CompChem-Database: details for selected entry

DB15877_m2 (12633)

FormulaC14H13O3
MW229.25
InChIKeyCMWTZPSULFXXJA-PVLGJZAUNA-M
Entry_Date2023-09-01
Net_Charge-1
Number_Atoms31
Number_Heavy_Atoms17
Number_Rings2
Number_Bonds32
Rotat_Bonds4
Unbranched_Chain2
Chiral_Centers1
ONatoms3
HB_Donor1
HB_Acceptor2
OpenEye_HB_Donors0
OpenEye_HB_Acceptors2
Lipinski_HB_Donors0
Lipinski_HB_Acceptors3
Lipinski_Violations0
XLogP30
XLogP3.09
logP3.0365
PSA46.53
MR66.7918
ABS0.85
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-124.38089
PM7_Total_Energy_ev-2782.39042
PM7_Electronic_Energy_ev-16920.44148
PM7_Dipole_Debye17.24549
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-4.593
PM7_LUMO_Energy_ev1.975
PM7_COSMO_Area_square_ang258.86
PM7_COSMO_Volue_cubic_ang277.44
PM7_Electron_Affinity_ev-1.975
PM7_Ionization_Energy_ev4.593
PM7_Energy_Gap_ev6.568
PM7_Global_Hardness_ev3.284
PM7_Global_Softness_ev0.30450669914738127
PM7_Chemical_Potential_ev-1.309
PM7_Electronigativity_ev1.309
PM7_Back_Donation_Energy_ev-0.821
PM7_Electrophilicity_ev0.26088322168087696
OPENEYE_Name(2~{S})-2-(6-methoxy-2-naphthyl)propanoate
SMILESc1cc(cc2c1cc(cc2)OC)C(C(=O)[O-])C
Canonical_SMILESCOc1ccc2c(c1)ccc(c2)[C@@H](C(=O)O)C
InChI1/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/p-1/fC14H13O3/q-1
InChI_3D1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m0/s1
AuxInfo1/1/N:12,13,3,1,2,4,5,6,14,9,7,8,10,11,15,16,17/E:(15,16)/F:m/E:m/rA:30cCCCCCCCCCCCCCCO-OOHHHHHHHHHHHHH/rB:;d1;d2;;;s2s5;s1s6d7;s3d5;s4d6;;;;s9s11s12;s11;d11;s10s13;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s13;s14;/rC:.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;;3.4735,1.0079,0;-1.7306,-1.0025,0;-1.3665,.3641,0;5.2056,1.0084,0;-.8653,-.5012,0;-1.7292,-2.0025,0;-2.5974,-.5037,0;4.3394,1.5081,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;.8677,-.9978,0;2.5999,2.0124,0;-1.7992,.1135,0;-.9339,.6147,0;-1.6172,.7967,0;4.9557,.5753,0;5.4554,1.4414,0;5.6386,.7585,0;-.6147,-.9339,0;
DuplicatesDB15877_m2
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15877_m2.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15877_m2.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15877_m2.sdf