CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08974_t1 (8602)

Formula C₁₆H₁₂FN₃O₃

MW 313.29

InChIKey CPEUVMUXAHMANV-NPVYFSBINA-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 -67.5746

PM7_Total_Energy_ev -4035.97751

PM7_Electronic_Energy_ev -25835.65711

PM7_Dipole_Debye 6.81706

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.262

PM7_LUMO_Energy_ev -1.076

PM7_COSMO_Area_square_ang 322.26

PM7_COSMO_Volue_cubic_ang 342.81

PM7_Electron_Affinity_ev 1.076

PM7_Ionization_Energy_ev 9.262

PM7_Energy_Gap_ev 8.186

PM7_Global_Hardness_ev 4.093

PM7_Global_Softness_ev 0.2443195699975568

PM7_Chemical_Potential_ev -5.169

PM7_Electronigativity_ev 5.169

PM7_Back_Donation_Energy_ev -1.02325

PM7_Electrophilicity_ev 3.2639336672367456

OPENEYE_Name methyl ~{N}-[6-(4-fluorobenzoyl)-1~{H}-benzimidazol-2-yl]carbamate

SMILES c1cc2c(cc1C(=O)c3ccc(cc3)F)[nH]c(n2)NC(=O)OC

Canonical_SMILES COC(=O)Nc1nc2c([nH]1)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/h19-20H

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;;;s10s13;s11d13;s13s15;d14;d15;s15s16;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s19;/rC:;-1.7415,3.7482,0;-.0065,3.7533,0;.868,-.4979,0;-1.7444,4.7534,0;-.0094,4.7585,0;.868,1.5137,0;-.8726,3.2533,0;0,1.0058,0;1.736,1.0058,0;1.736,-.0013,0;-.8784,5.2637,0;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;-1.732,1.0008,0;4.2857,2.2343,0;5.7857,1.3684,0;-.8813,6.2637,0;-.4327,-.2506,0;-2.1734,3.4964,0;.4269,3.5039,0;.8677,-.9979,0;-2.1789,5.0009,0;.4236,5.0085,0;.868,2.0137,0;6.7188,.7524,0;5.8528,.2524,0;6.5358,.0694,0;2.8483,1.7923,0;4.5358,.0693,0;

Duplicates DB08974_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08974_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08974_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08974_t1.sdf

Formula	C₁₆H₁₂FN₃O₃
MW	313.29
InChIKey	CPEUVMUXAHMANV-NPVYFSBINA-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	-67.5746
PM7_Total_Energy_ev	-4035.97751
PM7_Electronic_Energy_ev	-25835.65711
PM7_Dipole_Debye	6.81706
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.262
PM7_LUMO_Energy_ev	-1.076
PM7_COSMO_Area_square_ang	322.26
PM7_COSMO_Volue_cubic_ang	342.81
PM7_Electron_Affinity_ev	1.076
PM7_Ionization_Energy_ev	9.262
PM7_Energy_Gap_ev	8.186
PM7_Global_Hardness_ev	4.093
PM7_Global_Softness_ev	0.2443195699975568
PM7_Chemical_Potential_ev	-5.169
PM7_Electronigativity_ev	5.169
PM7_Back_Donation_Energy_ev	-1.02325
PM7_Electrophilicity_ev	3.2639336672367456
OPENEYE_Name	methyl ~{N}-[6-(4-fluorobenzoyl)-1~{H}-benzimidazol-2-yl]carbamate
SMILES	c1cc2c(cc1C(=O)c3ccc(cc3)F)[nH]c(n2)NC(=O)OC
Canonical_SMILES	COC(=O)Nc1nc2c([nH]1)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/h19-20H
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;;;s10s13;s11d13;s13s15;d14;d15;s15s16;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s19;/rC:;-1.7415,3.7482,0;-.0065,3.7533,0;.868,-.4979,0;-1.7444,4.7534,0;-.0094,4.7585,0;.868,1.5137,0;-.8726,3.2533,0;0,1.0058,0;1.736,1.0058,0;1.736,-.0013,0;-.8784,5.2637,0;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;-1.732,1.0008,0;4.2857,2.2343,0;5.7857,1.3684,0;-.8813,6.2637,0;-.4327,-.2506,0;-2.1734,3.4964,0;.4269,3.5039,0;.8677,-.9979,0;-2.1789,5.0009,0;.4236,5.0085,0;.868,2.0137,0;6.7188,.7524,0;5.8528,.2524,0;6.5358,.0694,0;2.8483,1.7923,0;4.5358,.0693,0;
Duplicates	DB08974_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08974_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08974_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08974_t1.sdf