CompChem-Database: details for selected entry

ChEBI194900 (108088)

FormulaC10H12N2O
MW176.22
InChIKeyHMEKDMWSKVBPIY-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms25
Number_Heavy_Atoms13
Number_Rings2
Number_Bonds26
Rotat_Bonds2
Unbranched_Chain3
Chiral_Centers0
ONatoms3
HB_Donor0
HB_Acceptor1
OpenEye_HB_Donors0
OpenEye_HB_Acceptors2
Lipinski_HB_Donors0
Lipinski_HB_Acceptors3
Lipinski_Violations0
XLogP30
XLogP1.65
logP1.7197
PSA27.05
MR51.853
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol15.7132
PM7_Total_Energy_ev-2056.7867
PM7_Electronic_Energy_ev-11848.33092
PM7_Dipole_Debye4.23122
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.793
PM7_LUMO_Energy_ev-0.198
PM7_COSMO_Area_square_ang213.08
PM7_COSMO_Volue_cubic_ang219.1
PM7_Electron_Affinity_ev0.198
PM7_Ionization_Energy_ev8.793
PM7_Energy_Gap_ev8.595
PM7_Global_Hardness_ev4.2975
PM7_Global_Softness_ev0.2326934264107039
PM7_Chemical_Potential_ev-4.4955
PM7_Electronigativity_ev4.4955
PM7_Back_Donation_Energy_ev-1.074375
PM7_Electrophilicity_ev2.3513112565445025
OPENEYE_Name2-(methoxymethyl)-1-methyl-benzimidazole
SMILESc1ccc2c(c1)nc(n2C)COC
Canonical_SMILESCOCc1nc2c(n1C)cccc2
InChI1/C10H12N2O/c1-12-9-6-4-3-5-8(9)11-10(12)7-13-2/h3-6H,7H2,1-2H3
InChI_3D1S/C10H12N2O/c1-12-9-6-4-3-5-8(9)11-10(12)7-13-2/h3-6H,7H2,1-2H3
AuxInfo1/0/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;
DuplicatesChEBI194900
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