DB15920_s0 (12658) |
Formula | C10H18O |
MW | 154.25 |
InChIKey | NFLGAXVYCFJBMK-UHFFFAOYNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 29 |
Number_Heavy_Atoms | 11 |
Number_Rings | 1 |
Number_Bonds | 29 |
Rotat_Bonds | 1 |
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 | 2.51 |
logP | 2.6477 |
PSA | 17.07 |
MR | 48.27 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -78.34012 |
PM7_Total_Energy_ev | -1767.69273 |
PM7_Electronic_Energy_ev | -10740.21057 |
PM7_Dipole_Debye | 3.37542 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.751 |
PM7_LUMO_Energy_ev | 0.925 |
PM7_COSMO_Area_square_ang | 204.88 |
PM7_COSMO_Volue_cubic_ang | 220.8 |
PM7_Electron_Affinity_ev | -0.925 |
PM7_Ionization_Energy_ev | 9.751 |
PM7_Energy_Gap_ev | 10.676 |
PM7_Global_Hardness_ev | 5.338 |
PM7_Global_Softness_ev | 0.18733608092918697 |
PM7_Chemical_Potential_ev | -4.413 |
PM7_Electronigativity_ev | 4.413 |
PM7_Back_Donation_Energy_ev | -1.3345 |
PM7_Electrophilicity_ev | 1.8241447171225178 |
OPENEYE_Name | (2~{R},5~{S})-2-isopropyl-5-methyl-cyclohexanone |
SMILES | C1(=O)CC(CCC1C(C)C)C |
Canonical_SMILES | C[C@H]1CC[C@@H](C(=O)C1)C(C)C |
InChI | 1/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3 |
InChI_3D | 1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9+/m0/s1 |
AuxInfo | 1/0/N:8,9,7,4,3,2,10,6,5,1,11/E:(1,2)/rA:29cCCCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s1s3;s2s4;s6;;;s5s8s9;d1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;/rC:-.8675,-.4975,0;-1.735,0,0;0,1.0052,0;-.8675,1.5129,0;;-1.735,1.0052,0;-3.4578,.6979,0;1.8964,-.6828,0;2.7087,.4749,0;1.7237,.3022,0;-.8675,-1.4975,0;-1.9051,-.4702,0;-2.2275,.0863,0;.1729,1.4744,0;.4922,.9174,0;-1.1896,1.8953,0;-.5454,1.8953,0;.1701,-.4702,0;-1.9079,1.4744,0;-3.5456,1.1902,0;-3.37,.2057,0;-3.95,.6101,0;1.4039,-.7691,0;2.3889,-.5964,0;1.9827,-1.1752,0;2.795,-.0176,0;2.6223,.9674,0;3.2012,.5613,0;1.6374,.7947,0; |
Duplicates | DB15920_s0 |
mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15920_s0.mol2 |
pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15920_s0.pdbqt |
sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15920_s0.sdf |