CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16104 (5397)

Formula C₉H₁₀O₃

MW 166.18

InChIKey CJBDUOMQLFKVQC-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.25

logP 1.4094

PSA 57.53

MR 44.8168

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.60504

PM7_Total_Energy_ev -2126.84736

PM7_Electronic_Energy_ev -10676.55338

PM7_Dipole_Debye 2.83595

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.355

PM7_LUMO_Energy_ev -0.167

PM7_COSMO_Area_square_ang 198.56

PM7_COSMO_Volue_cubic_ang 201.09

PM7_Electron_Affinity_ev 0.167

PM7_Ionization_Energy_ev 9.355

PM7_Energy_Gap_ev 9.188

PM7_Global_Hardness_ev 4.594

PM7_Global_Softness_ev 0.21767522855899

PM7_Chemical_Potential_ev -4.761

PM7_Electronigativity_ev 4.761

PM7_Back_Donation_Energy_ev -1.1485

PM7_Electrophilicity_ev 2.467035372224641

OPENEYE_Name 3-(2-hydroxyphenyl)propanoic acid

SMILES c1ccc(c(c1)CCC(=O)O)O

Canonical_SMILES OC(=O)CCc1ccccc1O

InChI 1/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12)/f/h11H

InChI_3D 1S/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12)

AuxInfo 1/1/N:1,2,3,4,8,9,5,6,7,11,10,12/E:(11,12)/F:1,2,3,4,8,9,5,6,7,11,12,10/rA:22nCCCCCCCCCOOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s7s8;d7;s6;s7;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;3.47,2.995,0;1.735,2.0001,0;2.6025,2.4976,0;4.3345,2.4925,0;0,3.0104,0;3.4729,3.995,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;2.8512,2.0638,0;2.3538,2.9313,0;-.433,3.2604,0;3.9067,4.2437,0;

Duplicates ChEBI16104

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16104.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16104.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16104.sdf

Formula	C₉H₁₀O₃
MW	166.18
InChIKey	CJBDUOMQLFKVQC-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.25
logP	1.4094
PSA	57.53
MR	44.8168
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.60504
PM7_Total_Energy_ev	-2126.84736
PM7_Electronic_Energy_ev	-10676.55338
PM7_Dipole_Debye	2.83595
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.355
PM7_LUMO_Energy_ev	-0.167
PM7_COSMO_Area_square_ang	198.56
PM7_COSMO_Volue_cubic_ang	201.09
PM7_Electron_Affinity_ev	0.167
PM7_Ionization_Energy_ev	9.355
PM7_Energy_Gap_ev	9.188
PM7_Global_Hardness_ev	4.594
PM7_Global_Softness_ev	0.21767522855899
PM7_Chemical_Potential_ev	-4.761
PM7_Electronigativity_ev	4.761
PM7_Back_Donation_Energy_ev	-1.1485
PM7_Electrophilicity_ev	2.467035372224641
OPENEYE_Name	3-(2-hydroxyphenyl)propanoic acid
SMILES	c1ccc(c(c1)CCC(=O)O)O
Canonical_SMILES	OC(=O)CCc1ccccc1O
InChI	1/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12)/f/h11H
InChI_3D	1S/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12)
AuxInfo	1/1/N:1,2,3,4,8,9,5,6,7,11,10,12/E:(11,12)/F:1,2,3,4,8,9,5,6,7,11,12,10/rA:22nCCCCCCCCCOOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s7s8;d7;s6;s7;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;3.47,2.995,0;1.735,2.0001,0;2.6025,2.4976,0;4.3345,2.4925,0;0,3.0104,0;3.4729,3.995,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;2.8512,2.0638,0;2.3538,2.9313,0;-.433,3.2604,0;3.9067,4.2437,0;
Duplicates	ChEBI16104
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16104.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16104.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16104.sdf