CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32356 (10260)

Formula C₉H₈O₄

MW 180.16

InChIKey SIUKXCMDYPYCLH-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.16

logP 1.1956

PSA 77.76

MR 47.1578

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.00506

PM7_Total_Energy_ev -2394.18639

PM7_Electronic_Energy_ev -11744.15862

PM7_Dipole_Debye 3.02018

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.179

PM7_LUMO_Energy_ev -1.028

PM7_COSMO_Area_square_ang 203.55

PM7_COSMO_Volue_cubic_ang 203.93

PM7_Electron_Affinity_ev 1.028

PM7_Ionization_Energy_ev 9.179

PM7_Energy_Gap_ev 8.151

PM7_Global_Hardness_ev 4.0755

PM7_Global_Softness_ev 0.245368666421298

PM7_Chemical_Potential_ev -5.1035

PM7_Electronigativity_ev 5.1035

PM7_Back_Donation_Energy_ev -1.018875

PM7_Electrophilicity_ev 3.1954008403876824

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

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

Canonical_SMILES OC(=O)/C=C/c1cccc(c1O)O

InChI 1/C9H8O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,10,13H,(H,11,12)/f/h11H

InChI_3D 1S/C9H8O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,10,13H,(H,11,12)/b5-4+

AuxInfo 1/1/N:1,2,3,7,8,4,5,9,6,11,10,13,12/E:(11,12)/F:1,2,3,7,8,4,5,9,6,11,13,10,12/rA:21nCCCCCCCCCOOOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;w7;s8;d9;s5;s6;s9;s1;s2;s3;s7;s8;s11;s12;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.735,2.0001,0;-2.5995,1.4976,0;-3.467,1.995,0;-3.47,2.995,0;1.735,2.0001,0;0,3.0104,0;-4.3316,1.4925,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7365,2.5001,0;-2.5981,.9976,0;1.7365,2.5001,0;-.433,3.2604,0;-4.7653,1.7412,0;

Duplicates ChEBI32356;ChEBI48681

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32356.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32356.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32356.sdf

Formula	C₉H₈O₄
MW	180.16
InChIKey	SIUKXCMDYPYCLH-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.16
logP	1.1956
PSA	77.76
MR	47.1578
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.00506
PM7_Total_Energy_ev	-2394.18639
PM7_Electronic_Energy_ev	-11744.15862
PM7_Dipole_Debye	3.02018
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.179
PM7_LUMO_Energy_ev	-1.028
PM7_COSMO_Area_square_ang	203.55
PM7_COSMO_Volue_cubic_ang	203.93
PM7_Electron_Affinity_ev	1.028
PM7_Ionization_Energy_ev	9.179
PM7_Energy_Gap_ev	8.151
PM7_Global_Hardness_ev	4.0755
PM7_Global_Softness_ev	0.245368666421298
PM7_Chemical_Potential_ev	-5.1035
PM7_Electronigativity_ev	5.1035
PM7_Back_Donation_Energy_ev	-1.018875
PM7_Electrophilicity_ev	3.1954008403876824
OPENEYE_Name	(~{E})-3-(2,3-dihydroxyphenyl)prop-2-enoic acid
SMILES	c1cc(c(c(c1)O)O)C=CC(=O)O
Canonical_SMILES	OC(=O)/C=C/c1cccc(c1O)O
InChI	1/C9H8O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,10,13H,(H,11,12)/f/h11H
InChI_3D	1S/C9H8O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,10,13H,(H,11,12)/b5-4+
AuxInfo	1/1/N:1,2,3,7,8,4,5,9,6,11,10,13,12/E:(11,12)/F:1,2,3,7,8,4,5,9,6,11,13,10,12/rA:21nCCCCCCCCCOOOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;w7;s8;d9;s5;s6;s9;s1;s2;s3;s7;s8;s11;s12;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.735,2.0001,0;-2.5995,1.4976,0;-3.467,1.995,0;-3.47,2.995,0;1.735,2.0001,0;0,3.0104,0;-4.3316,1.4925,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7365,2.5001,0;-2.5981,.9976,0;1.7365,2.5001,0;-.433,3.2604,0;-4.7653,1.7412,0;
Duplicates	ChEBI32356;ChEBI48681
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32356.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32356.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32356.sdf