DB15931 (12662) |
Formula | C14H16 |
MW | 184.28 |
InChIKey | GXGJIOMUZAGVEH-UHFFFAOYNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 30 |
Number_Heavy_Atoms | 14 |
Number_Rings | 2 |
Number_Bonds | 31 |
Rotat_Bonds | 1 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
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 | 1 |
XLogP3 | 0 |
XLogP | 5.15 |
logP | 3.9706 |
PSA | 0 |
MR | 62.769 |
ABS | 0.55 |
Solubility | insoluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 51.4187 |
PM7_Total_Energy_ev | -1934.23004 |
PM7_Electronic_Energy_ev | -12467.81967 |
PM7_Dipole_Debye | 1.51613 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.02 |
PM7_LUMO_Energy_ev | -0.644 |
PM7_COSMO_Area_square_ang | 236.36 |
PM7_COSMO_Volue_cubic_ang | 251.13 |
PM7_Electron_Affinity_ev | 0.644 |
PM7_Ionization_Energy_ev | 8.02 |
PM7_Energy_Gap_ev | 7.376 |
PM7_Global_Hardness_ev | 3.688 |
PM7_Global_Softness_ev | 0.27114967462039047 |
PM7_Chemical_Potential_ev | -4.332 |
PM7_Electronigativity_ev | 4.332 |
PM7_Back_Donation_Energy_ev | -0.922 |
PM7_Electrophilicity_ev | 2.544227765726681 |
OPENEYE_Name | 7-ethyl-1,4-dimethyl-azulene |
SMILES | c1cc(c-2cc(ccc(c12)C)CC)C |
Canonical_SMILES | CCc1ccc(c2c(c1)c(C)cc2)C |
InChI | 1/C14H16/c1-4-12-7-5-10(2)13-8-6-11(3)14(13)9-12/h5-9H,4H2,1-3H3 |
InChI_3D | 1S/C14H16/c1-4-12-7-5-10(2)13-8-6-11(3)14(13)9-12/h5-9H,4H2,1-3H3 |
AuxInfo | 1/0/N:13,11,12,14,4,2,3,1,5,9,10,8,6,7/rA:30nCCCCCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s5s6;s3d5;s4d6;s2d7;s9;s10;;s8s13;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;/rC:3.15,-.8066,0;3.7428,.0008,0;;.434,-.9043,0;1.4123,1.1345,0;2.1989,-.4923,0;2.2003,.5077,0;.4318,.9084,0;1.4131,-1.1217,0;3.1582,.8139,0;1.6395,-2.0957,0;3.4718,1.7634,0;-.8209,2.4675,0;-.1945,1.6879,0;3.3021,-1.2829,0;4.2428,-.0017,0;-.5,-.0009,0;.1231,-1.2959,0;1.5227,1.6222,0;1.1525,-2.2089,0;2.1265,-1.9825,0;1.7528,-2.5827,0;2.9971,1.9203,0;3.9466,1.6066,0;3.6287,2.2382,0;-.4311,2.7807,0;-1.2107,2.1543,0;-1.1341,2.8573,0;.1952,2.0011,0;-.5843,1.3748,0; |
Duplicates | DB15931 |
mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15931.mol2 |
pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15931.pdbqt |
sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15931.sdf |