DB13611 (11384) |
Formula | C15H13ClN2 |
MW | 256.73 |
InChIKey | WNAQOLSMVPFGTE-UHFFFAOYNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 31 |
Number_Heavy_Atoms | 18 |
Number_Rings | 3 |
Number_Bonds | 33 |
Rotat_Bonds | 2 |
Unbranched_Chain | 1 |
Chiral_Centers | 0 |
ONatoms | 2 |
HB_Donor | 0 |
HB_Acceptor | 1 |
OpenEye_HB_Donors | 0 |
OpenEye_HB_Acceptors | 1 |
Lipinski_HB_Donors | 0 |
Lipinski_HB_Acceptors | 2 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 4.34 |
logP | 4.0464 |
PSA | 17.82 |
MR | 75.458 |
ABS | 0.55 |
Solubility | moderately |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 62.75491 |
PM7_Total_Energy_ev | -2656.41802 |
PM7_Electronic_Energy_ev | -17799.11827 |
PM7_Dipole_Debye | 3.80013 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.951 |
PM7_LUMO_Energy_ev | -0.605 |
PM7_COSMO_Area_square_ang | 273.47 |
PM7_COSMO_Volue_cubic_ang | 304.55 |
PM7_Electron_Affinity_ev | 0.605 |
PM7_Ionization_Energy_ev | 8.951 |
PM7_Energy_Gap_ev | 8.346 |
PM7_Global_Hardness_ev | 4.173 |
PM7_Global_Softness_ev | 0.23963575365444525 |
PM7_Chemical_Potential_ev | -4.778 |
PM7_Electronigativity_ev | 4.778 |
PM7_Back_Donation_Energy_ev | -1.04325 |
PM7_Electrophilicity_ev | 2.7353563383656843 |
OPENEYE_Name | 1-[(4-chlorophenyl)methyl]-2-methyl-benzimidazole |
SMILES | c1ccc2c(c1)nc(n2Cc3ccc(cc3)Cl)C |
Canonical_SMILES | Clc1ccc(cc1)Cn1c(C)nc2c1cccc2 |
InChI | 1/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_3D | 1S/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 |
AuxInfo | 1/0/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; |
Duplicates | DB13611 |
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 |