CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189024 (103296)

Formula C₉H₈O₃

MW 164.16

InChIKey NFZXTKAGXSVCRD-UHFFFAOYNA-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 4

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 0.6

logP 1.3099

PSA 57.53

MR 45.586

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.28401

PM7_Total_Energy_ev -2098.35781

PM7_Electronic_Energy_ev -10029.48418

PM7_Dipole_Debye 3.89716

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.105

PM7_LUMO_Energy_ev -1.09

PM7_COSMO_Area_square_ang 195.73

PM7_COSMO_Volue_cubic_ang 193.69

PM7_Electron_Affinity_ev 1.09

PM7_Ionization_Energy_ev 9.105

PM7_Energy_Gap_ev 8.015

PM7_Global_Hardness_ev 4.0075

PM7_Global_Softness_ev 0.2495321272613849

PM7_Chemical_Potential_ev -5.0975

PM7_Electronigativity_ev 5.0975

PM7_Back_Donation_Energy_ev -1.001875

PM7_Electrophilicity_ev 3.2419845601996258

OPENEYE_Name (~{E})-3-(2,5-dihydroxyphenyl)prop-2-enal

SMILES c1cc(c(cc1O)C=CC=O)O

Canonical_SMILES Oc1ccc(cc1/C=C/C=O)O

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

InChI_3D 1S/C9H8O3/c10-5-1-2-7-6-8(11)3-4-9(7)12/h1-6,11-12H/b2-1+

AuxInfo 1/0/N:8,7,1,2,9,3,4,5,6,10,11,12/rA:20nCCCCCCCCCOOOHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;w7;s8;d9;s5;s6;s1;s2;s3;s7;s8;s9;s11;s12;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;1.735,2.0001,0;1.7379,3.0001,0;2.6054,3.4976,0;3.47,2.995,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;2.1673,1.7489,0;1.3057,3.2514,0;2.6069,3.9976,0;.433,-1.25,0;-.433,3.2604,0;

Duplicates ChEBI189024

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189024.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189024.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189024.sdf

Formula	C₉H₈O₃
MW	164.16
InChIKey	NFZXTKAGXSVCRD-UHFFFAOYNA-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	4
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	0.6
logP	1.3099
PSA	57.53
MR	45.586
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.28401
PM7_Total_Energy_ev	-2098.35781
PM7_Electronic_Energy_ev	-10029.48418
PM7_Dipole_Debye	3.89716
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.105
PM7_LUMO_Energy_ev	-1.09
PM7_COSMO_Area_square_ang	195.73
PM7_COSMO_Volue_cubic_ang	193.69
PM7_Electron_Affinity_ev	1.09
PM7_Ionization_Energy_ev	9.105
PM7_Energy_Gap_ev	8.015
PM7_Global_Hardness_ev	4.0075
PM7_Global_Softness_ev	0.2495321272613849
PM7_Chemical_Potential_ev	-5.0975
PM7_Electronigativity_ev	5.0975
PM7_Back_Donation_Energy_ev	-1.001875
PM7_Electrophilicity_ev	3.2419845601996258
OPENEYE_Name	(~{E})-3-(2,5-dihydroxyphenyl)prop-2-enal
SMILES	c1cc(c(cc1O)C=CC=O)O
Canonical_SMILES	Oc1ccc(cc1/C=C/C=O)O
InChI	1/C9H8O3/c10-5-1-2-7-6-8(11)3-4-9(7)12/h1-6,11-12H
InChI_3D	1S/C9H8O3/c10-5-1-2-7-6-8(11)3-4-9(7)12/h1-6,11-12H/b2-1+
AuxInfo	1/0/N:8,7,1,2,9,3,4,5,6,10,11,12/rA:20nCCCCCCCCCOOOHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;w7;s8;d9;s5;s6;s1;s2;s3;s7;s8;s9;s11;s12;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;1.735,2.0001,0;1.7379,3.0001,0;2.6054,3.4976,0;3.47,2.995,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;2.1673,1.7489,0;1.3057,3.2514,0;2.6069,3.9976,0;.433,-1.25,0;-.433,3.2604,0;
Duplicates	ChEBI189024
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189024.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189024.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189024.sdf