CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08974_t0 (8601)

Formula C₁₆H₁₂FN₃O₃

MW 313.29

InChIKey CPEUVMUXAHMANV-CMLSCEPHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 37

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 3.21

logP 3.1843

PSA 84.08

MR 81.7129

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.22653

PM7_Total_Energy_ev -4036.45329

PM7_Electronic_Energy_ev -25909.84444

PM7_Dipole_Debye 5.88338

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.288

PM7_LUMO_Energy_ev -0.946

PM7_COSMO_Area_square_ang 320.66

PM7_COSMO_Volue_cubic_ang 340.97

PM7_Electron_Affinity_ev 0.946

PM7_Ionization_Energy_ev 9.288

PM7_Energy_Gap_ev 8.342

PM7_Global_Hardness_ev 4.171

PM7_Global_Softness_ev 0.2397506593143131

PM7_Chemical_Potential_ev -5.117

PM7_Electronigativity_ev 5.117

PM7_Back_Donation_Energy_ev -1.04275

PM7_Electrophilicity_ev 3.138778350515464

OPENEYE_Name methyl ~{N}-[5-(4-fluorobenzoyl)-1~{H}-benzimidazol-2-yl]carbamate

SMILES c1cc2c(cc1C(=O)c3ccc(cc3)F)nc([nH]2)NC(=O)OC

Canonical_SMILES COC(=O)Nc1[nH]c2c(n1)cc(cc2)C(=O)c1ccc(cc1)F

InChI 1/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22)/f/h18,20H

InChI_3D 1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22)

AuxInfo 1/1/N:16,2,3,1,5,6,4,7,8,9,12,11,10,14,13,15,23,18,17,19,20,21,22/E:(2,3)(5,6)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1d7;s7;s4d10;s5d6;;s8s9;;;s10d13;s11s13;s13s15;d14;d15;s15s16;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s18;s19;/rC:;-3.246,-1.1379,0;-2.3806,.3659,0;.868,.5079,0;-4.1172,-.6365,0;-3.2518,.8673,0;.868,-1.5037,0;-2.3821,-.6341,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;-4.1246,.3686,0;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;-.8639,-2.507,0;5.7859,-1.3695,0;4.2859,-2.2356,0;-4.9913,.8674,0;-.4337,.2487,0;-3.2446,-1.6379,0;-1.9476,.6159,0;.868,1.0079,0;-4.5491,-.8884,0;-3.2511,1.3673,0;.8677,-2.0037,0;5.2189,-2.8516,0;4.353,-3.3516,0;5.036,-3.5346,0;2.8483,.7865,0;4.5358,-.0705,0;

Duplicates DB08974_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08974_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08974_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08974_t0.sdf

Formula	C₁₆H₁₂FN₃O₃
MW	313.29
InChIKey	CPEUVMUXAHMANV-CMLSCEPHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	37
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	3.21
logP	3.1843
PSA	84.08
MR	81.7129
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.22653
PM7_Total_Energy_ev	-4036.45329
PM7_Electronic_Energy_ev	-25909.84444
PM7_Dipole_Debye	5.88338
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.288
PM7_LUMO_Energy_ev	-0.946
PM7_COSMO_Area_square_ang	320.66
PM7_COSMO_Volue_cubic_ang	340.97
PM7_Electron_Affinity_ev	0.946
PM7_Ionization_Energy_ev	9.288
PM7_Energy_Gap_ev	8.342
PM7_Global_Hardness_ev	4.171
PM7_Global_Softness_ev	0.2397506593143131
PM7_Chemical_Potential_ev	-5.117
PM7_Electronigativity_ev	5.117
PM7_Back_Donation_Energy_ev	-1.04275
PM7_Electrophilicity_ev	3.138778350515464
OPENEYE_Name	methyl ~{N}-[5-(4-fluorobenzoyl)-1~{H}-benzimidazol-2-yl]carbamate
SMILES	c1cc2c(cc1C(=O)c3ccc(cc3)F)nc([nH]2)NC(=O)OC
Canonical_SMILES	COC(=O)Nc1[nH]c2c(n1)cc(cc2)C(=O)c1ccc(cc1)F
InChI	1/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22)/f/h18,20H
InChI_3D	1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22)
AuxInfo	1/1/N:16,2,3,1,5,6,4,7,8,9,12,11,10,14,13,15,23,18,17,19,20,21,22/E:(2,3)(5,6)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1d7;s7;s4d10;s5d6;;s8s9;;;s10d13;s11s13;s13s15;d14;d15;s15s16;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s18;s19;/rC:;-3.246,-1.1379,0;-2.3806,.3659,0;.868,.5079,0;-4.1172,-.6365,0;-3.2518,.8673,0;.868,-1.5037,0;-2.3821,-.6341,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;-4.1246,.3686,0;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;-.8639,-2.507,0;5.7859,-1.3695,0;4.2859,-2.2356,0;-4.9913,.8674,0;-.4337,.2487,0;-3.2446,-1.6379,0;-1.9476,.6159,0;.868,1.0079,0;-4.5491,-.8884,0;-3.2511,1.3673,0;.8677,-2.0037,0;5.2189,-2.8516,0;4.353,-3.3516,0;5.036,-3.5346,0;2.8483,.7865,0;4.5358,-.0705,0;
Duplicates	DB08974_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08974_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08974_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08974_t0.sdf