CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1427 (334)

Formula C₉H₁₀O₃

MW 166.18

InChIKey QVWAEZJXDYOKEH-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 -121.63866

PM7_Total_Energy_ev -2126.89838

PM7_Electronic_Energy_ev -10494.78008

PM7_Dipole_Debye 1.06252

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.394

PM7_LUMO_Energy_ev -0.155

PM7_COSMO_Area_square_ang 200.08

PM7_COSMO_Volue_cubic_ang 201.3

PM7_Electron_Affinity_ev 0.155

PM7_Ionization_Energy_ev 9.394

PM7_Energy_Gap_ev 9.239

PM7_Global_Hardness_ev 4.6195

PM7_Global_Softness_ev 0.21647364433380237

PM7_Chemical_Potential_ev -4.7745

PM7_Electronigativity_ev 4.7745

PM7_Back_Donation_Energy_ev -1.154875

PM7_Electrophilicity_ev 2.4673503896525597

OPENEYE_Name 3-(3-hydroxyphenyl)propanoic acid

SMILES c1cc(cc(c1)O)CCC(=O)O

Canonical_SMILES OC(=O)CCc1cccc(c1)O

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

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

AuxInfo 1/1/N:1,2,3,8,9,4,5,6,7,11,10,12/E:(11,12)/F:1,2,3,8,9,4,5,6,7,11,12,10/rA:22nCCCCCCCCCOOOHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s5;s7s8;d7;s6;s7;s1;s2;s3;s4;s8;s8;s9;s9;s11;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;3.4634,-1.0063,0;1.7328,-.0038,0;2.5981,-.505,0;3.4619,-2.0063,0;0,3.0104,0;4.3301,-.5075,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.3475,-.9377,0;2.8487,-.0724,0;-.433,3.2604,0;4.7628,-.7582,0;

Duplicates ChEBI1427

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1427.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1427.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1427.sdf

Formula	C₉H₁₀O₃
MW	166.18
InChIKey	QVWAEZJXDYOKEH-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	-121.63866
PM7_Total_Energy_ev	-2126.89838
PM7_Electronic_Energy_ev	-10494.78008
PM7_Dipole_Debye	1.06252
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.394
PM7_LUMO_Energy_ev	-0.155
PM7_COSMO_Area_square_ang	200.08
PM7_COSMO_Volue_cubic_ang	201.3
PM7_Electron_Affinity_ev	0.155
PM7_Ionization_Energy_ev	9.394
PM7_Energy_Gap_ev	9.239
PM7_Global_Hardness_ev	4.6195
PM7_Global_Softness_ev	0.21647364433380237
PM7_Chemical_Potential_ev	-4.7745
PM7_Electronigativity_ev	4.7745
PM7_Back_Donation_Energy_ev	-1.154875
PM7_Electrophilicity_ev	2.4673503896525597
OPENEYE_Name	3-(3-hydroxyphenyl)propanoic acid
SMILES	c1cc(cc(c1)O)CCC(=O)O
Canonical_SMILES	OC(=O)CCc1cccc(c1)O
InChI	1/C9H10O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6,10H,4-5H2,(H,11,12)/f/h11H
InChI_3D	1S/C9H10O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6,10H,4-5H2,(H,11,12)
AuxInfo	1/1/N:1,2,3,8,9,4,5,6,7,11,10,12/E:(11,12)/F:1,2,3,8,9,4,5,6,7,11,12,10/rA:22nCCCCCCCCCOOOHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s5;s7s8;d7;s6;s7;s1;s2;s3;s4;s8;s8;s9;s9;s11;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;3.4634,-1.0063,0;1.7328,-.0038,0;2.5981,-.505,0;3.4619,-2.0063,0;0,3.0104,0;4.3301,-.5075,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.3475,-.9377,0;2.8487,-.0724,0;-.433,3.2604,0;4.7628,-.7582,0;
Duplicates	ChEBI1427
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1427.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1427.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1427.sdf