CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178623 (94731)

Formula C₉H₁₀O

MW 134.18

InChIKey CIXAYNMKFFQEFU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 2

Unbranched_Chain 3

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 2.01

logP 1.7364

PSA 17.07

MR 41.381

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.54047

PM7_Total_Energy_ev -1535.46168

PM7_Electronic_Energy_ev -7549.54372

PM7_Dipole_Debye 2.69205

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.209

PM7_LUMO_Energy_ev 0.299

PM7_COSMO_Area_square_ang 180.43

PM7_COSMO_Volue_cubic_ang 179.72

PM7_Electron_Affinity_ev -0.299

PM7_Ionization_Energy_ev 9.209

PM7_Energy_Gap_ev 9.508

PM7_Global_Hardness_ev 4.754

PM7_Global_Softness_ev 0.2103491796381994

PM7_Chemical_Potential_ev -4.455

PM7_Electronigativity_ev 4.455

PM7_Back_Donation_Energy_ev -1.1885

PM7_Electrophilicity_ev 2.0874027135044173

OPENEYE_Name 2-(p-tolyl)acetaldehyde

SMILES c1cc(ccc1C)CC=O

Canonical_SMILES O=CCc1ccc(cc1)C

InChI 1/C9H10O/c1-8-2-4-9(5-3-8)6-7-10/h2-5,7H,6H2,1H3

InChI_3D 1S/C9H10O/c1-8-2-4-9(5-3-8)6-7-10/h2-5,7H,6H2,1H3

AuxInfo 1/0/N:8,1,2,3,4,9,7,5,6,10/E:(2,3)(4,5)/rA:20nCCCCCCCCCOHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s6s7;d7;s1;s2;s3;s4;s7;s8;s8;s8;s9;s9;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,4.0104,0;0,-1,0;0,3.0104,0;.866,4.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,4.2604,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-.5,3.0104,0;.5,3.0104,0;

Duplicates ChEBI178623

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178623.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178623.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178623.sdf

Formula	C₉H₁₀O
MW	134.18
InChIKey	CIXAYNMKFFQEFU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	2
Unbranched_Chain	3
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	2.01
logP	1.7364
PSA	17.07
MR	41.381
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.54047
PM7_Total_Energy_ev	-1535.46168
PM7_Electronic_Energy_ev	-7549.54372
PM7_Dipole_Debye	2.69205
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.209
PM7_LUMO_Energy_ev	0.299
PM7_COSMO_Area_square_ang	180.43
PM7_COSMO_Volue_cubic_ang	179.72
PM7_Electron_Affinity_ev	-0.299
PM7_Ionization_Energy_ev	9.209
PM7_Energy_Gap_ev	9.508
PM7_Global_Hardness_ev	4.754
PM7_Global_Softness_ev	0.2103491796381994
PM7_Chemical_Potential_ev	-4.455
PM7_Electronigativity_ev	4.455
PM7_Back_Donation_Energy_ev	-1.1885
PM7_Electrophilicity_ev	2.0874027135044173
OPENEYE_Name	2-(p-tolyl)acetaldehyde
SMILES	c1cc(ccc1C)CC=O
Canonical_SMILES	O=CCc1ccc(cc1)C
InChI	1/C9H10O/c1-8-2-4-9(5-3-8)6-7-10/h2-5,7H,6H2,1H3
InChI_3D	1S/C9H10O/c1-8-2-4-9(5-3-8)6-7-10/h2-5,7H,6H2,1H3
AuxInfo	1/0/N:8,1,2,3,4,9,7,5,6,10/E:(2,3)(4,5)/rA:20nCCCCCCCCCOHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s6s7;d7;s1;s2;s3;s4;s7;s8;s8;s8;s9;s9;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,4.0104,0;0,-1,0;0,3.0104,0;.866,4.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,4.2604,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-.5,3.0104,0;.5,3.0104,0;
Duplicates	ChEBI178623
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178623.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178623.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178623.sdf