CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190392 (104450)

Formula C₈H₈O₂

MW 136.15

InChIKey BAKYASSDAXQKKY-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 1.04

logP 1.5131

PSA 37.3

MR 38.8185

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.36784

PM7_Total_Energy_ev -1680.9525

PM7_Electronic_Energy_ev -7777.32384

PM7_Dipole_Debye 3.77937

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.471

PM7_LUMO_Energy_ev -0.628

PM7_COSMO_Area_square_ang 170.19

PM7_COSMO_Volue_cubic_ang 166.79

PM7_Electron_Affinity_ev 0.628

PM7_Ionization_Energy_ev 9.471

PM7_Energy_Gap_ev 8.843

PM7_Global_Hardness_ev 4.4215

PM7_Global_Softness_ev 0.22616759018432658

PM7_Chemical_Potential_ev -5.0495

PM7_Electronigativity_ev 5.0495

PM7_Back_Donation_Energy_ev -1.105375

PM7_Electrophilicity_ev 2.8833484394436275

OPENEYE_Name 4-hydroxy-3-methyl-benzaldehyde

SMILES c1cc(c(cc1C=O)C)O

Canonical_SMILES O=Cc1ccc(c(c1)C)O

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

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

AuxInfo 1/0/N:8,1,2,3,7,5,4,6,9,10/rA:18nCCCCCCCCOOHHHHHHHH/rB:d1;;s1d3;s3;s2d5;s4;s5;d7;s6;s1;s2;s3;s7;s8;s8;s8;s10;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;0,-1,0;1.735,2.0001,0;-.866,-1.5,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;.433,-1.25,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-.433,3.2604,0;

Duplicates ChEBI190392

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190392.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190392.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190392.sdf

Formula	C₈H₈O₂
MW	136.15
InChIKey	BAKYASSDAXQKKY-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	1.04
logP	1.5131
PSA	37.3
MR	38.8185
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.36784
PM7_Total_Energy_ev	-1680.9525
PM7_Electronic_Energy_ev	-7777.32384
PM7_Dipole_Debye	3.77937
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.471
PM7_LUMO_Energy_ev	-0.628
PM7_COSMO_Area_square_ang	170.19
PM7_COSMO_Volue_cubic_ang	166.79
PM7_Electron_Affinity_ev	0.628
PM7_Ionization_Energy_ev	9.471
PM7_Energy_Gap_ev	8.843
PM7_Global_Hardness_ev	4.4215
PM7_Global_Softness_ev	0.22616759018432658
PM7_Chemical_Potential_ev	-5.0495
PM7_Electronigativity_ev	5.0495
PM7_Back_Donation_Energy_ev	-1.105375
PM7_Electrophilicity_ev	2.8833484394436275
OPENEYE_Name	4-hydroxy-3-methyl-benzaldehyde
SMILES	c1cc(c(cc1C=O)C)O
Canonical_SMILES	O=Cc1ccc(c(c1)C)O
InChI	1/C8H8O2/c1-6-4-7(5-9)2-3-8(6)10/h2-5,10H,1H3
InChI_3D	1S/C8H8O2/c1-6-4-7(5-9)2-3-8(6)10/h2-5,10H,1H3
AuxInfo	1/0/N:8,1,2,3,7,5,4,6,9,10/rA:18nCCCCCCCCOOHHHHHHHH/rB:d1;;s1d3;s3;s2d5;s4;s5;d7;s6;s1;s2;s3;s7;s8;s8;s8;s10;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;0,-1,0;1.735,2.0001,0;-.866,-1.5,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;.433,-1.25,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-.433,3.2604,0;
Duplicates	ChEBI190392
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190392.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190392.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190392.sdf