CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28323 (8153)

Formula C₉H₈O₃

MW 164.16

InChIKey AXMVYSVVTMKQSL-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 0.82

logP 1.3099

PSA 57.53

MR 45.586

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.80866

PM7_Total_Energy_ev -2098.16797

PM7_Electronic_Energy_ev -9942.90931

PM7_Dipole_Debye 2.25225

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.091

PM7_LUMO_Energy_ev -1.045

PM7_COSMO_Area_square_ang 196.82

PM7_COSMO_Volue_cubic_ang 194.25

PM7_Electron_Affinity_ev 1.045

PM7_Ionization_Energy_ev 9.091

PM7_Energy_Gap_ev 8.046

PM7_Global_Hardness_ev 4.023

PM7_Global_Softness_ev 0.24857071836937608

PM7_Chemical_Potential_ev -5.068

PM7_Electronigativity_ev 5.068

PM7_Back_Donation_Energy_ev -1.00575

PM7_Electrophilicity_ev 3.192222719363659

OPENEYE_Name (~{E})-3-(3,4-dihydroxyphenyl)prop-2-enal

SMILES c1cc(c(cc1C=CC=O)O)O

Canonical_SMILES O=C/C=C/c1ccc(c(c1)O)O

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

InChI_3D 1S/C9H8O3/c10-5-1-2-7-3-4-8(11)9(12)6-7/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;;s1d3;s2;s3d5;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;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;3.4634,-1.0063,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;3.8982,.2431,0;-2.1673,1.7489,0;-.433,3.2604,0;

Duplicates ChEBI28323

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28323.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28323.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28323.sdf

Formula	C₉H₈O₃
MW	164.16
InChIKey	AXMVYSVVTMKQSL-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	0.82
logP	1.3099
PSA	57.53
MR	45.586
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.80866
PM7_Total_Energy_ev	-2098.16797
PM7_Electronic_Energy_ev	-9942.90931
PM7_Dipole_Debye	2.25225
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.091
PM7_LUMO_Energy_ev	-1.045
PM7_COSMO_Area_square_ang	196.82
PM7_COSMO_Volue_cubic_ang	194.25
PM7_Electron_Affinity_ev	1.045
PM7_Ionization_Energy_ev	9.091
PM7_Energy_Gap_ev	8.046
PM7_Global_Hardness_ev	4.023
PM7_Global_Softness_ev	0.24857071836937608
PM7_Chemical_Potential_ev	-5.068
PM7_Electronigativity_ev	5.068
PM7_Back_Donation_Energy_ev	-1.00575
PM7_Electrophilicity_ev	3.192222719363659
OPENEYE_Name	(~{E})-3-(3,4-dihydroxyphenyl)prop-2-enal
SMILES	c1cc(c(cc1C=CC=O)O)O
Canonical_SMILES	O=C/C=C/c1ccc(c(c1)O)O
InChI	1/C9H8O3/c10-5-1-2-7-3-4-8(11)9(12)6-7/h1-6,11-12H
InChI_3D	1S/C9H8O3/c10-5-1-2-7-3-4-8(11)9(12)6-7/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;;s1d3;s2;s3d5;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;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;3.4634,-1.0063,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;3.8982,.2431,0;-2.1673,1.7489,0;-.433,3.2604,0;
Duplicates	ChEBI28323
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28323.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28323.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28323.sdf