CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16008 (5335)

Formula C₇H₆O₂

MW 122.12

InChIKey SMQUZDBALVYZAC-UHFFFAOYNA-N

Entry_Date 2023-11-01

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 1.08

logP 1.2047

PSA 37.3

MR 33.8525

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.9713

PM7_Total_Energy_ev -1530.95847

PM7_Electronic_Energy_ev -6607.75071

PM7_Dipole_Debye 3.49028

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.577

PM7_LUMO_Energy_ev -0.959

PM7_COSMO_Area_square_ang 148.92

PM7_COSMO_Volue_cubic_ang 143.11

PM7_Electron_Affinity_ev 0.959

PM7_Ionization_Energy_ev 9.577

PM7_Energy_Gap_ev 8.618

PM7_Global_Hardness_ev 4.309

PM7_Global_Softness_ev 0.23207240659085634

PM7_Chemical_Potential_ev -5.268

PM7_Electronigativity_ev 5.268

PM7_Back_Donation_Energy_ev -1.07725

PM7_Electrophilicity_ev 3.220216291482943

OPENEYE_Name 2-hydroxybenzaldehyde

SMILES c1ccc(c(c1)C=O)O

Canonical_SMILES O=Cc1ccccc1O

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

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

AuxInfo 1/0/N:1,2,3,4,7,5,6,8,9/rA:15nCCCCCCCOOHHHHHH/rB:d1;s1;s2;d3;d4s5;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;1.735,2.0001,0;2.5995,1.4976,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.7365,2.5001,0;-.433,3.2604,0;

Duplicates ChEBI16008

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16008.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16008.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16008.sdf

Formula	C₇H₆O₂
MW	122.12
InChIKey	SMQUZDBALVYZAC-UHFFFAOYNA-N
Entry_Date	2023-11-01
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	1.08
logP	1.2047
PSA	37.3
MR	33.8525
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.9713
PM7_Total_Energy_ev	-1530.95847
PM7_Electronic_Energy_ev	-6607.75071
PM7_Dipole_Debye	3.49028
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.577
PM7_LUMO_Energy_ev	-0.959
PM7_COSMO_Area_square_ang	148.92
PM7_COSMO_Volue_cubic_ang	143.11
PM7_Electron_Affinity_ev	0.959
PM7_Ionization_Energy_ev	9.577
PM7_Energy_Gap_ev	8.618
PM7_Global_Hardness_ev	4.309
PM7_Global_Softness_ev	0.23207240659085634
PM7_Chemical_Potential_ev	-5.268
PM7_Electronigativity_ev	5.268
PM7_Back_Donation_Energy_ev	-1.07725
PM7_Electrophilicity_ev	3.220216291482943
OPENEYE_Name	2-hydroxybenzaldehyde
SMILES	c1ccc(c(c1)C=O)O
Canonical_SMILES	O=Cc1ccccc1O
InChI	1/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H
InChI_3D	1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H
AuxInfo	1/0/N:1,2,3,4,7,5,6,8,9/rA:15nCCCCCCCOOHHHHHH/rB:d1;s1;s2;d3;d4s5;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;1.735,2.0001,0;2.5995,1.4976,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.7365,2.5001,0;-.433,3.2604,0;
Duplicates	ChEBI16008
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16008.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16008.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16008.sdf