DB15918 (12657) |
Formula | C10H16O |
MW | 152.24 |
InChIKey | LHXDLQBQYFFVNW-UHFFFAOYNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 27 |
Number_Heavy_Atoms | 11 |
Number_Rings | 2 |
Number_Bonds | 28 |
Rotat_Bonds | 0 |
Unbranched_Chain | 1 |
Chiral_Centers | 2 |
ONatoms | 1 |
HB_Donor | 0 |
HB_Acceptor | 1 |
OpenEye_HB_Donors | 0 |
OpenEye_HB_Acceptors | 1 |
Lipinski_HB_Donors | 0 |
Lipinski_HB_Acceptors | 1 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 2.3 |
logP | 2.4017 |
PSA | 17.07 |
MR | 45.636 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -55.28972 |
PM7_Total_Energy_ev | -1740.04527 |
PM7_Electronic_Energy_ev | -10751.2062 |
PM7_Dipole_Debye | 3.02888 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.485 |
PM7_LUMO_Energy_ev | 0.969 |
PM7_COSMO_Area_square_ang | 188.49 |
PM7_COSMO_Volue_cubic_ang | 209.99 |
PM7_Electron_Affinity_ev | -0.969 |
PM7_Ionization_Energy_ev | 9.485 |
PM7_Energy_Gap_ev | 10.454 |
PM7_Global_Hardness_ev | 5.227 |
PM7_Global_Softness_ev | 0.1913143294432753 |
PM7_Chemical_Potential_ev | -4.258 |
PM7_Electronigativity_ev | 4.258 |
PM7_Back_Donation_Energy_ev | -1.30675 |
PM7_Electrophilicity_ev | 1.7343183470441936 |
OPENEYE_Name | (1~{R},4~{S})-1,3,3-trimethylnorbornan-2-one |
SMILES | C1(=O)C2(CCC(C2)C1(C)C)C |
Canonical_SMILES | O=C1[C@]2(C)CC[C@H](C1(C)C)C2 |
InChI | 1/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3 |
InChI_3D | 1S/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3/t7-,10+/m0/s1 |
AuxInfo | 1/0/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; |
Duplicates | DB15918 |
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 |