CompChem-Database: details for selected entry

DB15920_s0 (12658)

FormulaC10H18O
MW154.25
InChIKeyNFLGAXVYCFJBMK-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms29
Number_Heavy_Atoms11
Number_Rings1
Number_Bonds29
Rotat_Bonds1
Unbranched_Chain1
Chiral_Centers2
ONatoms1
HB_Donor0
HB_Acceptor1
OpenEye_HB_Donors0
OpenEye_HB_Acceptors1
Lipinski_HB_Donors0
Lipinski_HB_Acceptors1
Lipinski_Violations0
XLogP30
XLogP2.51
logP2.6477
PSA17.07
MR48.27
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-78.34012
PM7_Total_Energy_ev-1767.69273
PM7_Electronic_Energy_ev-10740.21057
PM7_Dipole_Debye3.37542
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.751
PM7_LUMO_Energy_ev0.925
PM7_COSMO_Area_square_ang204.88
PM7_COSMO_Volue_cubic_ang220.8
PM7_Electron_Affinity_ev-0.925
PM7_Ionization_Energy_ev9.751
PM7_Energy_Gap_ev10.676
PM7_Global_Hardness_ev5.338
PM7_Global_Softness_ev0.18733608092918697
PM7_Chemical_Potential_ev-4.413
PM7_Electronigativity_ev4.413
PM7_Back_Donation_Energy_ev-1.3345
PM7_Electrophilicity_ev1.8241447171225178
OPENEYE_Name(2~{R},5~{S})-2-isopropyl-5-methyl-cyclohexanone
SMILESC1(=O)CC(CCC1C(C)C)C
Canonical_SMILESC[C@H]1CC[C@@H](C(=O)C1)C(C)C
InChI1/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3
InChI_3D1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9+/m0/s1
AuxInfo1/0/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;
DuplicatesDB15920_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