CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14176 (11842)

Formula C₁₄H₁₂O₃

MW 228.25

InChIKey MOZDKDIOPSPTBH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.51

logP 2.7492

PSA 46.53

MR 64.2315

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.99429

PM7_Total_Energy_ev -2767.0859

PM7_Electronic_Energy_ev -16314.30683

PM7_Dipole_Debye 1.16727

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.66

PM7_LUMO_Energy_ev -0.512

PM7_COSMO_Area_square_ang 263.2

PM7_COSMO_Volue_cubic_ang 274.48

PM7_Electron_Affinity_ev 0.512

PM7_Ionization_Energy_ev 9.66

PM7_Energy_Gap_ev 9.148

PM7_Global_Hardness_ev 4.574

PM7_Global_Softness_ev 0.2186270222999563

PM7_Chemical_Potential_ev -5.086

PM7_Electronigativity_ev 5.086

PM7_Back_Donation_Energy_ev -1.1435

PM7_Electrophilicity_ev 2.8276558810669

OPENEYE_Name benzyl 4-hydroxybenzoate

SMILES c1ccc(cc1)COC(=O)c2ccc(cc2)O

Canonical_SMILES Oc1ccc(cc1)C(=O)OCc1ccccc1

InChI 1/C14H12O3/c15-13-8-6-12(7-9-13)14(16)17-10-11-4-2-1-3-5-11/h1-9,15H,10H2

InChI_3D 1S/C14H12O3/c15-13-8-6-12(7-9-13)14(16)17-10-11-4-2-1-3-5-11/h1-9,15H,10H2

AuxInfo 1/0/N:1,2,3,6,7,4,5,8,9,14,11,10,12,13,16,15,17/E:(2,3)(4,5)(6,7)(8,9)/rA:29nCCCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;s11;d13;s12;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-1.7335,6.0079,0;.0015,6.0079,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7335,7.0131,0;.0015,7.0131,0;-.866,5.5104,0;0,2.0104,0;-.866,7.5208,0;-.866,4.5104,0;0,3.0104,0;-1.7321,4.0104,0;-.866,8.5208,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.1662,5.7573,0;.4341,5.7573,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1673,7.2618,0;.4352,7.2618,0;-.5,3.0104,0;.5,3.0104,0;-1.299,8.7708,0;

Duplicates DB14176

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14176.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14176.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14176.sdf

Formula	C₁₄H₁₂O₃
MW	228.25
InChIKey	MOZDKDIOPSPTBH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.51
logP	2.7492
PSA	46.53
MR	64.2315
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.99429
PM7_Total_Energy_ev	-2767.0859
PM7_Electronic_Energy_ev	-16314.30683
PM7_Dipole_Debye	1.16727
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.66
PM7_LUMO_Energy_ev	-0.512
PM7_COSMO_Area_square_ang	263.2
PM7_COSMO_Volue_cubic_ang	274.48
PM7_Electron_Affinity_ev	0.512
PM7_Ionization_Energy_ev	9.66
PM7_Energy_Gap_ev	9.148
PM7_Global_Hardness_ev	4.574
PM7_Global_Softness_ev	0.2186270222999563
PM7_Chemical_Potential_ev	-5.086
PM7_Electronigativity_ev	5.086
PM7_Back_Donation_Energy_ev	-1.1435
PM7_Electrophilicity_ev	2.8276558810669
OPENEYE_Name	benzyl 4-hydroxybenzoate
SMILES	c1ccc(cc1)COC(=O)c2ccc(cc2)O
Canonical_SMILES	Oc1ccc(cc1)C(=O)OCc1ccccc1
InChI	1/C14H12O3/c15-13-8-6-12(7-9-13)14(16)17-10-11-4-2-1-3-5-11/h1-9,15H,10H2
InChI_3D	1S/C14H12O3/c15-13-8-6-12(7-9-13)14(16)17-10-11-4-2-1-3-5-11/h1-9,15H,10H2
AuxInfo	1/0/N:1,2,3,6,7,4,5,8,9,14,11,10,12,13,16,15,17/E:(2,3)(4,5)(6,7)(8,9)/rA:29nCCCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;s11;d13;s12;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-1.7335,6.0079,0;.0015,6.0079,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7335,7.0131,0;.0015,7.0131,0;-.866,5.5104,0;0,2.0104,0;-.866,7.5208,0;-.866,4.5104,0;0,3.0104,0;-1.7321,4.0104,0;-.866,8.5208,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.1662,5.7573,0;.4341,5.7573,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1673,7.2618,0;.4352,7.2618,0;-.5,3.0104,0;.5,3.0104,0;-1.299,8.7708,0;
Duplicates	DB14176
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14176.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14176.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14176.sdf