ChEBI194900 (108088) |
Formula | C10H12N2O |
MW | 176.22 |
InChIKey | HMEKDMWSKVBPIY-UHFFFAOYNA-N |
Entry_Date | 2023-11-01 |
Net_Charge | 0 |
Number_Atoms | 25 |
Number_Heavy_Atoms | 13 |
Number_Rings | 2 |
Number_Bonds | 26 |
Rotat_Bonds | 2 |
Unbranched_Chain | 3 |
Chiral_Centers | 0 |
ONatoms | 3 |
HB_Donor | 0 |
HB_Acceptor | 1 |
OpenEye_HB_Donors | 0 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 0 |
Lipinski_HB_Acceptors | 3 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 1.65 |
logP | 1.7197 |
PSA | 27.05 |
MR | 51.853 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 15.7132 |
PM7_Total_Energy_ev | -2056.7867 |
PM7_Electronic_Energy_ev | -11848.33092 |
PM7_Dipole_Debye | 4.23122 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.793 |
PM7_LUMO_Energy_ev | -0.198 |
PM7_COSMO_Area_square_ang | 213.08 |
PM7_COSMO_Volue_cubic_ang | 219.1 |
PM7_Electron_Affinity_ev | 0.198 |
PM7_Ionization_Energy_ev | 8.793 |
PM7_Energy_Gap_ev | 8.595 |
PM7_Global_Hardness_ev | 4.2975 |
PM7_Global_Softness_ev | 0.2326934264107039 |
PM7_Chemical_Potential_ev | -4.4955 |
PM7_Electronigativity_ev | 4.4955 |
PM7_Back_Donation_Energy_ev | -1.074375 |
PM7_Electrophilicity_ev | 2.3513112565445025 |
OPENEYE_Name | 2-(methoxymethyl)-1-methyl-benzimidazole |
SMILES | c1ccc2c(c1)nc(n2C)COC |
Canonical_SMILES | COCc1nc2c(n1C)cccc2 |
InChI | 1/C10H12N2O/c1-12-9-6-4-3-5-8(9)11-10(12)7-13-2/h3-6H,7H2,1-2H3 |
InChI_3D | 1S/C10H12N2O/c1-12-9-6-4-3-5-8(9)11-10(12)7-13-2/h3-6H,7H2,1-2H3 |
AuxInfo | 1/0/N:8,9,1,2,3,4,10,5,6,7,11,12,13/rA:25nCCCCCCCCCCNNOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s7;s5d7;s6s7s8;s9s10;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;3.0029,2.2678,0;6.2858,.5024,0;4.2858,.5023,0;2.6938,-.3126,0;2.6938,1.3168,0;5.2858,.5023,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;2.5273,2.4224,0;3.1574,2.7434,0;3.4784,2.1133,0;6.2858,1.0024,0;6.2858,.0024,0;6.7858,.5024,0;4.2858,1.0023,0;4.2858,.0023,0; |
Duplicates | ChEBI194900 |
mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194900.mol2 |
pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194900.pdbqt |
sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194900.sdf |