CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28617 (8306)

Formula C₈H₈O

MW 120.15

InChIKey FXLOVSHXALFLKQ-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 -15.76

PM7_Total_Energy_ev -1385.56555

PM7_Electronic_Energy_ev -6278.18129

PM7_Dipole_Debye 3.78122

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.839

PM7_LUMO_Energy_ev -0.624

PM7_COSMO_Area_square_ang 161.5

PM7_COSMO_Volue_cubic_ang 156.5

PM7_Electron_Affinity_ev 0.624

PM7_Ionization_Energy_ev 9.839

PM7_Energy_Gap_ev 9.215

PM7_Global_Hardness_ev 4.6075

PM7_Global_Softness_ev 0.21703743895822028

PM7_Chemical_Potential_ev -5.2315

PM7_Electronigativity_ev 5.2315

PM7_Back_Donation_Energy_ev -1.151875

PM7_Electrophilicity_ev 2.970004584915898

OPENEYE_Name 4-methylbenzaldehyde

SMILES c1cc(ccc1C=O)C

Canonical_SMILES O=Cc1ccc(cc1)C

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

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

AuxInfo 1/0/N:8,3,4,1,2,7,6,5,9/E:(2,3)(4,5)/rA:17nCCCCCCCCOHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;d7;s1;s2;s3;s4;s7;s8;s8;s8;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,3.0104,0;-.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-1.25,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;

Duplicates ChEBI28617

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28617.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28617.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28617.sdf

Formula	C₈H₈O
MW	120.15
InChIKey	FXLOVSHXALFLKQ-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	-15.76
PM7_Total_Energy_ev	-1385.56555
PM7_Electronic_Energy_ev	-6278.18129
PM7_Dipole_Debye	3.78122
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.839
PM7_LUMO_Energy_ev	-0.624
PM7_COSMO_Area_square_ang	161.5
PM7_COSMO_Volue_cubic_ang	156.5
PM7_Electron_Affinity_ev	0.624
PM7_Ionization_Energy_ev	9.839
PM7_Energy_Gap_ev	9.215
PM7_Global_Hardness_ev	4.6075
PM7_Global_Softness_ev	0.21703743895822028
PM7_Chemical_Potential_ev	-5.2315
PM7_Electronigativity_ev	5.2315
PM7_Back_Donation_Energy_ev	-1.151875
PM7_Electrophilicity_ev	2.970004584915898
OPENEYE_Name	4-methylbenzaldehyde
SMILES	c1cc(ccc1C=O)C
Canonical_SMILES	O=Cc1ccc(cc1)C
InChI	1/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3
InChI_3D	1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3
AuxInfo	1/0/N:8,3,4,1,2,7,6,5,9/E:(2,3)(4,5)/rA:17nCCCCCCCCOHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;d7;s1;s2;s3;s4;s7;s8;s8;s8;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,3.0104,0;-.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-1.25,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;
Duplicates	ChEBI28617
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28617.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28617.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28617.sdf