CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178982 (95039)

Formula C₈H₈O₂

MW 136.15

InChIKey JODRRPJMQDFCBJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 18

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 1.38

logP 1.5131

PSA 37.3

MR 38.8185

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.40682

PM7_Total_Energy_ev -1681.14597

PM7_Electronic_Energy_ev -7856.51496

PM7_Dipole_Debye 3.92752

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.497

PM7_LUMO_Energy_ev -0.819

PM7_COSMO_Area_square_ang 167.87

PM7_COSMO_Volue_cubic_ang 164.83

PM7_Electron_Affinity_ev 0.819

PM7_Ionization_Energy_ev 9.497

PM7_Energy_Gap_ev 8.678

PM7_Global_Hardness_ev 4.339

PM7_Global_Softness_ev 0.23046784973496198

PM7_Chemical_Potential_ev -5.158

PM7_Electronigativity_ev 5.158

PM7_Back_Donation_Energy_ev -1.08475

PM7_Electrophilicity_ev 3.0657944226780365

OPENEYE_Name 2-hydroxy-4-methyl-benzaldehyde

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

Canonical_SMILES O=Cc1ccc(cc1O)C

InChI 1/C8H8O2/c1-6-2-3-7(5-9)8(10)4-6/h2-5,10H,1H3

InChI_3D 1S/C8H8O2/c1-6-2-3-7(5-9)8(10)4-6/h2-5,10H,1H3

AuxInfo 1/0/N:8,2,1,3,7,5,4,6,9,10/rA:18nCCCCCCCCOOHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;s5;d7;s6;s1;s2;s3;s7;s8;s8;s8;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;1.7328,-.0038,0;-1.7379,3.0001,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-2.1673,1.7489,0;1.9834,.4289,0;2.1654,-.2544,0;1.4822,-.4364,0;-.433,3.2604,0;

Duplicates ChEBI178982

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178982.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178982.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178982.sdf

Formula	C₈H₈O₂
MW	136.15
InChIKey	JODRRPJMQDFCBJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	18
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	1.38
logP	1.5131
PSA	37.3
MR	38.8185
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.40682
PM7_Total_Energy_ev	-1681.14597
PM7_Electronic_Energy_ev	-7856.51496
PM7_Dipole_Debye	3.92752
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.497
PM7_LUMO_Energy_ev	-0.819
PM7_COSMO_Area_square_ang	167.87
PM7_COSMO_Volue_cubic_ang	164.83
PM7_Electron_Affinity_ev	0.819
PM7_Ionization_Energy_ev	9.497
PM7_Energy_Gap_ev	8.678
PM7_Global_Hardness_ev	4.339
PM7_Global_Softness_ev	0.23046784973496198
PM7_Chemical_Potential_ev	-5.158
PM7_Electronigativity_ev	5.158
PM7_Back_Donation_Energy_ev	-1.08475
PM7_Electrophilicity_ev	3.0657944226780365
OPENEYE_Name	2-hydroxy-4-methyl-benzaldehyde
SMILES	c1cc(cc(c1C=O)O)C
Canonical_SMILES	O=Cc1ccc(cc1O)C
InChI	1/C8H8O2/c1-6-2-3-7(5-9)8(10)4-6/h2-5,10H,1H3
InChI_3D	1S/C8H8O2/c1-6-2-3-7(5-9)8(10)4-6/h2-5,10H,1H3
AuxInfo	1/0/N:8,2,1,3,7,5,4,6,9,10/rA:18nCCCCCCCCOOHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;s5;d7;s6;s1;s2;s3;s7;s8;s8;s8;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;1.7328,-.0038,0;-1.7379,3.0001,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-2.1673,1.7489,0;1.9834,.4289,0;2.1654,-.2544,0;1.4822,-.4364,0;-.433,3.2604,0;
Duplicates	ChEBI178982
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178982.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178982.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178982.sdf