CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28508 (8254)

Formula C₇H₆O₃

MW 138.12

InChIKey CLFRCXCBWIQVRN-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 -97.56437

PM7_Total_Energy_ev -1826.26232

PM7_Electronic_Energy_ev -8035.79842

PM7_Dipole_Debye 3.30063

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.175

PM7_LUMO_Energy_ev -1.187

PM7_COSMO_Area_square_ang 158.09

PM7_COSMO_Volue_cubic_ang 154.19

PM7_Electron_Affinity_ev 1.187

PM7_Ionization_Energy_ev 9.175

PM7_Energy_Gap_ev 7.988

PM7_Global_Hardness_ev 3.994

PM7_Global_Softness_ev 0.25037556334501754

PM7_Chemical_Potential_ev -5.181

PM7_Electronigativity_ev 5.181

PM7_Back_Donation_Energy_ev -0.9985

PM7_Electrophilicity_ev 3.360385703555333

OPENEYE_Name 2,5-dihydroxybenzaldehyde

SMILES c1cc(c(cc1O)C=O)O

Canonical_SMILES O=Cc1cc(O)ccc1O

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

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

AuxInfo 1/0/N:1,2,3,7,4,5,6,8,9,10/rA:16nCCCCCCCOOOHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;d7;s5;s6;s1;s2;s3;s7;s9;s10;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;1.735,2.0001,0;2.5995,1.4976,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.7365,2.5001,0;.433,-1.25,0;-.433,3.2604,0;

Duplicates ChEBI28508

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28508.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28508.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28508.sdf

Formula	C₇H₆O₃
MW	138.12
InChIKey	CLFRCXCBWIQVRN-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	-97.56437
PM7_Total_Energy_ev	-1826.26232
PM7_Electronic_Energy_ev	-8035.79842
PM7_Dipole_Debye	3.30063
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.175
PM7_LUMO_Energy_ev	-1.187
PM7_COSMO_Area_square_ang	158.09
PM7_COSMO_Volue_cubic_ang	154.19
PM7_Electron_Affinity_ev	1.187
PM7_Ionization_Energy_ev	9.175
PM7_Energy_Gap_ev	7.988
PM7_Global_Hardness_ev	3.994
PM7_Global_Softness_ev	0.25037556334501754
PM7_Chemical_Potential_ev	-5.181
PM7_Electronigativity_ev	5.181
PM7_Back_Donation_Energy_ev	-0.9985
PM7_Electrophilicity_ev	3.360385703555333
OPENEYE_Name	2,5-dihydroxybenzaldehyde
SMILES	c1cc(c(cc1O)C=O)O
Canonical_SMILES	O=Cc1cc(O)ccc1O
InChI	1/C7H6O3/c8-4-5-3-6(9)1-2-7(5)10/h1-4,9-10H
InChI_3D	1S/C7H6O3/c8-4-5-3-6(9)1-2-7(5)10/h1-4,9-10H
AuxInfo	1/0/N:1,2,3,7,4,5,6,8,9,10/rA:16nCCCCCCCOOOHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;d7;s5;s6;s1;s2;s3;s7;s9;s10;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;1.735,2.0001,0;2.5995,1.4976,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.7365,2.5001,0;.433,-1.25,0;-.433,3.2604,0;
Duplicates	ChEBI28508
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28508.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28508.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28508.sdf