CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08313_t0 (7897)

Formula C₁₄H₁₁N₃O₃S

MW 301.32

InChIKey KYRVNWMVYQXFEU-KJQBJTEXNA-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 -25.42169

PM7_Total_Energy_ev -3488.14666

PM7_Electronic_Energy_ev -22452.49208

PM7_Dipole_Debye 4.97388

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.137

PM7_LUMO_Energy_ev -1.038

PM7_COSMO_Area_square_ang 305.34

PM7_COSMO_Volue_cubic_ang 323.62

PM7_Electron_Affinity_ev 1.038

PM7_Ionization_Energy_ev 9.137

PM7_Energy_Gap_ev 8.099

PM7_Global_Hardness_ev 4.0495

PM7_Global_Softness_ev 0.24694406716878628

PM7_Chemical_Potential_ev -5.0875

PM7_Electronigativity_ev 5.0875

PM7_Back_Donation_Energy_ev -1.012375

PM7_Electrophilicity_ev 3.1957842017533027

OPENEYE_Name methyl ~{N}-[5-(thiophene-2-carbonyl)-1~{H}-benzimidazol-2-yl]carbamate

SMILES c1cc(sc1)C(=O)c2ccc3c(c2)nc([nH]3)NC(=O)OC

Canonical_SMILES COC(=O)Nc1[nH]c2c(n1)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/h15,17H

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;;;s8d11;s9s11;s11s13;d12;d13;s13s14;s6s10;s1;s2;s3;s4;s5;s6;s14;s14;s14;s16;s17;/rC:-.3602,-4.0488,0;;.868,.5079,0;-.0534,-3.0954,0;.868,-1.5037,0;-1.3601,-4.0489,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;-.8639,-2.507,0;3.2858,-.5036,0;-.8653,-1.507,0;4.7859,-1.3695,0;4.786,-3.1016,0;2.6938,-1.3184,0;2.6938,.311,0;4.2858,-.5035,0;-1.732,-1.0082,0;5.7859,-1.3695,0;4.2859,-2.2356,0;-1.6752,-3.0995,0;-.0657,-4.4528,0;-.4337,.2487,0;.868,1.0079,0;.4219,-2.9401,0;.8677,-2.0037,0;-1.6527,-4.4544,0;5.2189,-2.8516,0;4.353,-3.3516,0;5.036,-3.5346,0;2.8483,.7865,0;4.5358,-.0705,0;

Duplicates DB08313_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08313_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08313_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08313_t0.sdf

Formula	C₁₄H₁₁N₃O₃S
MW	301.32
InChIKey	KYRVNWMVYQXFEU-KJQBJTEXNA-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	-25.42169
PM7_Total_Energy_ev	-3488.14666
PM7_Electronic_Energy_ev	-22452.49208
PM7_Dipole_Debye	4.97388
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.137
PM7_LUMO_Energy_ev	-1.038
PM7_COSMO_Area_square_ang	305.34
PM7_COSMO_Volue_cubic_ang	323.62
PM7_Electron_Affinity_ev	1.038
PM7_Ionization_Energy_ev	9.137
PM7_Energy_Gap_ev	8.099
PM7_Global_Hardness_ev	4.0495
PM7_Global_Softness_ev	0.24694406716878628
PM7_Chemical_Potential_ev	-5.0875
PM7_Electronigativity_ev	5.0875
PM7_Back_Donation_Energy_ev	-1.012375
PM7_Electrophilicity_ev	3.1957842017533027
OPENEYE_Name	methyl ~{N}-[5-(thiophene-2-carbonyl)-1~{H}-benzimidazol-2-yl]carbamate
SMILES	c1cc(sc1)C(=O)c2ccc3c(c2)nc([nH]3)NC(=O)OC
Canonical_SMILES	COC(=O)Nc1[nH]c2c(n1)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/h15,17H
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;;;s8d11;s9s11;s11s13;d12;d13;s13s14;s6s10;s1;s2;s3;s4;s5;s6;s14;s14;s14;s16;s17;/rC:-.3602,-4.0488,0;;.868,.5079,0;-.0534,-3.0954,0;.868,-1.5037,0;-1.3601,-4.0489,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;-.8639,-2.507,0;3.2858,-.5036,0;-.8653,-1.507,0;4.7859,-1.3695,0;4.786,-3.1016,0;2.6938,-1.3184,0;2.6938,.311,0;4.2858,-.5035,0;-1.732,-1.0082,0;5.7859,-1.3695,0;4.2859,-2.2356,0;-1.6752,-3.0995,0;-.0657,-4.4528,0;-.4337,.2487,0;.868,1.0079,0;.4219,-2.9401,0;.8677,-2.0037,0;-1.6527,-4.4544,0;5.2189,-2.8516,0;4.353,-3.3516,0;5.036,-3.5346,0;2.8483,.7865,0;4.5358,-.0705,0;
Duplicates	DB08313_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08313_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08313_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08313_t0.sdf