DB15930 (12661) |
Formula | C12H11NO2 |
MW | 201.22 |
InChIKey | CVXBEEMKQHEXEN-NDKGDYFDNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 26 |
Number_Heavy_Atoms | 15 |
Number_Rings | 2 |
Number_Bonds | 27 |
Rotat_Bonds | 3 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 3 |
HB_Donor | 1 |
HB_Acceptor | 1 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 1 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 3 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 2.56 |
logP | 2.9489 |
PSA | 38.33 |
MR | 58.6377 |
ABS | 0.55 |
Solubility | highly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -36.94318 |
PM7_Total_Energy_ev | -2398.84018 |
PM7_Electronic_Energy_ev | -14109.75826 |
PM7_Dipole_Debye | 2.50979 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.658 |
PM7_LUMO_Energy_ev | -0.801 |
PM7_COSMO_Area_square_ang | 230.23 |
PM7_COSMO_Volue_cubic_ang | 240.95 |
PM7_Electron_Affinity_ev | 0.801 |
PM7_Ionization_Energy_ev | 8.658 |
PM7_Energy_Gap_ev | 7.857 |
PM7_Global_Hardness_ev | 3.9285 |
PM7_Global_Softness_ev | 0.2545500827287769 |
PM7_Chemical_Potential_ev | -4.7295 |
PM7_Electronigativity_ev | 4.7295 |
PM7_Back_Donation_Energy_ev | -0.982125 |
PM7_Electrophilicity_ev | 2.846909793814433 |
OPENEYE_Name | 1-naphthyl ~{N}-methylcarbamate |
SMILES | c1ccc2c(c1)cccc2OC(=O)NC |
Canonical_SMILES | CNC(=O)Oc1cccc2c1cccc2 |
InChI | 1/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_3D | 1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14) |
AuxInfo | 1/1/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; |
Duplicates | DB15930 |
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 |