CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13628 (11403)

Formula C₉H₁₀O₃

MW 166.18

InChIKey NUVBSKCKDOMJSU-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 1.22

logP 1.5689

PSA 46.53

MR 44.5515

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.98018

PM7_Total_Energy_ev -2126.47939

PM7_Electronic_Energy_ev -10646.36828

PM7_Dipole_Debye 1.07929

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.661

PM7_LUMO_Energy_ev -0.51

PM7_COSMO_Area_square_ang 201.81

PM7_COSMO_Volue_cubic_ang 198.17

PM7_Electron_Affinity_ev 0.51

PM7_Ionization_Energy_ev 9.661

PM7_Energy_Gap_ev 9.151

PM7_Global_Hardness_ev 4.5755

PM7_Global_Softness_ev 0.21855534914217026

PM7_Chemical_Potential_ev -5.0855

PM7_Electronigativity_ev 5.0855

PM7_Back_Donation_Energy_ev -1.143875

PM7_Electrophilicity_ev 2.826173123155939

OPENEYE_Name ethyl 4-hydroxybenzoate

SMILES c1cc(ccc1C(=O)OCC)O

Canonical_SMILES CCOC(=O)c1ccc(cc1)O

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

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

AuxInfo 1/0/N:8,9,1,2,3,4,5,6,7,11,10,12/E:(3,4)(5,6)/rA:22nCCCCCCCCCOOOHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;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;0,-1,0;.866,-3.5,0;.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;.366,-3.5,0;1.366,-3.5,0;.866,-4,0;.366,-2.5,0;1.366,-2.5,0;-.433,3.2604,0;

Duplicates DB13628

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13628.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13628.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13628.sdf

Formula	C₉H₁₀O₃
MW	166.18
InChIKey	NUVBSKCKDOMJSU-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	1.22
logP	1.5689
PSA	46.53
MR	44.5515
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.98018
PM7_Total_Energy_ev	-2126.47939
PM7_Electronic_Energy_ev	-10646.36828
PM7_Dipole_Debye	1.07929
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.661
PM7_LUMO_Energy_ev	-0.51
PM7_COSMO_Area_square_ang	201.81
PM7_COSMO_Volue_cubic_ang	198.17
PM7_Electron_Affinity_ev	0.51
PM7_Ionization_Energy_ev	9.661
PM7_Energy_Gap_ev	9.151
PM7_Global_Hardness_ev	4.5755
PM7_Global_Softness_ev	0.21855534914217026
PM7_Chemical_Potential_ev	-5.0855
PM7_Electronigativity_ev	5.0855
PM7_Back_Donation_Energy_ev	-1.143875
PM7_Electrophilicity_ev	2.826173123155939
OPENEYE_Name	ethyl 4-hydroxybenzoate
SMILES	c1cc(ccc1C(=O)OCC)O
Canonical_SMILES	CCOC(=O)c1ccc(cc1)O
InChI	1/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3
InChI_3D	1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3
AuxInfo	1/0/N:8,9,1,2,3,4,5,6,7,11,10,12/E:(3,4)(5,6)/rA:22nCCCCCCCCCOOOHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;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;0,-1,0;.866,-3.5,0;.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;.366,-3.5,0;1.366,-3.5,0;.866,-4,0;.366,-2.5,0;1.366,-2.5,0;-.433,3.2604,0;
Duplicates	DB13628
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13628.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13628.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13628.sdf