CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178624 (94732)

Formula C₉H₁₀O

MW 134.18

InChIKey GISVICWQYMUPJF-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 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 2.22

logP 2.1159

PSA 17.07

MR 41.7615

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.94837

PM7_Total_Energy_ev -1535.69283

PM7_Electronic_Energy_ev -7607.44061

PM7_Dipole_Debye 3.93917

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.678

PM7_LUMO_Energy_ev -0.521

PM7_COSMO_Area_square_ang 178.22

PM7_COSMO_Volue_cubic_ang 177.61

PM7_Electron_Affinity_ev 0.521

PM7_Ionization_Energy_ev 9.678

PM7_Energy_Gap_ev 9.157

PM7_Global_Hardness_ev 4.5785

PM7_Global_Softness_ev 0.21841214371519058

PM7_Chemical_Potential_ev -5.0995

PM7_Electronigativity_ev 5.0995

PM7_Back_Donation_Energy_ev -1.144625

PM7_Electrophilicity_ev 2.8398930053510973

OPENEYE_Name 2,4-dimethylbenzaldehyde

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

Canonical_SMILES O=Cc1ccc(cc1C)C

InChI 1/C9H10O/c1-7-3-4-9(6-10)8(2)5-7/h3-6H,1-2H3

InChI_3D 1S/C9H10O/c1-7-3-4-9(6-10)8(2)5-7/h3-6H,1-2H3

AuxInfo 1/0/N:8,9,2,1,3,7,5,6,4,10/rA:20nCCCCCCCCCOHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;s5;s6;d7;s1;s2;s3;s7;s8;s8;s8;s9;s9;s9;/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;0,3.0104,0;-1.7379,3.0001,0;-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;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;

Duplicates ChEBI178624

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178624.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178624.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178624.sdf

Formula	C₉H₁₀O
MW	134.18
InChIKey	GISVICWQYMUPJF-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	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	2.22
logP	2.1159
PSA	17.07
MR	41.7615
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.94837
PM7_Total_Energy_ev	-1535.69283
PM7_Electronic_Energy_ev	-7607.44061
PM7_Dipole_Debye	3.93917
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.678
PM7_LUMO_Energy_ev	-0.521
PM7_COSMO_Area_square_ang	178.22
PM7_COSMO_Volue_cubic_ang	177.61
PM7_Electron_Affinity_ev	0.521
PM7_Ionization_Energy_ev	9.678
PM7_Energy_Gap_ev	9.157
PM7_Global_Hardness_ev	4.5785
PM7_Global_Softness_ev	0.21841214371519058
PM7_Chemical_Potential_ev	-5.0995
PM7_Electronigativity_ev	5.0995
PM7_Back_Donation_Energy_ev	-1.144625
PM7_Electrophilicity_ev	2.8398930053510973
OPENEYE_Name	2,4-dimethylbenzaldehyde
SMILES	c1cc(cc(c1C=O)C)C
Canonical_SMILES	O=Cc1ccc(cc1C)C
InChI	1/C9H10O/c1-7-3-4-9(6-10)8(2)5-7/h3-6H,1-2H3
InChI_3D	1S/C9H10O/c1-7-3-4-9(6-10)8(2)5-7/h3-6H,1-2H3
AuxInfo	1/0/N:8,9,2,1,3,7,5,6,4,10/rA:20nCCCCCCCCCOHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;s5;s6;d7;s1;s2;s3;s7;s8;s8;s8;s9;s9;s9;/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;0,3.0104,0;-1.7379,3.0001,0;-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;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;
Duplicates	ChEBI178624
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178624.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178624.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178624.sdf