CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08313_t1 (7898)

Formula C₁₄H₁₁N₃O₃S

MW 301.32

InChIKey KYRVNWMVYQXFEU-XQMQJMAZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 5

Unbranched_Chain 2

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 2.72

logP 3.1067

PSA 112.32

MR 79.6319

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.90837

PM7_Total_Energy_ev -3487.67695

PM7_Electronic_Energy_ev -22378.52566

PM7_Dipole_Debye 7.68892

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.098

PM7_LUMO_Energy_ev -1.136

PM7_COSMO_Area_square_ang 307.37

PM7_COSMO_Volue_cubic_ang 326.04

PM7_Electron_Affinity_ev 1.136

PM7_Ionization_Energy_ev 9.098

PM7_Energy_Gap_ev 7.962

PM7_Global_Hardness_ev 3.981

PM7_Global_Softness_ev 0.25119316754584275

PM7_Chemical_Potential_ev -5.117

PM7_Electronigativity_ev 5.117

PM7_Back_Donation_Energy_ev -0.99525

PM7_Electrophilicity_ev 3.28858188897262

OPENEYE_Name methyl ~{N}-[6-(thiophene-2-carbonyl)-1~{H}-benzimidazol-2-yl]carbamate

SMILES c1cc(sc1)C(=O)c2ccc3c(c2)[nH]c(n3)NC(=O)OC

Canonical_SMILES COC(=O)Nc1nc2c([nH]1)cc(cc2)C(=O)c1cccs1

InChI 1/C14H11N3O3S/c1-20-14(19)17-13-15-9-5-4-8(7-10(9)16-13)12(18)11-3-2-6-21-11/h2-7H,1H3,(H2,15,16,17,19)/f/h16-17H

InChI_3D 1S/C14H11N3O3S/c1-20-14(19)17-13-15-9-5-4-8(7-10(9)16-13)12(18)11-3-2-6-21-11/h2-7H,1H3,(H2,15,16,17,19)

AuxInfo 1/1/N:14,1,4,2,3,6,5,7,9,8,10,12,11,13,16,15,17,18,19,20,21/F:m/rA:32nCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHH/rB:;d2;s1;;d1;s2d5;s5;s3d8;d4;;s7s10;;;s8s11;s9d11;s11s13;d12;d13;s13s14;s6s10;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s17;/rC:-2.8136,-.208,0;;.868,-.4979,0;-1.8348,.0045,0;.868,1.5137,0;-3.315,.6572,0;0,1.0058,0;1.736,1.0058,0;1.736,-.0013,0;-1.732,1.0008,0;3.2858,.5022,0;-.8675,1.5033,0;4.7857,1.3683,0;6.2858,.5024,0;2.6938,1.3168,0;2.6938,-.3126,0;4.2858,.5023,0;-.8704,2.5033,0;4.2857,2.2343,0;5.7857,1.3684,0;-2.6514,1.4058,0;-3.0155,-.6653,0;-.4327,-.2506,0;.8677,-.9979,0;-1.4622,-.3289,0;.868,2.0137,0;-3.8125,.7071,0;6.7188,.7524,0;5.8528,.2524,0;6.5358,.0694,0;2.8483,1.7923,0;4.5358,.0693,0;

Duplicates DB08313_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08313_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08313_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08313_t1.sdf

Formula	C₁₄H₁₁N₃O₃S
MW	301.32
InChIKey	KYRVNWMVYQXFEU-XQMQJMAZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	5
Unbranched_Chain	2
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	2.72
logP	3.1067
PSA	112.32
MR	79.6319
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.90837
PM7_Total_Energy_ev	-3487.67695
PM7_Electronic_Energy_ev	-22378.52566
PM7_Dipole_Debye	7.68892
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.098
PM7_LUMO_Energy_ev	-1.136
PM7_COSMO_Area_square_ang	307.37
PM7_COSMO_Volue_cubic_ang	326.04
PM7_Electron_Affinity_ev	1.136
PM7_Ionization_Energy_ev	9.098
PM7_Energy_Gap_ev	7.962
PM7_Global_Hardness_ev	3.981
PM7_Global_Softness_ev	0.25119316754584275
PM7_Chemical_Potential_ev	-5.117
PM7_Electronigativity_ev	5.117
PM7_Back_Donation_Energy_ev	-0.99525
PM7_Electrophilicity_ev	3.28858188897262
OPENEYE_Name	methyl ~{N}-[6-(thiophene-2-carbonyl)-1~{H}-benzimidazol-2-yl]carbamate
SMILES	c1cc(sc1)C(=O)c2ccc3c(c2)[nH]c(n3)NC(=O)OC
Canonical_SMILES	COC(=O)Nc1nc2c([nH]1)cc(cc2)C(=O)c1cccs1
InChI	1/C14H11N3O3S/c1-20-14(19)17-13-15-9-5-4-8(7-10(9)16-13)12(18)11-3-2-6-21-11/h2-7H,1H3,(H2,15,16,17,19)/f/h16-17H
InChI_3D	1S/C14H11N3O3S/c1-20-14(19)17-13-15-9-5-4-8(7-10(9)16-13)12(18)11-3-2-6-21-11/h2-7H,1H3,(H2,15,16,17,19)
AuxInfo	1/1/N:14,1,4,2,3,6,5,7,9,8,10,12,11,13,16,15,17,18,19,20,21/F:m/rA:32nCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHH/rB:;d2;s1;;d1;s2d5;s5;s3d8;d4;;s7s10;;;s8s11;s9d11;s11s13;d12;d13;s13s14;s6s10;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s17;/rC:-2.8136,-.208,0;;.868,-.4979,0;-1.8348,.0045,0;.868,1.5137,0;-3.315,.6572,0;0,1.0058,0;1.736,1.0058,0;1.736,-.0013,0;-1.732,1.0008,0;3.2858,.5022,0;-.8675,1.5033,0;4.7857,1.3683,0;6.2858,.5024,0;2.6938,1.3168,0;2.6938,-.3126,0;4.2858,.5023,0;-.8704,2.5033,0;4.2857,2.2343,0;5.7857,1.3684,0;-2.6514,1.4058,0;-3.0155,-.6653,0;-.4327,-.2506,0;.8677,-.9979,0;-1.4622,-.3289,0;.868,2.0137,0;-3.8125,.7071,0;6.7188,.7524,0;5.8528,.2524,0;6.5358,.0694,0;2.8483,1.7923,0;4.5358,.0693,0;
Duplicates	DB08313_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08313_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08313_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08313_t1.sdf