CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190906 (104789)

Formula C₉H₈O₆

MW 212.16

InChIKey NDUHWAKMXZOUFX-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.6

logP -0.0004

PSA 115.06

MR 49.0628

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -215.18631

PM7_Total_Energy_ev -2984.774

PM7_Electronic_Energy_ev -15360.86727

PM7_Dipole_Debye 3.28884

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.013

PM7_LUMO_Energy_ev -1.027

PM7_COSMO_Area_square_ang 221.31

PM7_COSMO_Volue_cubic_ang 225.82

PM7_Electron_Affinity_ev 1.027

PM7_Ionization_Energy_ev 9.013

PM7_Energy_Gap_ev 7.986

PM7_Global_Hardness_ev 3.993

PM7_Global_Softness_ev 0.25043826696719257

PM7_Chemical_Potential_ev -5.02

PM7_Electronigativity_ev 5.02

PM7_Back_Donation_Energy_ev -0.99825

PM7_Electrophilicity_ev 3.15557225144002

OPENEYE_Name 2-oxo-3-(3,4,5-trihydroxyphenyl)propanoic acid

SMILES c1c(cc(c(c1O)O)O)CC(=O)C(=O)O

Canonical_SMILES OC(=O)C(=O)Cc1cc(O)c(c(c1)O)O

InChI 1/C9H8O6/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,10-11,13H,3H2,(H,14,15)/f/h14H

InChI_3D 1S/C9H8O6/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,10-11,13H,3H2,(H,14,15)

AuxInfo 1/1/N:1,2,9,3,4,5,7,6,8,12,13,10,14,11,15/E:(1,2)(5,6)(10,11)(14,15)/F:1,2,9,3,4,5,7,6,8,12,13,10,14,15,11/E:(1,2)(5,6)(10,11)/rA:23nCCCCCCCCCOOOOOOHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;s7;s3s7;d7;d8;s4;s5;s6;s8;s1;s2;s9;s9;s12;s13;s14;s15;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-2,0;-.866,-2.5,0;0,-1,0;.866,-2.5,0;-1.7321,-2,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;-.866,-3.5,0;-1.3001,.2469,0;1.3001,.2469,0;.5,-1,0;-.5,-1,0;-2.1673,1.7489,0;1.7365,2.5001,0;-.433,3.2604,0;-1.299,-3.75,0;

Duplicates ChEBI190906

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190906.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190906.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190906.sdf

Formula	C₉H₈O₆
MW	212.16
InChIKey	NDUHWAKMXZOUFX-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.6
logP	-0.0004
PSA	115.06
MR	49.0628
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-215.18631
PM7_Total_Energy_ev	-2984.774
PM7_Electronic_Energy_ev	-15360.86727
PM7_Dipole_Debye	3.28884
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.013
PM7_LUMO_Energy_ev	-1.027
PM7_COSMO_Area_square_ang	221.31
PM7_COSMO_Volue_cubic_ang	225.82
PM7_Electron_Affinity_ev	1.027
PM7_Ionization_Energy_ev	9.013
PM7_Energy_Gap_ev	7.986
PM7_Global_Hardness_ev	3.993
PM7_Global_Softness_ev	0.25043826696719257
PM7_Chemical_Potential_ev	-5.02
PM7_Electronigativity_ev	5.02
PM7_Back_Donation_Energy_ev	-0.99825
PM7_Electrophilicity_ev	3.15557225144002
OPENEYE_Name	2-oxo-3-(3,4,5-trihydroxyphenyl)propanoic acid
SMILES	c1c(cc(c(c1O)O)O)CC(=O)C(=O)O
Canonical_SMILES	OC(=O)C(=O)Cc1cc(O)c(c(c1)O)O
InChI	1/C9H8O6/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,10-11,13H,3H2,(H,14,15)/f/h14H
InChI_3D	1S/C9H8O6/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,10-11,13H,3H2,(H,14,15)
AuxInfo	1/1/N:1,2,9,3,4,5,7,6,8,12,13,10,14,11,15/E:(1,2)(5,6)(10,11)(14,15)/F:1,2,9,3,4,5,7,6,8,12,13,10,14,15,11/E:(1,2)(5,6)(10,11)/rA:23nCCCCCCCCCOOOOOOHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;s7;s3s7;d7;d8;s4;s5;s6;s8;s1;s2;s9;s9;s12;s13;s14;s15;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-2,0;-.866,-2.5,0;0,-1,0;.866,-2.5,0;-1.7321,-2,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;-.866,-3.5,0;-1.3001,.2469,0;1.3001,.2469,0;.5,-1,0;-.5,-1,0;-2.1673,1.7489,0;1.7365,2.5001,0;-.433,3.2604,0;-1.299,-3.75,0;
Duplicates	ChEBI190906
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190906.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190906.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190906.sdf