CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178621 (94730)

Formula C₉H₁₀O

MW 134.18

InChIKey FSPSELPMWGWDRY-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 1

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 2.12

logP 2.1976

PSA 17.07

MR 41.6025

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.39345

PM7_Total_Energy_ev -1535.84682

PM7_Electronic_Energy_ev -7602.01004

PM7_Dipole_Debye 3.01927

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.729

PM7_LUMO_Energy_ev -0.541

PM7_COSMO_Area_square_ang 179.14

PM7_COSMO_Volue_cubic_ang 177.03

PM7_Electron_Affinity_ev 0.541

PM7_Ionization_Energy_ev 9.729

PM7_Energy_Gap_ev 9.188

PM7_Global_Hardness_ev 4.594

PM7_Global_Softness_ev 0.21767522855899

PM7_Chemical_Potential_ev -5.135

PM7_Electronigativity_ev 5.135

PM7_Back_Donation_Energy_ev -1.1485

PM7_Electrophilicity_ev 2.869854701784937

OPENEYE_Name 1-(m-tolyl)ethanone

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

Canonical_SMILES Cc1cccc(c1)C(=O)C

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

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

AuxInfo 1/0/N:8,9,1,3,2,4,6,7,5,10/rA:20nCCCCCCCCCOHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;s6;s7;d7;s1;s2;s3;s4;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;1.7328,-.0038,0;0,3.0104,0;1.7313,-1.0038,0;2.5995,.495,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;

Duplicates ChEBI178621

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178621.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178621.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178621.sdf

Formula	C₉H₁₀O
MW	134.18
InChIKey	FSPSELPMWGWDRY-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	1
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	2.12
logP	2.1976
PSA	17.07
MR	41.6025
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.39345
PM7_Total_Energy_ev	-1535.84682
PM7_Electronic_Energy_ev	-7602.01004
PM7_Dipole_Debye	3.01927
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.729
PM7_LUMO_Energy_ev	-0.541
PM7_COSMO_Area_square_ang	179.14
PM7_COSMO_Volue_cubic_ang	177.03
PM7_Electron_Affinity_ev	0.541
PM7_Ionization_Energy_ev	9.729
PM7_Energy_Gap_ev	9.188
PM7_Global_Hardness_ev	4.594
PM7_Global_Softness_ev	0.21767522855899
PM7_Chemical_Potential_ev	-5.135
PM7_Electronigativity_ev	5.135
PM7_Back_Donation_Energy_ev	-1.1485
PM7_Electrophilicity_ev	2.869854701784937
OPENEYE_Name	1-(m-tolyl)ethanone
SMILES	c1cc(cc(c1)C)C(=O)C
Canonical_SMILES	Cc1cccc(c1)C(=O)C
InChI	1/C9H10O/c1-7-4-3-5-9(6-7)8(2)10/h3-6H,1-2H3
InChI_3D	1S/C9H10O/c1-7-4-3-5-9(6-7)8(2)10/h3-6H,1-2H3
AuxInfo	1/0/N:8,9,1,3,2,4,6,7,5,10/rA:20nCCCCCCCCCOHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;s6;s7;d7;s1;s2;s3;s4;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;1.7328,-.0038,0;0,3.0104,0;1.7313,-1.0038,0;2.5995,.495,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;
Duplicates	ChEBI178621
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178621.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178621.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178621.sdf