CompChem-Database: details for selected entry

DB15918 (12657)

FormulaC10H16O
MW152.24
InChIKeyLHXDLQBQYFFVNW-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms27
Number_Heavy_Atoms11
Number_Rings2
Number_Bonds28
Rotat_Bonds0
Unbranched_Chain1
Chiral_Centers2
ONatoms1
HB_Donor0
HB_Acceptor1
OpenEye_HB_Donors0
OpenEye_HB_Acceptors1
Lipinski_HB_Donors0
Lipinski_HB_Acceptors1
Lipinski_Violations0
XLogP30
XLogP2.3
logP2.4017
PSA17.07
MR45.636
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-55.28972
PM7_Total_Energy_ev-1740.04527
PM7_Electronic_Energy_ev-10751.2062
PM7_Dipole_Debye3.02888
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.485
PM7_LUMO_Energy_ev0.969
PM7_COSMO_Area_square_ang188.49
PM7_COSMO_Volue_cubic_ang209.99
PM7_Electron_Affinity_ev-0.969
PM7_Ionization_Energy_ev9.485
PM7_Energy_Gap_ev10.454
PM7_Global_Hardness_ev5.227
PM7_Global_Softness_ev0.1913143294432753
PM7_Chemical_Potential_ev-4.258
PM7_Electronigativity_ev4.258
PM7_Back_Donation_Energy_ev-1.30675
PM7_Electrophilicity_ev1.7343183470441936
OPENEYE_Name(1~{R},4~{S})-1,3,3-trimethylnorbornan-2-one
SMILESC1(=O)C2(CCC(C2)C1(C)C)C
Canonical_SMILESO=C1[C@]2(C)CC[C@H](C1(C)C)C2
InChI1/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3
InChI_3D1S/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3/t7-,10+/m0/s1
AuxInfo1/0/N:9,10,8,2,3,4,5,1,7,6,11/E:(1,2)/rA:27cCCCCCCCCCCOHHHHHHHHHHHHHHHH/rB:;s2;;s2s4;s1s3s4;s1s5;s6;s7;s7;d1;s2;s2;s3;s3;s4;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:1.7572,0,0;0,1.018,0;;1.3099,.4988,0;.8786,1.5322,0;.8934,-.5038,0;1.7572,1.018,0;.9007,-1.5038,0;2.3622,2.6601,0;3.48,.7107,0;2.6243,-.4981,0;-.4922,.9302,0;-.1729,1.4872,0;-.1678,-.471,0;-.4927,.0852,0;1.7061,.8038,0;1.7066,.1945,0;.8786,2.0322,0;1.4007,-1.5001,0;.4007,-1.5074,0;.9043,-2.0038,0;2.8314,2.4872,0;1.893,2.833,0;2.5351,3.1293,0;3.5678,1.203,0;3.3922,.2185,0;3.9722,.6229,0;
DuplicatesDB15918
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15918.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15918.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15918.sdf