CompChem-Database: details for selected entry

DB15917 (12656)

FormulaC10H16
MW136.24
InChIKeyCRPUJAZIXJMDBK-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms26
Number_Heavy_Atoms10
Number_Rings2
Number_Bonds27
Rotat_Bonds0
Unbranched_Chain1
Chiral_Centers2
ONatoms0
HB_Donor0
HB_Acceptor0
OpenEye_HB_Donors0
OpenEye_HB_Acceptors0
Lipinski_HB_Donors0
Lipinski_HB_Acceptors0
Lipinski_Violations0
XLogP30
XLogP3.46
logP2.9987
PSA0
MR45.222
ABS0.55
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol0.75022
PM7_Total_Energy_ev-1444.11206
PM7_Electronic_Energy_ev-8984.20648
PM7_Dipole_Debye0.77246
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.668
PM7_LUMO_Energy_ev1.275
PM7_COSMO_Area_square_ang180.49
PM7_COSMO_Volue_cubic_ang198.67
PM7_Electron_Affinity_ev-1.275
PM7_Ionization_Energy_ev9.668
PM7_Energy_Gap_ev10.943
PM7_Global_Hardness_ev5.4715
PM7_Global_Softness_ev0.18276523805172257
PM7_Chemical_Potential_ev-4.1965
PM7_Electronigativity_ev4.1965
PM7_Back_Donation_Energy_ev-1.367875
PM7_Electrophilicity_ev1.6093038700539157
OPENEYE_Name(1~{R},4~{S})-2,2-dimethyl-3-methylene-norbornane
SMILESC1(=C)C2CCC(C2)C1(C)C
Canonical_SMILESC=C1[C@H]2CC[C@@H](C1(C)C)C2
InChI1/C10H16/c1-7-8-4-5-9(6-8)10(7,2)3/h8-9H,1,4-6H2,2-3H3
InChI_3D1S/C10H16/c1-7-8-4-5-9(6-8)10(7,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9+/m0/s1
AuxInfo1/0/N:2,9,10,3,4,5,1,6,7,8/E:(2,3)/rA:26cCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:d1;;s3;;s1s3s5;s4s5;s1s7;s8;s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s9;s9;s9;s10;s10;s10;/rC:1.7572,0,0;3.2747,-.8717,0;;0,1.018,0;1.3099,.4988,0;.8934,-.5038,0;.8786,1.5322,0;1.7572,1.018,0;2.3622,2.6601,0;3.48,.7107,0;3.7071,-.6207,0;3.2758,-1.3717,0;-.1678,-.471,0;-.4927,.0852,0;-.4922,.9302,0;-.1729,1.4872,0;1.7061,.8038,0;1.7066,.1945,0;.897,-1.0038,0;.8786,2.0322,0;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;
DuplicatesDB15917
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15917.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15917.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15917.sdf