CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11323 (9114)

Formula C₉H₁₀O₄

MW 182.18

InChIKey LVYLCBNXHHHPSB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.39

logP 0.5413

PSA 66.76

MR 45.7133

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.49887

PM7_Total_Energy_ev -2421.29752

PM7_Electronic_Energy_ev -12481.10886

PM7_Dipole_Debye 3.08856

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.532

PM7_LUMO_Energy_ev -0.473

PM7_COSMO_Area_square_ang 211.41

PM7_COSMO_Volue_cubic_ang 210.83

PM7_Electron_Affinity_ev 0.473

PM7_Ionization_Energy_ev 9.532

PM7_Energy_Gap_ev 9.059

PM7_Global_Hardness_ev 4.5295

PM7_Global_Softness_ev 0.22077491996909152

PM7_Chemical_Potential_ev -5.0025

PM7_Electronigativity_ev 5.0025

PM7_Back_Donation_Energy_ev -1.132375

PM7_Electrophilicity_ev 2.7624468760348826

OPENEYE_Name 2-hydroxyethyl 2-hydroxybenzoate

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

Canonical_SMILES OCCOC(=O)c1ccccc1O

InChI 1/C9H10O4/c10-5-6-13-9(12)7-3-1-2-4-8(7)11/h1-4,10-11H,5-6H2

InChI_3D 1S/C9H10O4/c10-5-6-13-9(12)7-3-1-2-4-8(7)11/h1-4,10-11H,5-6H2

AuxInfo 1/0/N:1,2,3,4,8,9,5,6,7,12,11,10,13/rA:23nCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;d7;s6;s8;s7s9;s1;s2;s3;s4;s8;s8;s9;s9;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;3.4729,3.995,0;2.6054,3.4976,0;2.5995,1.4976,0;0,3.0104,0;4.3404,4.4925,0;1.7379,3.0001,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.2242,4.4288,0;3.7217,3.5613,0;2.8542,3.0638,0;2.3567,3.9313,0;-.433,3.2604,0;4.3419,4.9925,0;

Duplicates DB11323

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11323.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11323.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11323.sdf

Formula	C₉H₁₀O₄
MW	182.18
InChIKey	LVYLCBNXHHHPSB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.39
logP	0.5413
PSA	66.76
MR	45.7133
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.49887
PM7_Total_Energy_ev	-2421.29752
PM7_Electronic_Energy_ev	-12481.10886
PM7_Dipole_Debye	3.08856
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.532
PM7_LUMO_Energy_ev	-0.473
PM7_COSMO_Area_square_ang	211.41
PM7_COSMO_Volue_cubic_ang	210.83
PM7_Electron_Affinity_ev	0.473
PM7_Ionization_Energy_ev	9.532
PM7_Energy_Gap_ev	9.059
PM7_Global_Hardness_ev	4.5295
PM7_Global_Softness_ev	0.22077491996909152
PM7_Chemical_Potential_ev	-5.0025
PM7_Electronigativity_ev	5.0025
PM7_Back_Donation_Energy_ev	-1.132375
PM7_Electrophilicity_ev	2.7624468760348826
OPENEYE_Name	2-hydroxyethyl 2-hydroxybenzoate
SMILES	c1ccc(c(c1)C(=O)OCCO)O
Canonical_SMILES	OCCOC(=O)c1ccccc1O
InChI	1/C9H10O4/c10-5-6-13-9(12)7-3-1-2-4-8(7)11/h1-4,10-11H,5-6H2
InChI_3D	1S/C9H10O4/c10-5-6-13-9(12)7-3-1-2-4-8(7)11/h1-4,10-11H,5-6H2
AuxInfo	1/0/N:1,2,3,4,8,9,5,6,7,12,11,10,13/rA:23nCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;d7;s6;s8;s7s9;s1;s2;s3;s4;s8;s8;s9;s9;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;3.4729,3.995,0;2.6054,3.4976,0;2.5995,1.4976,0;0,3.0104,0;4.3404,4.4925,0;1.7379,3.0001,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.2242,4.4288,0;3.7217,3.5613,0;2.8542,3.0638,0;2.3567,3.9313,0;-.433,3.2604,0;4.3419,4.9925,0;
Duplicates	DB11323
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11323.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11323.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11323.sdf