CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194773 (107956)

Formula C₁₀H₁₂O

MW 148.2

InChIKey ZRYRILAFFDKOPB-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 2

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 2.47

logP 2.4516

PSA 17.07

MR 46.4095

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.02093

PM7_Total_Energy_ev -1685.77766

PM7_Electronic_Energy_ev -8936.81875

PM7_Dipole_Debye 3.79269

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.72

PM7_LUMO_Energy_ev -0.534

PM7_COSMO_Area_square_ang 198.58

PM7_COSMO_Volue_cubic_ang 200.47

PM7_Electron_Affinity_ev 0.534

PM7_Ionization_Energy_ev 9.72

PM7_Energy_Gap_ev 9.186

PM7_Global_Hardness_ev 4.593

PM7_Global_Softness_ev 0.21772262138036141

PM7_Chemical_Potential_ev -5.127

PM7_Electronigativity_ev 5.127

PM7_Back_Donation_Energy_ev -1.14825

PM7_Electrophilicity_ev 2.8615424559111693

OPENEYE_Name 1-(3-ethylphenyl)ethanone

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

Canonical_SMILES CCc1cccc(c1)C(=O)C

InChI 1/C10H12O/c1-3-9-5-4-6-10(7-9)8(2)11/h4-7H,3H2,1-2H3

InChI_3D 1S/C10H12O/c1-3-9-5-4-6-10(7-9)8(2)11/h4-7H,3H2,1-2H3

AuxInfo 1/0/N:9,8,10,1,3,2,4,7,6,5,11/rA:23nCCCCCCCCCCOHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;s7;;s6s9;d7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;1.7313,-1.0038,0;0,4.0104,0;0,3.0104,0;2.5995,.495,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;-.5,4.0104,0;0,4.5104,0;.5,4.0104,0;-.5,3.0104,0;.5,3.0104,0;

Duplicates ChEBI194773

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194773.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194773.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194773.sdf

Formula	C₁₀H₁₂O
MW	148.2
InChIKey	ZRYRILAFFDKOPB-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	2
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	2.47
logP	2.4516
PSA	17.07
MR	46.4095
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.02093
PM7_Total_Energy_ev	-1685.77766
PM7_Electronic_Energy_ev	-8936.81875
PM7_Dipole_Debye	3.79269
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.72
PM7_LUMO_Energy_ev	-0.534
PM7_COSMO_Area_square_ang	198.58
PM7_COSMO_Volue_cubic_ang	200.47
PM7_Electron_Affinity_ev	0.534
PM7_Ionization_Energy_ev	9.72
PM7_Energy_Gap_ev	9.186
PM7_Global_Hardness_ev	4.593
PM7_Global_Softness_ev	0.21772262138036141
PM7_Chemical_Potential_ev	-5.127
PM7_Electronigativity_ev	5.127
PM7_Back_Donation_Energy_ev	-1.14825
PM7_Electrophilicity_ev	2.8615424559111693
OPENEYE_Name	1-(3-ethylphenyl)ethanone
SMILES	c1cc(cc(c1)CC)C(=O)C
Canonical_SMILES	CCc1cccc(c1)C(=O)C
InChI	1/C10H12O/c1-3-9-5-4-6-10(7-9)8(2)11/h4-7H,3H2,1-2H3
InChI_3D	1S/C10H12O/c1-3-9-5-4-6-10(7-9)8(2)11/h4-7H,3H2,1-2H3
AuxInfo	1/0/N:9,8,10,1,3,2,4,7,6,5,11/rA:23nCCCCCCCCCCOHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;s7;;s6s9;d7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;1.7313,-1.0038,0;0,4.0104,0;0,3.0104,0;2.5995,.495,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;-.5,4.0104,0;0,4.5104,0;.5,4.0104,0;-.5,3.0104,0;.5,3.0104,0;
Duplicates	ChEBI194773
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194773.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194773.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194773.sdf