CompChem-Database: details for selected entry

DB15930 (12661)

FormulaC12H11NO2
MW201.22
InChIKeyCVXBEEMKQHEXEN-NDKGDYFDNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms26
Number_Heavy_Atoms15
Number_Rings2
Number_Bonds27
Rotat_Bonds3
Unbranched_Chain2
Chiral_Centers0
ONatoms3
HB_Donor1
HB_Acceptor1
OpenEye_HB_Donors1
OpenEye_HB_Acceptors1
Lipinski_HB_Donors1
Lipinski_HB_Acceptors3
Lipinski_Violations0
XLogP30
XLogP2.56
logP2.9489
PSA38.33
MR58.6377
ABS0.55
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-36.94318
PM7_Total_Energy_ev-2398.84018
PM7_Electronic_Energy_ev-14109.75826
PM7_Dipole_Debye2.50979
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.658
PM7_LUMO_Energy_ev-0.801
PM7_COSMO_Area_square_ang230.23
PM7_COSMO_Volue_cubic_ang240.95
PM7_Electron_Affinity_ev0.801
PM7_Ionization_Energy_ev8.658
PM7_Energy_Gap_ev7.857
PM7_Global_Hardness_ev3.9285
PM7_Global_Softness_ev0.2545500827287769
PM7_Chemical_Potential_ev-4.7295
PM7_Electronigativity_ev4.7295
PM7_Back_Donation_Energy_ev-0.982125
PM7_Electrophilicity_ev2.846909793814433
OPENEYE_Name1-naphthyl ~{N}-methylcarbamate
SMILESc1ccc2c(c1)cccc2OC(=O)NC
Canonical_SMILESCNC(=O)Oc1cccc2c1cccc2
InChI1/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14)/f/h13H
InChI_3D1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14)
AuxInfo1/1/N:12,1,2,3,4,6,5,7,8,9,10,11,13,14,15/F:m/rA:26nCCCCCCCCCCCCNOOHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;;s11s12;d11;s10s11;s1;s2;s3;s4;s5;s6;s7;s12;s12;s12;s13;/rC:;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;2.6012,1.5124,0;3.4632,3.0147,0;4.3252,4.517,0;3.4605,4.0147,0;4.3306,2.517,0;2.5985,2.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;4.0741,4.9494,0;4.5764,4.0847,0;4.7576,4.7682,0;3.0269,4.2635,0;
DuplicatesDB15930
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15930.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15930.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15930.sdf