI_3D 1S/C14H14N4O2S/c1-8(2)20-14(19)16-9-3-4-10-11(5-9)18-13(17-10)12-6-21-7-15-12/h3-8H,1-2H3,(H,16,19)(H,17,18)

AuxInfo 1/1/N:12,13,2,1,3,4,5,14,8,7,6,9,10,11,15,18,17,16,19,20,21/E:(1,2)/F:m/E:m/rA:35nCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHH/rB:d1;;;;s3;s1d6;s2d3;d4;s9;;;;s12s13;d5s9;s6d10;s7s10;s8s11;d11;s11s14;s4s5;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s17;s18;/rC:.868,.5079,0;;.868,-1.5037,0;4.8746,.3048,0;5.8284,-1.0042,0;1.736,-1.0071,0;1.736,0,0;0,-1.0058,0;4.2858,-.5035,0;3.2858,-.5036,0;-.8639,-2.507,0;-.7278,-4.0068,0;-2.7278,-4.0096,0;-1.7278,-4.0082,0;4.8755,-1.3129,0;2.6938,-1.3184,0;2.6938,.311,0;-.8653,-1.507,0;.0028,-3.0058,0;-1.7292,-3.0082,0;5.8274,.0002,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;4.7193,.78,0;6.2329,-1.2981,0;-.7271,-4.5068,0;-.7285,-3.5068,0;-.2278,-4.0061,0;-2.7285,-3.5096,0;-2.7271,-4.5096,0;-3.2278,-4.0103,0;-1.7271,-4.5082,0;2.8483,.7865,0;-1.2987,-1.2576,0;

Duplicates DB11380_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11380_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11380_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11380_t0.sdf

Formula	C₁₄H₁₄N₄O₂S
MW	302.35
InChIKey	QZWHWHNCPFEXLL-XQMQJMAZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	1
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	3.03
logP	3.7163
PSA	108.14
MR	82.6024
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.7266
PM7_Total_Energy_ev	-3420.05545
PM7_Electronic_Energy_ev	-22695.07547
PM7_Dipole_Debye	2.8897
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.572
PM7_LUMO_Energy_ev	-1.186
PM7_COSMO_Area_square_ang	321.61
PM7_COSMO_Volue_cubic_ang	340.46
PM7_Electron_Affinity_ev	1.186
PM7_Ionization_Energy_ev	8.572
PM7_Energy_Gap_ev	7.386
PM7_Global_Hardness_ev	3.693
PM7_Global_Softness_ev	0.27078256160303277
PM7_Chemical_Potential_ev	-4.879
PM7_Electronigativity_ev	4.879
PM7_Back_Donation_Energy_ev	-0.92325
PM7_Electrophilicity_ev	3.2229408340102896
OPENEYE_Name	isopropyl ~{N}-(2-thiazol-4-yl-1~{H}-benzimidazol-5-yl)carbamate
SMILES	c1cc(cc2c1[nH]c(n2)c3cscn3)NC(=O)OC(C)C
Canonical_SMILES	CC(OC(=O)Nc1ccc2c(c1)nc([nH]2)c1cscn1)C
InChI	1/C14H14N4O2S/c1-8(2)20-14(19)16-9-3-4-10-11(5-9)18-13(17-10)12-6-21-7-15-12/h3-8H,1-2H3,(H,16,19)(H,17,18)/f/h16-17H
InChI_3D	1S/C14H14N4O2S/c1-8(2)20-14(19)16-9-3-4-10-11(5-9)18-13(17-10)12-6-21-7-15-12/h3-8H,1-2H3,(H,16,19)(H,17,18)
AuxInfo	1/1/N:12,13,2,1,3,4,5,14,8,7,6,9,10,11,15,18,17,16,19,20,21/E:(1,2)/F:m/E:m/rA:35nCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHH/rB:d1;;;;s3;s1d6;s2d3;d4;s9;;;;s12s13;d5s9;s6d10;s7s10;s8s11;d11;s11s14;s4s5;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s17;s18;/rC:.868,.5079,0;;.868,-1.5037,0;4.8746,.3048,0;5.8284,-1.0042,0;1.736,-1.0071,0;1.736,0,0;0,-1.0058,0;4.2858,-.5035,0;3.2858,-.5036,0;-.8639,-2.507,0;-.7278,-4.0068,0;-2.7278,-4.0096,0;-1.7278,-4.0082,0;4.8755,-1.3129,0;2.6938,-1.3184,0;2.6938,.311,0;-.8653,-1.507,0;.0028,-3.0058,0;-1.7292,-3.0082,0;5.8274,.0002,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;4.7193,.78,0;6.2329,-1.2981,0;-.7271,-4.5068,0;-.7285,-3.5068,0;-.2278,-4.0061,0;-2.7285,-3.5096,0;-2.7271,-4.5096,0;-3.2278,-4.0103,0;-1.7271,-4.5082,0;2.8483,.7865,0;-1.2987,-1.2576,0;
Duplicates	DB11380_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11380_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11380_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11380_t0.sdf