CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183623 (98426)

Formula C₉H₈O₇

MW 228.16

InChIKey BUHDFLPAKVUZRK-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.26

logP -0.2948

PSA 135.29

MR 51.0858

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -259.74153

PM7_Total_Energy_ev -3280.1582

PM7_Electronic_Energy_ev -17819.29193

PM7_Dipole_Debye 2.6066

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.182

PM7_LUMO_Energy_ev -0.695

PM7_COSMO_Area_square_ang 223.65

PM7_COSMO_Volue_cubic_ang 236.53

PM7_Electron_Affinity_ev 0.695

PM7_Ionization_Energy_ev 9.182

PM7_Energy_Gap_ev 8.487

PM7_Global_Hardness_ev 4.2435

PM7_Global_Softness_ev 0.23565453045834805

PM7_Chemical_Potential_ev -4.9385

PM7_Electronigativity_ev 4.9385

PM7_Back_Donation_Energy_ev -1.060875

PM7_Electrophilicity_ev 2.8736635147873217

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

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

Canonical_SMILES O=C(C(=O)O)Cc1cc(O)c(c(c1O)O)O

InChI 1/C9H8O7/c10-4-1-3(2-5(11)9(15)16)6(12)8(14)7(4)13/h1,10,12-14H,2H2,(H,15,16)/f/h15H

InChI_3D 1S/C9H8O7/c10-4-1-3(2-5(11)9(15)16)6(12)8(14)7(4)13/h1,10,12-14H,2H2,(H,15,16)

AuxInfo 1/1/N:1,9,2,3,7,4,5,6,8,12,10,13,14,15,11,16/E:(15,16)/F:1,9,2,3,7,4,5,6,8,12,10,13,14,15,16,11/rA:24nCCCCCCCCCOOOOOOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s2s7;d7;d8;s3;s4;s5;s6;s8;s1;s9;s9;s12;s13;s14;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.5981,-.505,0;-3.4648,-.0063,0;-1.7328,-.0038,0;-2.5966,-1.505,0;-3.4663,.9937,0;1.7328,-.0038,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;-4.3301,-.5075,0;0,-.5,0;-1.4822,-.4364,0;-1.9834,.4289,0;2.1662,.2456,0;-2.1673,1.7489,0;1.7365,2.5001,0;-.433,3.2604,0;-4.7635,-.2582,0;

Duplicates ChEBI183623

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183623.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183623.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183623.sdf

Formula	C₉H₈O₇
MW	228.16
InChIKey	BUHDFLPAKVUZRK-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.26
logP	-0.2948
PSA	135.29
MR	51.0858
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-259.74153
PM7_Total_Energy_ev	-3280.1582
PM7_Electronic_Energy_ev	-17819.29193
PM7_Dipole_Debye	2.6066
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.182
PM7_LUMO_Energy_ev	-0.695
PM7_COSMO_Area_square_ang	223.65
PM7_COSMO_Volue_cubic_ang	236.53
PM7_Electron_Affinity_ev	0.695
PM7_Ionization_Energy_ev	9.182
PM7_Energy_Gap_ev	8.487
PM7_Global_Hardness_ev	4.2435
PM7_Global_Softness_ev	0.23565453045834805
PM7_Chemical_Potential_ev	-4.9385
PM7_Electronigativity_ev	4.9385
PM7_Back_Donation_Energy_ev	-1.060875
PM7_Electrophilicity_ev	2.8736635147873217
OPENEYE_Name	2-oxo-3-(2,3,4,5-tetrahydroxyphenyl)propanoic acid
SMILES	c1c(c(c(c(c1O)O)O)O)CC(=O)C(=O)O
Canonical_SMILES	O=C(C(=O)O)Cc1cc(O)c(c(c1O)O)O
InChI	1/C9H8O7/c10-4-1-3(2-5(11)9(15)16)6(12)8(14)7(4)13/h1,10,12-14H,2H2,(H,15,16)/f/h15H
InChI_3D	1S/C9H8O7/c10-4-1-3(2-5(11)9(15)16)6(12)8(14)7(4)13/h1,10,12-14H,2H2,(H,15,16)
AuxInfo	1/1/N:1,9,2,3,7,4,5,6,8,12,10,13,14,15,11,16/E:(15,16)/F:1,9,2,3,7,4,5,6,8,12,10,13,14,15,16,11/rA:24nCCCCCCCCCOOOOOOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s2s7;d7;d8;s3;s4;s5;s6;s8;s1;s9;s9;s12;s13;s14;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.5981,-.505,0;-3.4648,-.0063,0;-1.7328,-.0038,0;-2.5966,-1.505,0;-3.4663,.9937,0;1.7328,-.0038,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;-4.3301,-.5075,0;0,-.5,0;-1.4822,-.4364,0;-1.9834,.4289,0;2.1662,.2456,0;-2.1673,1.7489,0;1.7365,2.5001,0;-.433,3.2604,0;-4.7635,-.2582,0;
Duplicates	ChEBI183623
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183623.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183623.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183623.sdf