CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11380_t1 (9147)

Formula C₁₄H₁₄N₄O₂S

MW 302.35

InChIKey QZWHWHNCPFEXLL-CUNFQGHENA-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 8.00944

PM7_Total_Energy_ev -3419.78423

PM7_Electronic_Energy_ev -22671.41266

PM7_Dipole_Debye 3.81389

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.6

PM7_LUMO_Energy_ev -1.222

PM7_COSMO_Area_square_ang 322

PM7_COSMO_Volue_cubic_ang 341.04

PM7_Electron_Affinity_ev 1.222

PM7_Ionization_Energy_ev 8.6

PM7_Energy_Gap_ev 7.378

PM7_Global_Hardness_ev 3.689

PM7_Global_Softness_ev 0.27107617240444565

PM7_Chemical_Potential_ev -4.911

PM7_Electronigativity_ev 4.911

PM7_Back_Donation_Energy_ev -0.92225

PM7_Electrophilicity_ev 3.2688968555164

OPENEYE_Name isopropyl ~{N}-(2-thiazol-4-yl-3~{H}-benzimidazol-5-yl)carbamate

SMILES c1cc(cc2c1nc([nH]2)c3cscn3)NC(=O)OC(C)C

Canonical_SMILES CC(OC(=O)Nc1ccc2c(c1)[nH]c(n2)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/h16,18H

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;s6s10;s7d10;s8s11;d11;s11s14;s4s5;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s16;s18;/rC:.868,-.4979,0;;.868,1.5137,0;4.8746,1.3106,0;5.8284,.0016,0;1.736,1.0058,0;1.736,-.0013,0;0,1.0058,0;4.2858,.5023,0;3.2858,.5022,0;-1.732,1.0008,0;-3.0962,.3628,0;-2.0912,-1.3663,0;-2.5937,-.5018,0;4.8755,-.3071,0;2.6938,1.3168,0;2.6938,-.3126,0;-.8675,1.5033,0;-2.5995,1.4982,0;-1.7291,.0008,0;5.8274,1.006,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;4.7193,1.7858,0;6.2329,-.2923,0;-3.5285,.1116,0;-2.6639,.6141,0;-3.3475,.7951,0;-1.6589,-1.1151,0;-2.5235,-1.6176,0;-1.8399,-1.7986,0;-3.026,-.753,0;2.8483,1.7923,0;-.8689,2.0033,0;

Duplicates DB11380_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11380_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11380_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11380_t1.sdf

Formula	C₁₄H₁₄N₄O₂S
MW	302.35
InChIKey	QZWHWHNCPFEXLL-CUNFQGHENA-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	8.00944
PM7_Total_Energy_ev	-3419.78423
PM7_Electronic_Energy_ev	-22671.41266
PM7_Dipole_Debye	3.81389
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.6
PM7_LUMO_Energy_ev	-1.222
PM7_COSMO_Area_square_ang	322
PM7_COSMO_Volue_cubic_ang	341.04
PM7_Electron_Affinity_ev	1.222
PM7_Ionization_Energy_ev	8.6
PM7_Energy_Gap_ev	7.378
PM7_Global_Hardness_ev	3.689
PM7_Global_Softness_ev	0.27107617240444565
PM7_Chemical_Potential_ev	-4.911
PM7_Electronigativity_ev	4.911
PM7_Back_Donation_Energy_ev	-0.92225
PM7_Electrophilicity_ev	3.2688968555164
OPENEYE_Name	isopropyl ~{N}-(2-thiazol-4-yl-3~{H}-benzimidazol-5-yl)carbamate
SMILES	c1cc(cc2c1nc([nH]2)c3cscn3)NC(=O)OC(C)C
Canonical_SMILES	CC(OC(=O)Nc1ccc2c(c1)[nH]c(n2)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/h16,18H
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;s6s10;s7d10;s8s11;d11;s11s14;s4s5;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s16;s18;/rC:.868,-.4979,0;;.868,1.5137,0;4.8746,1.3106,0;5.8284,.0016,0;1.736,1.0058,0;1.736,-.0013,0;0,1.0058,0;4.2858,.5023,0;3.2858,.5022,0;-1.732,1.0008,0;-3.0962,.3628,0;-2.0912,-1.3663,0;-2.5937,-.5018,0;4.8755,-.3071,0;2.6938,1.3168,0;2.6938,-.3126,0;-.8675,1.5033,0;-2.5995,1.4982,0;-1.7291,.0008,0;5.8274,1.006,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;4.7193,1.7858,0;6.2329,-.2923,0;-3.5285,.1116,0;-2.6639,.6141,0;-3.3475,.7951,0;-1.6589,-1.1151,0;-2.5235,-1.6176,0;-1.8399,-1.7986,0;-3.026,-.753,0;2.8483,1.7923,0;-.8689,2.0033,0;
Duplicates	DB11380_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11380_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11380_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11380_t1.sdf