CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28476 (8237)

Formula C₈H₈O

MW 120.15

InChIKey OVWYEQOVUDKZNU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.92

logP 1.8075

PSA 17.07

MR 36.7955

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.19245

PM7_Total_Energy_ev -1385.53949

PM7_Electronic_Energy_ev -6292.51954

PM7_Dipole_Debye 3.74416

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.789

PM7_LUMO_Energy_ev -0.689

PM7_COSMO_Area_square_ang 161.65

PM7_COSMO_Volue_cubic_ang 156.01

PM7_Electron_Affinity_ev 0.689

PM7_Ionization_Energy_ev 9.789

PM7_Energy_Gap_ev 9.1

PM7_Global_Hardness_ev 4.55

PM7_Global_Softness_ev 0.21978021978021978

PM7_Chemical_Potential_ev -5.239

PM7_Electronigativity_ev 5.239

PM7_Back_Donation_Energy_ev -1.1375

PM7_Electrophilicity_ev 3.016167142857143

OPENEYE_Name 3-methylbenzaldehyde

SMILES c1cc(cc(c1)C)C=O

Canonical_SMILES O=Cc1cccc(c1)C

InChI 1/C8H8O/c1-7-3-2-4-8(5-7)6-9/h2-6H,1H3

InChI_3D 1S/C8H8O/c1-7-3-2-4-8(5-7)6-9/h2-6H,1H3

AuxInfo 1/0/N:8,1,3,2,4,7,6,5,9/rA:17nCCCCCCCCOHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;s6;d7;s1;s2;s3;s4;s7;s8;s8;s8;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;0,3.0104,0;1.7313,-1.0038,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1662,.2456,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;

Duplicates ChEBI28476

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28476.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28476.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28476.sdf

Formula	C₈H₈O
MW	120.15
InChIKey	OVWYEQOVUDKZNU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.92
logP	1.8075
PSA	17.07
MR	36.7955
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.19245
PM7_Total_Energy_ev	-1385.53949
PM7_Electronic_Energy_ev	-6292.51954
PM7_Dipole_Debye	3.74416
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.789
PM7_LUMO_Energy_ev	-0.689
PM7_COSMO_Area_square_ang	161.65
PM7_COSMO_Volue_cubic_ang	156.01
PM7_Electron_Affinity_ev	0.689
PM7_Ionization_Energy_ev	9.789
PM7_Energy_Gap_ev	9.1
PM7_Global_Hardness_ev	4.55
PM7_Global_Softness_ev	0.21978021978021978
PM7_Chemical_Potential_ev	-5.239
PM7_Electronigativity_ev	5.239
PM7_Back_Donation_Energy_ev	-1.1375
PM7_Electrophilicity_ev	3.016167142857143
OPENEYE_Name	3-methylbenzaldehyde
SMILES	c1cc(cc(c1)C)C=O
Canonical_SMILES	O=Cc1cccc(c1)C
InChI	1/C8H8O/c1-7-3-2-4-8(5-7)6-9/h2-6H,1H3
InChI_3D	1S/C8H8O/c1-7-3-2-4-8(5-7)6-9/h2-6H,1H3
AuxInfo	1/0/N:8,1,3,2,4,7,6,5,9/rA:17nCCCCCCCCOHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;s6;d7;s1;s2;s3;s4;s7;s8;s8;s8;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;0,3.0104,0;1.7313,-1.0038,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1662,.2456,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;
Duplicates	ChEBI28476
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28476.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28476.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28476.sdf