CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50204 (14353)

Formula C₇H₆O₃

MW 138.12

InChIKey HAQLHRYUDBKTJG-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 -0.15

logP 0.9103

PSA 57.53

MR 35.8755

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.21746

PM7_Total_Energy_ev -1826.22951

PM7_Electronic_Energy_ev -7917.70648

PM7_Dipole_Debye 1.95705

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.588

PM7_LUMO_Energy_ev -1.04

PM7_COSMO_Area_square_ang 161.98

PM7_COSMO_Volue_cubic_ang 157.22

PM7_Electron_Affinity_ev 1.04

PM7_Ionization_Energy_ev 9.588

PM7_Energy_Gap_ev 8.548

PM7_Global_Hardness_ev 4.274

PM7_Global_Softness_ev 0.2339728591483388

PM7_Chemical_Potential_ev -5.314

PM7_Electronigativity_ev 5.314

PM7_Back_Donation_Energy_ev -1.0685

PM7_Electrophilicity_ev 3.3035325222274214

OPENEYE_Name 3,5-dihydroxybenzaldehyde

SMILES c1c(cc(cc1O)O)C=O

Canonical_SMILES O=Cc1cc(O)cc(c1)O

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

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

AuxInfo 1/0/N:1,2,3,7,4,5,6,8,9,10/E:(1,2)(6,7)(9,10)/rA:16nCCCCCCCOOOHHHHHH/rB:;;d1s2;s1d3;d2s3;s4;d7;s5;s6;s1;s2;s3;s7;s9;s10;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-1.7328,-.0038,0;-2.5995,.495,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7321,-.5038,0;2.1662,.2456,0;-.433,3.2604,0;

Duplicates ChEBI50204

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50204.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50204.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50204.sdf

Formula	C₇H₆O₃
MW	138.12
InChIKey	HAQLHRYUDBKTJG-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	-0.15
logP	0.9103
PSA	57.53
MR	35.8755
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.21746
PM7_Total_Energy_ev	-1826.22951
PM7_Electronic_Energy_ev	-7917.70648
PM7_Dipole_Debye	1.95705
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.588
PM7_LUMO_Energy_ev	-1.04
PM7_COSMO_Area_square_ang	161.98
PM7_COSMO_Volue_cubic_ang	157.22
PM7_Electron_Affinity_ev	1.04
PM7_Ionization_Energy_ev	9.588
PM7_Energy_Gap_ev	8.548
PM7_Global_Hardness_ev	4.274
PM7_Global_Softness_ev	0.2339728591483388
PM7_Chemical_Potential_ev	-5.314
PM7_Electronigativity_ev	5.314
PM7_Back_Donation_Energy_ev	-1.0685
PM7_Electrophilicity_ev	3.3035325222274214
OPENEYE_Name	3,5-dihydroxybenzaldehyde
SMILES	c1c(cc(cc1O)O)C=O
Canonical_SMILES	O=Cc1cc(O)cc(c1)O
InChI	1/C7H6O3/c8-4-5-1-6(9)3-7(10)2-5/h1-4,9-10H
InChI_3D	1S/C7H6O3/c8-4-5-1-6(9)3-7(10)2-5/h1-4,9-10H
AuxInfo	1/0/N:1,2,3,7,4,5,6,8,9,10/E:(1,2)(6,7)(9,10)/rA:16nCCCCCCCOOOHHHHHH/rB:;;d1s2;s1d3;d2s3;s4;d7;s5;s6;s1;s2;s3;s7;s9;s10;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-1.7328,-.0038,0;-2.5995,.495,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7321,-.5038,0;2.1662,.2456,0;-.433,3.2604,0;
Duplicates	ChEBI50204
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50204.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50204.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50204.sdf