CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14212 (11869)

Formula C₈H₈O₃

MW 152.15

InChIKey LXCFILQKKLGQFO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 3

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 0.82

logP 1.1788

PSA 46.53

MR 39.7445

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.45525

PM7_Total_Energy_ev -1976.41549

PM7_Electronic_Energy_ev -9284.21023

PM7_Dipole_Debye 1.00293

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.691

PM7_LUMO_Energy_ev -0.543

PM7_COSMO_Area_square_ang 181.56

PM7_COSMO_Volue_cubic_ang 176.94

PM7_Electron_Affinity_ev 0.543

PM7_Ionization_Energy_ev 9.691

PM7_Energy_Gap_ev 9.148

PM7_Global_Hardness_ev 4.574

PM7_Global_Softness_ev 0.2186270222999563

PM7_Chemical_Potential_ev -5.117

PM7_Electronigativity_ev 5.117

PM7_Back_Donation_Energy_ev -1.1435

PM7_Electrophilicity_ev 2.86223097944906

OPENEYE_Name methyl 4-hydroxybenzoate

SMILES c1cc(ccc1C(=O)OC)O

Canonical_SMILES COC(=O)c1ccc(cc1)O

InChI 1/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3

InChI_3D 1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3

AuxInfo 1/0/N:8,1,2,3,4,5,6,7,10,9,11/E:(2,3)(4,5)/rA:19nCCCCCCCCOOOHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;d7;s6;s7s8;s1;s2;s3;s4;s8;s8;s8;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-.866,-2.5,0;.866,-1.5,0;0,3.0104,0;-.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.366,-2.5,0;-.366,-2.5,0;-.866,-3,0;-.433,3.2604,0;

Duplicates DB14212

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14212.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14212.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14212.sdf

Formula	C₈H₈O₃
MW	152.15
InChIKey	LXCFILQKKLGQFO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	3
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	0.82
logP	1.1788
PSA	46.53
MR	39.7445
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.45525
PM7_Total_Energy_ev	-1976.41549
PM7_Electronic_Energy_ev	-9284.21023
PM7_Dipole_Debye	1.00293
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.691
PM7_LUMO_Energy_ev	-0.543
PM7_COSMO_Area_square_ang	181.56
PM7_COSMO_Volue_cubic_ang	176.94
PM7_Electron_Affinity_ev	0.543
PM7_Ionization_Energy_ev	9.691
PM7_Energy_Gap_ev	9.148
PM7_Global_Hardness_ev	4.574
PM7_Global_Softness_ev	0.2186270222999563
PM7_Chemical_Potential_ev	-5.117
PM7_Electronigativity_ev	5.117
PM7_Back_Donation_Energy_ev	-1.1435
PM7_Electrophilicity_ev	2.86223097944906
OPENEYE_Name	methyl 4-hydroxybenzoate
SMILES	c1cc(ccc1C(=O)OC)O
Canonical_SMILES	COC(=O)c1ccc(cc1)O
InChI	1/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3
InChI_3D	1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3
AuxInfo	1/0/N:8,1,2,3,4,5,6,7,10,9,11/E:(2,3)(4,5)/rA:19nCCCCCCCCOOOHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;d7;s6;s7s8;s1;s2;s3;s4;s8;s8;s8;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-.866,-2.5,0;.866,-1.5,0;0,3.0104,0;-.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.366,-2.5,0;-.366,-2.5,0;-.866,-3,0;-.433,3.2604,0;
Duplicates	DB14212
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14212.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14212.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14212.sdf