CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189728 (103874)

Formula C₇H₆O₄

MW 154.12

InChIKey BTQAJGSMXCDDAJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 4

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 -0.69

logP 0.6159

PSA 77.76

MR 37.8985

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.96626

PM7_Total_Energy_ev -2122.02933

PM7_Electronic_Energy_ev -9651.82727

PM7_Dipole_Debye 3.41913

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.836

PM7_LUMO_Energy_ev -0.767

PM7_COSMO_Area_square_ang 166.87

PM7_COSMO_Volue_cubic_ang 164.08

PM7_Electron_Affinity_ev 0.767

PM7_Ionization_Energy_ev 9.836

PM7_Energy_Gap_ev 9.069

PM7_Global_Hardness_ev 4.5345

PM7_Global_Softness_ev 0.22053148086889404

PM7_Chemical_Potential_ev -5.3015

PM7_Electronigativity_ev 5.3015

PM7_Back_Donation_Energy_ev -1.133625

PM7_Electrophilicity_ev 3.0991181221744406

OPENEYE_Name 2,4,6-trihydroxybenzaldehyde

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

Canonical_SMILES O=Cc1c(O)cc(cc1O)O

InChI 1/C7H6O4/c8-3-5-6(10)1-4(9)2-7(5)11/h1-3,9-11H

InChI_3D 1S/C7H6O4/c8-3-5-6(10)1-4(9)2-7(5)11/h1-3,9-11H

AuxInfo 1/0/N:1,2,7,4,3,5,6,8,9,10,11/E:(1,2)(6,7)(10,11)/rA:17nCCCCCCCOOOOHHHHHH/rB:;;d1s2;s1d3;d2s3;s3;d7;s4;s5;s6;s1;s2;s7;s9;s10;s11;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;1.735,2.0001,0;2.5995,1.4976,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.7365,2.5001,0;-1.7321,-.5038,0;2.1662,.2456,0;-.433,3.2604,0;

Duplicates ChEBI189728

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189728.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189728.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189728.sdf

Formula	C₇H₆O₄
MW	154.12
InChIKey	BTQAJGSMXCDDAJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	4
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	-0.69
logP	0.6159
PSA	77.76
MR	37.8985
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.96626
PM7_Total_Energy_ev	-2122.02933
PM7_Electronic_Energy_ev	-9651.82727
PM7_Dipole_Debye	3.41913
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.836
PM7_LUMO_Energy_ev	-0.767
PM7_COSMO_Area_square_ang	166.87
PM7_COSMO_Volue_cubic_ang	164.08
PM7_Electron_Affinity_ev	0.767
PM7_Ionization_Energy_ev	9.836
PM7_Energy_Gap_ev	9.069
PM7_Global_Hardness_ev	4.5345
PM7_Global_Softness_ev	0.22053148086889404
PM7_Chemical_Potential_ev	-5.3015
PM7_Electronigativity_ev	5.3015
PM7_Back_Donation_Energy_ev	-1.133625
PM7_Electrophilicity_ev	3.0991181221744406
OPENEYE_Name	2,4,6-trihydroxybenzaldehyde
SMILES	c1c(cc(c(c1O)C=O)O)O
Canonical_SMILES	O=Cc1c(O)cc(cc1O)O
InChI	1/C7H6O4/c8-3-5-6(10)1-4(9)2-7(5)11/h1-3,9-11H
InChI_3D	1S/C7H6O4/c8-3-5-6(10)1-4(9)2-7(5)11/h1-3,9-11H
AuxInfo	1/0/N:1,2,7,4,3,5,6,8,9,10,11/E:(1,2)(6,7)(10,11)/rA:17nCCCCCCCOOOOHHHHHH/rB:;;d1s2;s1d3;d2s3;s3;d7;s4;s5;s6;s1;s2;s7;s9;s10;s11;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;1.735,2.0001,0;2.5995,1.4976,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.7365,2.5001,0;-1.7321,-.5038,0;2.1662,.2456,0;-.433,3.2604,0;
Duplicates	ChEBI189728
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189728.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189728.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189728.sdf