CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03560 (3841)

Formula C₇H₆O₂

MW 122.12

InChIKey RGHHSNMVTDWUBI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.74

logP 1.2047

PSA 37.3

MR 33.8525

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.94573

PM7_Total_Energy_ev -1530.85606

PM7_Electronic_Energy_ev -6447.01101

PM7_Dipole_Debye 4.03945

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.714

PM7_LUMO_Energy_ev -0.693

PM7_COSMO_Area_square_ang 152.39

PM7_COSMO_Volue_cubic_ang 145.22

PM7_Electron_Affinity_ev 0.693

PM7_Ionization_Energy_ev 9.714

PM7_Energy_Gap_ev 9.021

PM7_Global_Hardness_ev 4.5105

PM7_Global_Softness_ev 0.2217049107637734

PM7_Chemical_Potential_ev -5.2035

PM7_Electronigativity_ev 5.2035

PM7_Back_Donation_Energy_ev -1.127625

PM7_Electrophilicity_ev 3.001486780844696

OPENEYE_Name 4-hydroxybenzaldehyde

SMILES c1cc(ccc1C=O)O

Canonical_SMILES O=Cc1ccc(cc1)O

InChI 1/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H

InChI_3D 1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H

AuxInfo 1/0/N:1,2,3,4,7,5,6,8,9/E:(1,2)(3,4)/rA:15nCCCCCCCOOHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;s6;s1;s2;s3;s4;s7;s9;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-.866,-1.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-1.25,0;-.433,3.2604,0;

Duplicates DB03560

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03560.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03560.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03560.sdf

Formula	C₇H₆O₂
MW	122.12
InChIKey	RGHHSNMVTDWUBI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.74
logP	1.2047
PSA	37.3
MR	33.8525
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.94573
PM7_Total_Energy_ev	-1530.85606
PM7_Electronic_Energy_ev	-6447.01101
PM7_Dipole_Debye	4.03945
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.714
PM7_LUMO_Energy_ev	-0.693
PM7_COSMO_Area_square_ang	152.39
PM7_COSMO_Volue_cubic_ang	145.22
PM7_Electron_Affinity_ev	0.693
PM7_Ionization_Energy_ev	9.714
PM7_Energy_Gap_ev	9.021
PM7_Global_Hardness_ev	4.5105
PM7_Global_Softness_ev	0.2217049107637734
PM7_Chemical_Potential_ev	-5.2035
PM7_Electronigativity_ev	5.2035
PM7_Back_Donation_Energy_ev	-1.127625
PM7_Electrophilicity_ev	3.001486780844696
OPENEYE_Name	4-hydroxybenzaldehyde
SMILES	c1cc(ccc1C=O)O
Canonical_SMILES	O=Cc1ccc(cc1)O
InChI	1/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H
InChI_3D	1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H
AuxInfo	1/0/N:1,2,3,4,7,5,6,8,9/E:(1,2)(3,4)/rA:15nCCCCCCCOOHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;s6;s1;s2;s3;s4;s7;s9;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-.866,-1.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-1.25,0;-.433,3.2604,0;
Duplicates	DB03560
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03560.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03560.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03560.sdf