DB15917 (12656) |
Formula | C10H16 |
MW | 136.24 |
InChIKey | CRPUJAZIXJMDBK-UHFFFAOYNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 26 |
Number_Heavy_Atoms | 10 |
Number_Rings | 2 |
Number_Bonds | 27 |
Rotat_Bonds | 0 |
Unbranched_Chain | 1 |
Chiral_Centers | 2 |
ONatoms | 0 |
HB_Donor | 0 |
HB_Acceptor | 0 |
OpenEye_HB_Donors | 0 |
OpenEye_HB_Acceptors | 0 |
Lipinski_HB_Donors | 0 |
Lipinski_HB_Acceptors | 0 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 3.46 |
logP | 2.9987 |
PSA | 0 |
MR | 45.222 |
ABS | 0.55 |
Solubility | poorly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 0.75022 |
PM7_Total_Energy_ev | -1444.11206 |
PM7_Electronic_Energy_ev | -8984.20648 |
PM7_Dipole_Debye | 0.77246 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.668 |
PM7_LUMO_Energy_ev | 1.275 |
PM7_COSMO_Area_square_ang | 180.49 |
PM7_COSMO_Volue_cubic_ang | 198.67 |
PM7_Electron_Affinity_ev | -1.275 |
PM7_Ionization_Energy_ev | 9.668 |
PM7_Energy_Gap_ev | 10.943 |
PM7_Global_Hardness_ev | 5.4715 |
PM7_Global_Softness_ev | 0.18276523805172257 |
PM7_Chemical_Potential_ev | -4.1965 |
PM7_Electronigativity_ev | 4.1965 |
PM7_Back_Donation_Energy_ev | -1.367875 |
PM7_Electrophilicity_ev | 1.6093038700539157 |
OPENEYE_Name | (1~{R},4~{S})-2,2-dimethyl-3-methylene-norbornane |
SMILES | C1(=C)C2CCC(C2)C1(C)C |
Canonical_SMILES | C=C1[C@H]2CC[C@@H](C1(C)C)C2 |
InChI | 1/C10H16/c1-7-8-4-5-9(6-8)10(7,2)3/h8-9H,1,4-6H2,2-3H3 |
InChI_3D | 1S/C10H16/c1-7-8-4-5-9(6-8)10(7,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9+/m0/s1 |
AuxInfo | 1/0/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; |
Duplicates | DB15917 |
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 |