CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178626 (94734)

Formula C₉H₁₀O

MW 134.18

InChIKey GNKZMNRKLCTJAY-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 -28.82025

PM7_Total_Energy_ev -1535.86745

PM7_Electronic_Energy_ev -7571.4985

PM7_Dipole_Debye 3.69631

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.768

PM7_LUMO_Energy_ev -0.493

PM7_COSMO_Area_square_ang 179.16

PM7_COSMO_Volue_cubic_ang 177.7

PM7_Electron_Affinity_ev 0.493

PM7_Ionization_Energy_ev 9.768

PM7_Energy_Gap_ev 9.275

PM7_Global_Hardness_ev 4.6375

PM7_Global_Softness_ev 0.215633423180593

PM7_Chemical_Potential_ev -5.1305

PM7_Electronigativity_ev 5.1305

PM7_Back_Donation_Energy_ev -1.159375

PM7_Electrophilicity_ev 2.83795474393531

OPENEYE_Name 1-(p-tolyl)ethanone

SMILES c1cc(ccc1C(=O)C)C

Canonical_SMILES Cc1ccc(cc1)C(=O)C

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

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

AuxInfo 1/0/N:8,9,3,4,1,2,6,7,5,10/E:(3,4)(5,6)/rA:20nCCCCCCCCCOHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;s7;d7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;/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;-.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;1.116,-1.067,0;1.299,-1.75,0;.616,-1.933,0;

Duplicates ChEBI178626

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178626.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178626.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178626.sdf

Formula	C₉H₁₀O
MW	134.18
InChIKey	GNKZMNRKLCTJAY-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	-28.82025
PM7_Total_Energy_ev	-1535.86745
PM7_Electronic_Energy_ev	-7571.4985
PM7_Dipole_Debye	3.69631
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.768
PM7_LUMO_Energy_ev	-0.493
PM7_COSMO_Area_square_ang	179.16
PM7_COSMO_Volue_cubic_ang	177.7
PM7_Electron_Affinity_ev	0.493
PM7_Ionization_Energy_ev	9.768
PM7_Energy_Gap_ev	9.275
PM7_Global_Hardness_ev	4.6375
PM7_Global_Softness_ev	0.215633423180593
PM7_Chemical_Potential_ev	-5.1305
PM7_Electronigativity_ev	5.1305
PM7_Back_Donation_Energy_ev	-1.159375
PM7_Electrophilicity_ev	2.83795474393531
OPENEYE_Name	1-(p-tolyl)ethanone
SMILES	c1cc(ccc1C(=O)C)C
Canonical_SMILES	Cc1ccc(cc1)C(=O)C
InChI	1/C9H10O/c1-7-3-5-9(6-4-7)8(2)10/h3-6H,1-2H3
InChI_3D	1S/C9H10O/c1-7-3-5-9(6-4-7)8(2)10/h3-6H,1-2H3
AuxInfo	1/0/N:8,9,3,4,1,2,6,7,5,10/E:(3,4)(5,6)/rA:20nCCCCCCCCCOHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;s7;d7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;/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;-.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;1.116,-1.067,0;1.299,-1.75,0;.616,-1.933,0;
Duplicates	ChEBI178626
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178626.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178626.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178626.sdf