CompChem-Database: details for selected entry

DB13611 (11384)

FormulaC15H13ClN2
MW256.73
InChIKeyWNAQOLSMVPFGTE-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms31
Number_Heavy_Atoms18
Number_Rings3
Number_Bonds33
Rotat_Bonds2
Unbranched_Chain1
Chiral_Centers0
ONatoms2
HB_Donor0
HB_Acceptor1
OpenEye_HB_Donors0
OpenEye_HB_Acceptors1
Lipinski_HB_Donors0
Lipinski_HB_Acceptors2
Lipinski_Violations0
XLogP30
XLogP4.34
logP4.0464
PSA17.82
MR75.458
ABS0.55
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol62.75491
PM7_Total_Energy_ev-2656.41802
PM7_Electronic_Energy_ev-17799.11827
PM7_Dipole_Debye3.80013
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.951
PM7_LUMO_Energy_ev-0.605
PM7_COSMO_Area_square_ang273.47
PM7_COSMO_Volue_cubic_ang304.55
PM7_Electron_Affinity_ev0.605
PM7_Ionization_Energy_ev8.951
PM7_Energy_Gap_ev8.346
PM7_Global_Hardness_ev4.173
PM7_Global_Softness_ev0.23963575365444525
PM7_Chemical_Potential_ev-4.778
PM7_Electronigativity_ev4.778
PM7_Back_Donation_Energy_ev-1.04325
PM7_Electrophilicity_ev2.7353563383656843
OPENEYE_Name1-[(4-chlorophenyl)methyl]-2-methyl-benzimidazole
SMILESc1ccc2c(c1)nc(n2Cc3ccc(cc3)Cl)C
Canonical_SMILESClc1ccc(cc1)Cn1c(C)nc2c1cccc2
InChI1/C15H13ClN2/c1-11-17-14-4-2-3-5-15(14)18(11)10-12-6-8-13(16)9-7-12/h2-9H,10H2,1H3
InChI_3D1S/C15H13ClN2/c1-11-17-14-4-2-3-5-15(14)18(11)10-12-6-8-13(16)9-7-12/h2-9H,10H2,1H3
AuxInfo1/0/N:14,1,2,5,6,3,4,7,8,15,13,9,12,10,11,18,16,17/E:(6,7)(8,9)/rA:31nCCCCCCCCCCCCCCCNNClHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;;s13;s9;s10d13;s11s13s15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;/rC:;0,1.0058,0;2.6406,3.9601,0;4.2907,3.4239,0;.868,-.4979,0;.868,1.5137,0;2.9513,4.9161,0;4.6013,4.3799,0;3.3119,3.2189,0;1.736,-.0013,0;1.736,1.0058,0;3.9332,5.1309,0;3.2858,.5022,0;4.2858,.5023,0;3.0029,2.2678,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2423,6.0819,0;-.4327,-.2506,0;-.4337,1.2545,0;2.1517,3.8555,0;4.6247,3.0519,0;.8677,-.9979,0;.868,2.0137,0;2.6156,5.2867,0;5.0907,4.4824,0;4.2858,1.0023,0;4.2858,.0023,0;4.7858,.5023,0;3.4784,2.1133,0;2.5273,2.4224,0;
DuplicatesDB13611
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13611.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13611.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13611.sdf