CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09543 (9016)

Formula C₈H₈O₃

MW 152.15

InChIKey OSWPMRLSEDHDFF-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 1.16

logP 1.1788

PSA 46.53

MR 39.7445

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.51118

PM7_Total_Energy_ev -1976.23773

PM7_Electronic_Energy_ev -9482.17678

PM7_Dipole_Debye 2.65666

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.58

PM7_LUMO_Energy_ev -0.527

PM7_COSMO_Area_square_ang 181.25

PM7_COSMO_Volue_cubic_ang 177.81

PM7_Electron_Affinity_ev 0.527

PM7_Ionization_Energy_ev 9.58

PM7_Energy_Gap_ev 9.053

PM7_Global_Hardness_ev 4.5265

PM7_Global_Softness_ev 0.22092124157737766

PM7_Chemical_Potential_ev -5.0535

PM7_Electronigativity_ev 5.0535

PM7_Back_Donation_Energy_ev -1.131625

PM7_Electrophilicity_ev 2.8209281177510217

OPENEYE_Name methyl 2-hydroxybenzoate

SMILES c1ccc(c(c1)C(=O)OC)O

Canonical_SMILES COC(=O)c1ccccc1O

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

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

AuxInfo 1/0/N:8,1,2,3,4,5,6,7,10,9,11/rA:19nCCCCCCCCOOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;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;1.735,2.0001,0;2.6054,3.4976,0;2.5995,1.4976,0;0,3.0104,0;1.7379,3.0001,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.3567,3.9313,0;2.8542,3.0638,0;3.0392,3.7463,0;-.433,3.2604,0;

Duplicates DB09543

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/DB09543.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/DB09543.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/DB09543.sdf

Formula	C₈H₈O₃
MW	152.15
InChIKey	OSWPMRLSEDHDFF-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	1.16
logP	1.1788
PSA	46.53
MR	39.7445
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.51118
PM7_Total_Energy_ev	-1976.23773
PM7_Electronic_Energy_ev	-9482.17678
PM7_Dipole_Debye	2.65666
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.58
PM7_LUMO_Energy_ev	-0.527
PM7_COSMO_Area_square_ang	181.25
PM7_COSMO_Volue_cubic_ang	177.81
PM7_Electron_Affinity_ev	0.527
PM7_Ionization_Energy_ev	9.58
PM7_Energy_Gap_ev	9.053
PM7_Global_Hardness_ev	4.5265
PM7_Global_Softness_ev	0.22092124157737766
PM7_Chemical_Potential_ev	-5.0535
PM7_Electronigativity_ev	5.0535
PM7_Back_Donation_Energy_ev	-1.131625
PM7_Electrophilicity_ev	2.8209281177510217
OPENEYE_Name	methyl 2-hydroxybenzoate
SMILES	c1ccc(c(c1)C(=O)OC)O
Canonical_SMILES	COC(=O)c1ccccc1O
InChI	1/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3
InChI_3D	1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3
AuxInfo	1/0/N:8,1,2,3,4,5,6,7,10,9,11/rA:19nCCCCCCCCOOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;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;1.735,2.0001,0;2.6054,3.4976,0;2.5995,1.4976,0;0,3.0104,0;1.7379,3.0001,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.3567,3.9313,0;2.8542,3.0638,0;3.0392,3.7463,0;-.433,3.2604,0;
Duplicates	DB09543
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/DB09543.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/DB09543.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/DB09543.sdf