CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15576 (12519)

Formula C₉H₁₀O₃

MW 166.18

InChIKey GYCKQBWUSACYIF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 4

Unbranched_Chain 3

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 1.56

logP 1.5689

PSA 46.53

MR 44.5515

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.89397

PM7_Total_Energy_ev -2126.2954

PM7_Electronic_Energy_ev -10866.45032

PM7_Dipole_Debye 2.7279

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.552

PM7_LUMO_Energy_ev -0.5

PM7_COSMO_Area_square_ang 201.13

PM7_COSMO_Volue_cubic_ang 198.68

PM7_Electron_Affinity_ev 0.5

PM7_Ionization_Energy_ev 9.552

PM7_Energy_Gap_ev 9.052

PM7_Global_Hardness_ev 4.526

PM7_Global_Softness_ev 0.2209456473707468

PM7_Chemical_Potential_ev -5.026

PM7_Electronigativity_ev 5.026

PM7_Back_Donation_Energy_ev -1.1315

PM7_Electrophilicity_ev 2.7906182059213434

OPENEYE_Name ethyl 2-hydroxybenzoate

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

Canonical_SMILES CCOC(=O)c1ccccc1O

InChI 1/C9H10O3/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6,10H,2H2,1H3

InChI_3D 1S/C9H10O3/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6,10H,2H2,1H3

AuxInfo 1/0/N:8,9,1,2,3,4,5,6,7,11,10,12/rA:22nCCCCCCCCCOOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;d7;s6;s7s9;s1;s2;s3;s4;s8;s8;s8;s9;s9;s11;/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;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;3.9067,4.2437,0;2.8542,3.0638,0;2.3567,3.9313,0;-.433,3.2604,0;

Duplicates DB15576

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15576.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15576.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15576.sdf

Formula	C₉H₁₀O₃
MW	166.18
InChIKey	GYCKQBWUSACYIF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	4
Unbranched_Chain	3
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	1.56
logP	1.5689
PSA	46.53
MR	44.5515
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.89397
PM7_Total_Energy_ev	-2126.2954
PM7_Electronic_Energy_ev	-10866.45032
PM7_Dipole_Debye	2.7279
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.552
PM7_LUMO_Energy_ev	-0.5
PM7_COSMO_Area_square_ang	201.13
PM7_COSMO_Volue_cubic_ang	198.68
PM7_Electron_Affinity_ev	0.5
PM7_Ionization_Energy_ev	9.552
PM7_Energy_Gap_ev	9.052
PM7_Global_Hardness_ev	4.526
PM7_Global_Softness_ev	0.2209456473707468
PM7_Chemical_Potential_ev	-5.026
PM7_Electronigativity_ev	5.026
PM7_Back_Donation_Energy_ev	-1.1315
PM7_Electrophilicity_ev	2.7906182059213434
OPENEYE_Name	ethyl 2-hydroxybenzoate
SMILES	c1ccc(c(c1)C(=O)OCC)O
Canonical_SMILES	CCOC(=O)c1ccccc1O
InChI	1/C9H10O3/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6,10H,2H2,1H3
InChI_3D	1S/C9H10O3/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6,10H,2H2,1H3
AuxInfo	1/0/N:8,9,1,2,3,4,5,6,7,11,10,12/rA:22nCCCCCCCCCOOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;d7;s6;s7s9;s1;s2;s3;s4;s8;s8;s8;s9;s9;s11;/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;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;3.9067,4.2437,0;2.8542,3.0638,0;2.3567,3.9313,0;-.433,3.2604,0;
Duplicates	DB15576
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15576.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15576.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15576.sdf