CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32815_s0_t0 (10401)

Formula C₉H₈O₃

MW 164.16

InChIKey DEDGUGJNLNLJSR-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 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 1.09

logP 1.6701

PSA 57.53

MR 44.6836

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.06997

PM7_Total_Energy_ev -2098.76977

PM7_Electronic_Energy_ev -10147.71674

PM7_Dipole_Debye 0.89625

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.29

PM7_LUMO_Energy_ev -0.877

PM7_COSMO_Area_square_ang 192.69

PM7_COSMO_Volue_cubic_ang 191.08

PM7_Electron_Affinity_ev 0.877

PM7_Ionization_Energy_ev 9.29

PM7_Energy_Gap_ev 8.413

PM7_Global_Hardness_ev 4.2065

PM7_Global_Softness_ev 0.23772732675621064

PM7_Chemical_Potential_ev -5.0835

PM7_Electronigativity_ev 5.0835

PM7_Back_Donation_Energy_ev -1.051625

PM7_Electrophilicity_ev 3.071671490550339

OPENEYE_Name (~{Z})-2-hydroxy-3-phenyl-prop-2-enoic acid

SMILES c1ccc(cc1)C=C(C(=O)O)O

Canonical_SMILES O/C(=Cc1ccccc1)/C(=O)O

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

InChI_3D 1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-6,10H,(H,11,12)/b8-6-

AuxInfo 1/1/N:1,2,3,4,5,7,6,8,9,11,10,12/E:(2,3)(4,5)(11,12)/F:1,2,3,4,5,7,6,8,9,11,12,10/E:(2,3)(4,5)/rA:20nCCCCCCCCCOOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;s8;d9;s8;s9;s1;s2;s3;s4;s5;s7;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-.866,3.5104,0;-.866,4.5104,0;-1.7321,5.0104,0;-1.7321,3.0104,0;0,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,3.2604,0;-2.1651,3.2604,0;0,5.5104,0;

Duplicates ChEBI32815_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32815_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32815_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32815_s0_t0.sdf

Formula	C₉H₈O₃
MW	164.16
InChIKey	DEDGUGJNLNLJSR-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	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	1.09
logP	1.6701
PSA	57.53
MR	44.6836
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.06997
PM7_Total_Energy_ev	-2098.76977
PM7_Electronic_Energy_ev	-10147.71674
PM7_Dipole_Debye	0.89625
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.29
PM7_LUMO_Energy_ev	-0.877
PM7_COSMO_Area_square_ang	192.69
PM7_COSMO_Volue_cubic_ang	191.08
PM7_Electron_Affinity_ev	0.877
PM7_Ionization_Energy_ev	9.29
PM7_Energy_Gap_ev	8.413
PM7_Global_Hardness_ev	4.2065
PM7_Global_Softness_ev	0.23772732675621064
PM7_Chemical_Potential_ev	-5.0835
PM7_Electronigativity_ev	5.0835
PM7_Back_Donation_Energy_ev	-1.051625
PM7_Electrophilicity_ev	3.071671490550339
OPENEYE_Name	(~{Z})-2-hydroxy-3-phenyl-prop-2-enoic acid
SMILES	c1ccc(cc1)C=C(C(=O)O)O
Canonical_SMILES	O/C(=Cc1ccccc1)/C(=O)O
InChI	1/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-6,10H,(H,11,12)/f/h11H
InChI_3D	1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-6,10H,(H,11,12)/b8-6-
AuxInfo	1/1/N:1,2,3,4,5,7,6,8,9,11,10,12/E:(2,3)(4,5)(11,12)/F:1,2,3,4,5,7,6,8,9,11,12,10/E:(2,3)(4,5)/rA:20nCCCCCCCCCOOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;s8;d9;s8;s9;s1;s2;s3;s4;s5;s7;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-.866,3.5104,0;-.866,4.5104,0;-1.7321,5.0104,0;-1.7321,3.0104,0;0,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,3.2604,0;-2.1651,3.2604,0;0,5.5104,0;
Duplicates	ChEBI32815_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32815_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32815_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32815_s0_t0.sdf