CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50198 (14352)

Formula C₇H₆O₃

MW 138.12

InChIKey IUNJCFABHJZSKB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.19

logP 0.9103

PSA 57.53

MR 35.8755

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.69656

PM7_Total_Energy_ev -1826.48466

PM7_Electronic_Energy_ev -8033.73105

PM7_Dipole_Debye 2.32691

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.684

PM7_LUMO_Energy_ev -0.896

PM7_COSMO_Area_square_ang 158.56

PM7_COSMO_Volue_cubic_ang 154.09

PM7_Electron_Affinity_ev 0.896

PM7_Ionization_Energy_ev 9.684

PM7_Energy_Gap_ev 8.788

PM7_Global_Hardness_ev 4.394

PM7_Global_Softness_ev 0.2275830678197542

PM7_Chemical_Potential_ev -5.29

PM7_Electronigativity_ev 5.29

PM7_Back_Donation_Energy_ev -1.0985

PM7_Electrophilicity_ev 3.184353664087392

OPENEYE_Name 2,4-dihydroxybenzaldehyde

SMILES c1cc(cc(c1C=O)O)O

Canonical_SMILES O=Cc1ccc(cc1O)O

InChI 1/C7H6O3/c8-4-5-1-2-6(9)3-7(5)10/h1-4,9-10H

InChI_3D 1S/C7H6O3/c8-4-5-1-2-6(9)3-7(5)10/h1-4,9-10H

AuxInfo 1/0/N:1,2,3,7,4,5,6,8,9,10/rA:16nCCCCCCCOOOHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;d7;s5;s6;s1;s2;s3;s7;s9;s10;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;-1.7379,3.0001,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-2.1673,1.7489,0;2.1662,.2456,0;-.433,3.2604,0;

Duplicates ChEBI50198

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50198.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50198.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50198.sdf

Formula	C₇H₆O₃
MW	138.12
InChIKey	IUNJCFABHJZSKB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.19
logP	0.9103
PSA	57.53
MR	35.8755
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.69656
PM7_Total_Energy_ev	-1826.48466
PM7_Electronic_Energy_ev	-8033.73105
PM7_Dipole_Debye	2.32691
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.684
PM7_LUMO_Energy_ev	-0.896
PM7_COSMO_Area_square_ang	158.56
PM7_COSMO_Volue_cubic_ang	154.09
PM7_Electron_Affinity_ev	0.896
PM7_Ionization_Energy_ev	9.684
PM7_Energy_Gap_ev	8.788
PM7_Global_Hardness_ev	4.394
PM7_Global_Softness_ev	0.2275830678197542
PM7_Chemical_Potential_ev	-5.29
PM7_Electronigativity_ev	5.29
PM7_Back_Donation_Energy_ev	-1.0985
PM7_Electrophilicity_ev	3.184353664087392
OPENEYE_Name	2,4-dihydroxybenzaldehyde
SMILES	c1cc(cc(c1C=O)O)O
Canonical_SMILES	O=Cc1ccc(cc1O)O
InChI	1/C7H6O3/c8-4-5-1-2-6(9)3-7(5)10/h1-4,9-10H
InChI_3D	1S/C7H6O3/c8-4-5-1-2-6(9)3-7(5)10/h1-4,9-10H
AuxInfo	1/0/N:1,2,3,7,4,5,6,8,9,10/rA:16nCCCCCCCOOOHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;d7;s5;s6;s1;s2;s3;s7;s9;s10;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;-1.7379,3.0001,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-2.1673,1.7489,0;2.1662,.2456,0;-.433,3.2604,0;
Duplicates	ChEBI50198
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50198.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50198.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50198.sdf