CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192931 (106426)

Formula C₁₀H₁₂O

MW 148.2

InChIKey LROJZZICACKNJL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 23

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 2.52

logP 2.4243

PSA 17.07

MR 46.7275

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.423

PM7_Total_Energy_ev -1685.78906

PM7_Electronic_Energy_ev -9010.68018

PM7_Dipole_Debye 3.80125

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.355

PM7_LUMO_Energy_ev -0.468

PM7_COSMO_Area_square_ang 194.94

PM7_COSMO_Volue_cubic_ang 199.36

PM7_Electron_Affinity_ev 0.468

PM7_Ionization_Energy_ev 9.355

PM7_Energy_Gap_ev 8.887

PM7_Global_Hardness_ev 4.4435

PM7_Global_Softness_ev 0.22504782266231574

PM7_Chemical_Potential_ev -4.9115

PM7_Electronigativity_ev 4.9115

PM7_Back_Donation_Energy_ev -1.110875

PM7_Electrophilicity_ev 2.7143954371553956

OPENEYE_Name 2,4,5-trimethylbenzaldehyde

SMILES c1c(c(cc(c1C)C)C)C=O

Canonical_SMILES O=Cc1cc(C)c(cc1C)C

InChI 1/C10H12O/c1-7-4-9(3)10(6-11)5-8(7)2/h4-6H,1-3H3

InChI_3D 1S/C10H12O/c1-7-4-9(3)10(6-11)5-8(7)2/h4-6H,1-3H3

AuxInfo 1/0/N:10,8,9,2,1,7,6,4,5,3,11/rA:23nCCCCCCCCCCOHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;s4;s5;s6;d7;s1;s2;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:-.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;0,-1,0;-1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;-.866,-1.5,0;-1.3001,.2469,0;1.3012,1.7514,0;.433,-1.25,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;

Duplicates ChEBI192931

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192931.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192931.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192931.sdf

Formula	C₁₀H₁₂O
MW	148.2
InChIKey	LROJZZICACKNJL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	23
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	2.52
logP	2.4243
PSA	17.07
MR	46.7275
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.423
PM7_Total_Energy_ev	-1685.78906
PM7_Electronic_Energy_ev	-9010.68018
PM7_Dipole_Debye	3.80125
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.355
PM7_LUMO_Energy_ev	-0.468
PM7_COSMO_Area_square_ang	194.94
PM7_COSMO_Volue_cubic_ang	199.36
PM7_Electron_Affinity_ev	0.468
PM7_Ionization_Energy_ev	9.355
PM7_Energy_Gap_ev	8.887
PM7_Global_Hardness_ev	4.4435
PM7_Global_Softness_ev	0.22504782266231574
PM7_Chemical_Potential_ev	-4.9115
PM7_Electronigativity_ev	4.9115
PM7_Back_Donation_Energy_ev	-1.110875
PM7_Electrophilicity_ev	2.7143954371553956
OPENEYE_Name	2,4,5-trimethylbenzaldehyde
SMILES	c1c(c(cc(c1C)C)C)C=O
Canonical_SMILES	O=Cc1cc(C)c(cc1C)C
InChI	1/C10H12O/c1-7-4-9(3)10(6-11)5-8(7)2/h4-6H,1-3H3
InChI_3D	1S/C10H12O/c1-7-4-9(3)10(6-11)5-8(7)2/h4-6H,1-3H3
AuxInfo	1/0/N:10,8,9,2,1,7,6,4,5,3,11/rA:23nCCCCCCCCCCOHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;s4;s5;s6;d7;s1;s2;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:-.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;0,-1,0;-1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;-.866,-1.5,0;-1.3001,.2469,0;1.3012,1.7514,0;.433,-1.25,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;
Duplicates	ChEBI192931
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192931.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192931.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192931.sdf