CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34334 (10870)

Formula C₈H₆O₄

MW 166.13

InChIKey YOEUNKPREOJHBW-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.09

logP 0.9029

PSA 74.6

MR 40.8118

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.31258

PM7_Total_Energy_ev -2244.8213

PM7_Electronic_Energy_ev -10601.5171

PM7_Dipole_Debye 4.0415

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.059

PM7_LUMO_Energy_ev -1.318

PM7_COSMO_Area_square_ang 178.84

PM7_COSMO_Volue_cubic_ang 178.42

PM7_Electron_Affinity_ev 1.318

PM7_Ionization_Energy_ev 10.059

PM7_Energy_Gap_ev 8.741

PM7_Global_Hardness_ev 4.3705

PM7_Global_Softness_ev 0.22880677268047134

PM7_Chemical_Potential_ev -5.6885

PM7_Electronigativity_ev 5.6885

PM7_Back_Donation_Energy_ev -1.092625

PM7_Electrophilicity_ev 3.7019828680928955

OPENEYE_Name 3-formyl-2-hydroxy-benzoic acid

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

Canonical_SMILES O=Cc1cccc(c1O)C(=O)O

InChI 1/C8H6O4/c9-4-5-2-1-3-6(7(5)10)8(11)12/h1-4,10H,(H,11,12)/f/h11H

InChI_3D 1S/C8H6O4/c9-4-5-2-1-3-6(7(5)10)8(11)12/h1-4,10H,(H,11,12)

AuxInfo 1/1/N:1,2,3,7,4,5,6,8,9,11,10,12/E:(11,12)/F:1,2,3,7,4,5,6,8,9,11,12,10/rA:18nCCCCCCCCOOOOHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;s5;d7;d8;s6;s8;s1;s2;s3;s7;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.735,2.0001,0;1.735,2.0001,0;-1.7379,3.0001,0;2.5995,1.4976,0;0,3.0104,0;1.7379,3.0001,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.1673,1.7489,0;-.433,3.2604,0;2.1717,3.2489,0;

Duplicates ChEBI34334

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34334.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34334.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34334.sdf

Formula	C₈H₆O₄
MW	166.13
InChIKey	YOEUNKPREOJHBW-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.09
logP	0.9029
PSA	74.6
MR	40.8118
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.31258
PM7_Total_Energy_ev	-2244.8213
PM7_Electronic_Energy_ev	-10601.5171
PM7_Dipole_Debye	4.0415
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.059
PM7_LUMO_Energy_ev	-1.318
PM7_COSMO_Area_square_ang	178.84
PM7_COSMO_Volue_cubic_ang	178.42
PM7_Electron_Affinity_ev	1.318
PM7_Ionization_Energy_ev	10.059
PM7_Energy_Gap_ev	8.741
PM7_Global_Hardness_ev	4.3705
PM7_Global_Softness_ev	0.22880677268047134
PM7_Chemical_Potential_ev	-5.6885
PM7_Electronigativity_ev	5.6885
PM7_Back_Donation_Energy_ev	-1.092625
PM7_Electrophilicity_ev	3.7019828680928955
OPENEYE_Name	3-formyl-2-hydroxy-benzoic acid
SMILES	c1cc(c(c(c1)C(=O)O)O)C=O
Canonical_SMILES	O=Cc1cccc(c1O)C(=O)O
InChI	1/C8H6O4/c9-4-5-2-1-3-6(7(5)10)8(11)12/h1-4,10H,(H,11,12)/f/h11H
InChI_3D	1S/C8H6O4/c9-4-5-2-1-3-6(7(5)10)8(11)12/h1-4,10H,(H,11,12)
AuxInfo	1/1/N:1,2,3,7,4,5,6,8,9,11,10,12/E:(11,12)/F:1,2,3,7,4,5,6,8,9,11,12,10/rA:18nCCCCCCCCOOOOHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;s5;d7;d8;s6;s8;s1;s2;s3;s7;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.735,2.0001,0;1.735,2.0001,0;-1.7379,3.0001,0;2.5995,1.4976,0;0,3.0104,0;1.7379,3.0001,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.1673,1.7489,0;-.433,3.2604,0;2.1717,3.2489,0;
Duplicates	ChEBI34334
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34334.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34334.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34334.sdf