CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32357 (10261)

Formula C₉H₈O₃

MW 164.16

InChIKey KKSDGJDHHZEWEP-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 4

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 0.82

logP 1.49

PSA 57.53

MR 45.1348

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.60149

PM7_Total_Energy_ev -2099.07712

PM7_Electronic_Energy_ev -9909.86584

PM7_Dipole_Debye 3.38511

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.574

PM7_LUMO_Energy_ev -1.07

PM7_COSMO_Area_square_ang 196.77

PM7_COSMO_Volue_cubic_ang 194.05

PM7_Electron_Affinity_ev 1.07

PM7_Ionization_Energy_ev 9.574

PM7_Energy_Gap_ev 8.504

PM7_Global_Hardness_ev 4.252

PM7_Global_Softness_ev 0.23518344308560676

PM7_Chemical_Potential_ev -5.322

PM7_Electronigativity_ev 5.322

PM7_Back_Donation_Energy_ev -1.063

PM7_Electrophilicity_ev 3.330630761994356

OPENEYE_Name (~{E})-3-(3-hydroxyphenyl)prop-2-enoic acid

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

Canonical_SMILES OC(=O)/C=C/c1cccc(c1)O

InChI 1/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/f/h11H

InChI_3D 1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+

AuxInfo 1/1/N:1,2,3,7,8,4,5,6,9,11,10,12/E:(11,12)/F:1,2,3,7,8,4,5,6,9,11,12,10/rA:20nCCCCCCCCCOOOHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;w7;s8;d9;s6;s9;s1;s2;s3;s4;s7;s8;s11;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;3.4634,-1.0063,0;0,3.0104,0;4.3316,.4925,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;-.433,3.2604,0;4.7642,.2418,0;

Duplicates ChEBI32357;ChEBI47925;ChEBI47926

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32357.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32357.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32357.sdf

Formula	C₉H₈O₃
MW	164.16
InChIKey	KKSDGJDHHZEWEP-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	4
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	0.82
logP	1.49
PSA	57.53
MR	45.1348
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.60149
PM7_Total_Energy_ev	-2099.07712
PM7_Electronic_Energy_ev	-9909.86584
PM7_Dipole_Debye	3.38511
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.574
PM7_LUMO_Energy_ev	-1.07
PM7_COSMO_Area_square_ang	196.77
PM7_COSMO_Volue_cubic_ang	194.05
PM7_Electron_Affinity_ev	1.07
PM7_Ionization_Energy_ev	9.574
PM7_Energy_Gap_ev	8.504
PM7_Global_Hardness_ev	4.252
PM7_Global_Softness_ev	0.23518344308560676
PM7_Chemical_Potential_ev	-5.322
PM7_Electronigativity_ev	5.322
PM7_Back_Donation_Energy_ev	-1.063
PM7_Electrophilicity_ev	3.330630761994356
OPENEYE_Name	(~{E})-3-(3-hydroxyphenyl)prop-2-enoic acid
SMILES	c1cc(cc(c1)O)C=CC(=O)O
Canonical_SMILES	OC(=O)/C=C/c1cccc(c1)O
InChI	1/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/f/h11H
InChI_3D	1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+
AuxInfo	1/1/N:1,2,3,7,8,4,5,6,9,11,10,12/E:(11,12)/F:1,2,3,7,8,4,5,6,9,11,12,10/rA:20nCCCCCCCCCOOOHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;w7;s8;d9;s6;s9;s1;s2;s3;s4;s7;s8;s11;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;3.4634,-1.0063,0;0,3.0104,0;4.3316,.4925,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;-.433,3.2604,0;4.7642,.2418,0;
Duplicates	ChEBI32357;ChEBI47925;ChEBI47926
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32357.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32357.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32357.sdf