DB15877_m2 (12633) |
Formula | C14H13O3 |
MW | 229.25 |
InChIKey | CMWTZPSULFXXJA-PVLGJZAUNA-M |
Entry_Date | 2023-09-01 |
Net_Charge | -1 |
Number_Atoms | 31 |
Number_Heavy_Atoms | 17 |
Number_Rings | 2 |
Number_Bonds | 32 |
Rotat_Bonds | 4 |
Unbranched_Chain | 2 |
Chiral_Centers | 1 |
ONatoms | 3 |
HB_Donor | 1 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 0 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 0 |
Lipinski_HB_Acceptors | 3 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 3.09 |
logP | 3.0365 |
PSA | 46.53 |
MR | 66.7918 |
ABS | 0.85 |
Solubility | highly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -124.38089 |
PM7_Total_Energy_ev | -2782.39042 |
PM7_Electronic_Energy_ev | -16920.44148 |
PM7_Dipole_Debye | 17.24549 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -4.593 |
PM7_LUMO_Energy_ev | 1.975 |
PM7_COSMO_Area_square_ang | 258.86 |
PM7_COSMO_Volue_cubic_ang | 277.44 |
PM7_Electron_Affinity_ev | -1.975 |
PM7_Ionization_Energy_ev | 4.593 |
PM7_Energy_Gap_ev | 6.568 |
PM7_Global_Hardness_ev | 3.284 |
PM7_Global_Softness_ev | 0.30450669914738127 |
PM7_Chemical_Potential_ev | -1.309 |
PM7_Electronigativity_ev | 1.309 |
PM7_Back_Donation_Energy_ev | -0.821 |
PM7_Electrophilicity_ev | 0.26088322168087696 |
OPENEYE_Name | (2~{S})-2-(6-methoxy-2-naphthyl)propanoate |
SMILES | c1cc(cc2c1cc(cc2)OC)C(C(=O)[O-])C |
Canonical_SMILES | COc1ccc2c(c1)ccc(c2)[C@@H](C(=O)O)C |
InChI | 1/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_3D | 1S/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 |
AuxInfo | 1/1/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; |
Duplicates | DB15877_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 |