CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17445 (6386)

Formula C₈H₈O₃

MW 152.15

InChIKey FVMDYYGIDFPZAX-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 4

Unbranched_Chain 1

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 0.17

logP 1.0193

PSA 57.53

MR 40.0098

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.0871

PM7_Total_Energy_ev -1976.82583

PM7_Electronic_Energy_ev -9265.91894

PM7_Dipole_Debye 2.20682

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.375

PM7_LUMO_Energy_ev -0.173

PM7_COSMO_Area_square_ang 180.68

PM7_COSMO_Volue_cubic_ang 179.18

PM7_Electron_Affinity_ev 0.173

PM7_Ionization_Energy_ev 9.375

PM7_Energy_Gap_ev 9.202

PM7_Global_Hardness_ev 4.601

PM7_Global_Softness_ev 0.21734405564007825

PM7_Chemical_Potential_ev -4.774

PM7_Electronigativity_ev 4.774

PM7_Back_Donation_Energy_ev -1.15025

PM7_Electrophilicity_ev 2.476752445120626

OPENEYE_Name 2-(3-hydroxyphenyl)acetic acid

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

Canonical_SMILES OC(=O)Cc1cccc(c1)O

InChI 1/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)/f/h10H

InChI_3D 1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)

AuxInfo 1/1/N:1,2,3,4,8,5,6,7,10,9,11/E:(10,11)/F:1,2,3,4,8,5,6,7,10,11,9/rA:19nCCCCCCCCOOOHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s5s7;d7;s6;s7;s1;s2;s3;s4;s8;s8;s10;s11;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.5981,-.505,0;1.7328,-.0038,0;2.5966,-1.505,0;0,3.0104,0;3.4648,-.0063,0;-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;-.433,3.2604,0;3.8975,-.2569,0;

Duplicates ChEBI17445

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17445.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17445.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17445.sdf

Formula	C₈H₈O₃
MW	152.15
InChIKey	FVMDYYGIDFPZAX-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	4
Unbranched_Chain	1
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	0.17
logP	1.0193
PSA	57.53
MR	40.0098
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.0871
PM7_Total_Energy_ev	-1976.82583
PM7_Electronic_Energy_ev	-9265.91894
PM7_Dipole_Debye	2.20682
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.375
PM7_LUMO_Energy_ev	-0.173
PM7_COSMO_Area_square_ang	180.68
PM7_COSMO_Volue_cubic_ang	179.18
PM7_Electron_Affinity_ev	0.173
PM7_Ionization_Energy_ev	9.375
PM7_Energy_Gap_ev	9.202
PM7_Global_Hardness_ev	4.601
PM7_Global_Softness_ev	0.21734405564007825
PM7_Chemical_Potential_ev	-4.774
PM7_Electronigativity_ev	4.774
PM7_Back_Donation_Energy_ev	-1.15025
PM7_Electrophilicity_ev	2.476752445120626
OPENEYE_Name	2-(3-hydroxyphenyl)acetic acid
SMILES	c1cc(cc(c1)O)CC(=O)O
Canonical_SMILES	OC(=O)Cc1cccc(c1)O
InChI	1/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)/f/h10H
InChI_3D	1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
AuxInfo	1/1/N:1,2,3,4,8,5,6,7,10,9,11/E:(10,11)/F:1,2,3,4,8,5,6,7,10,11,9/rA:19nCCCCCCCCOOOHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s5s7;d7;s6;s7;s1;s2;s3;s4;s8;s8;s10;s11;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.5981,-.505,0;1.7328,-.0038,0;2.5966,-1.505,0;0,3.0104,0;3.4648,-.0063,0;-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;-.433,3.2604,0;3.8975,-.2569,0;
Duplicates	ChEBI17445
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17445.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17445.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17445.sdf