CompChem-Database: details for selected entry

DB15931 (12662)

FormulaC14H16
MW184.28
InChIKeyGXGJIOMUZAGVEH-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms30
Number_Heavy_Atoms14
Number_Rings2
Number_Bonds31
Rotat_Bonds1
Unbranched_Chain2
Chiral_Centers0
ONatoms0
HB_Donor0
HB_Acceptor0
OpenEye_HB_Donors0
OpenEye_HB_Acceptors0
Lipinski_HB_Donors0
Lipinski_HB_Acceptors0
Lipinski_Violations1
XLogP30
XLogP5.15
logP3.9706
PSA0
MR62.769
ABS0.55
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol51.4187
PM7_Total_Energy_ev-1934.23004
PM7_Electronic_Energy_ev-12467.81967
PM7_Dipole_Debye1.51613
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.02
PM7_LUMO_Energy_ev-0.644
PM7_COSMO_Area_square_ang236.36
PM7_COSMO_Volue_cubic_ang251.13
PM7_Electron_Affinity_ev0.644
PM7_Ionization_Energy_ev8.02
PM7_Energy_Gap_ev7.376
PM7_Global_Hardness_ev3.688
PM7_Global_Softness_ev0.27114967462039047
PM7_Chemical_Potential_ev-4.332
PM7_Electronigativity_ev4.332
PM7_Back_Donation_Energy_ev-0.922
PM7_Electrophilicity_ev2.544227765726681
OPENEYE_Name7-ethyl-1,4-dimethyl-azulene
SMILESc1cc(c-2cc(ccc(c12)C)CC)C
Canonical_SMILESCCc1ccc(c2c(c1)c(C)cc2)C
InChI1/C14H16/c1-4-12-7-5-10(2)13-8-6-11(3)14(13)9-12/h5-9H,4H2,1-3H3
InChI_3D1S/C14H16/c1-4-12-7-5-10(2)13-8-6-11(3)14(13)9-12/h5-9H,4H2,1-3H3
AuxInfo1/0/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;
DuplicatesDB15931
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