CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195507 (108570)

Formula C₁₀H₁₂O

MW 148.2

InChIKey AKGGYBADQZYZPD-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 3

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 1.99

logP 2.2082

PSA 17.07

MR 46.029

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.75962

PM7_Total_Energy_ev -1685.73937

PM7_Electronic_Energy_ev -8764.26322

PM7_Dipole_Debye 3.07519

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.598

PM7_LUMO_Energy_ev 0.178

PM7_COSMO_Area_square_ang 200.65

PM7_COSMO_Volue_cubic_ang 202.49

PM7_Electron_Affinity_ev -0.178

PM7_Ionization_Energy_ev 9.598

PM7_Energy_Gap_ev 9.776

PM7_Global_Hardness_ev 4.888

PM7_Global_Softness_ev 0.20458265139116202

PM7_Chemical_Potential_ev -4.71

PM7_Electronigativity_ev 4.71

PM7_Back_Donation_Energy_ev -1.222

PM7_Electrophilicity_ev 2.2692409983633386

OPENEYE_Name 4-phenylbutan-2-one

SMILES c1ccc(cc1)CCC(=O)C

Canonical_SMILES CC(=O)CCc1ccccc1

InChI 1/C10H12O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3

InChI_3D 1S/C10H12O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3

AuxInfo 1/0/N:8,1,2,3,4,5,10,9,7,6,11/E:(3,4)(5,6)/rA:23nCCCCCCCCCCOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s6;s7s9;d7;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s10;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,5.0104,0;-.866,5.5104,0;0,3.0104,0;0,4.0104,0;.866,5.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.616,5.9434,0;-1.116,5.0774,0;-1.299,5.7604,0;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;

Duplicates ChEBI195507

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195507.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195507.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195507.sdf

Formula	C₁₀H₁₂O
MW	148.2
InChIKey	AKGGYBADQZYZPD-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	3
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	1.99
logP	2.2082
PSA	17.07
MR	46.029
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.75962
PM7_Total_Energy_ev	-1685.73937
PM7_Electronic_Energy_ev	-8764.26322
PM7_Dipole_Debye	3.07519
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.598
PM7_LUMO_Energy_ev	0.178
PM7_COSMO_Area_square_ang	200.65
PM7_COSMO_Volue_cubic_ang	202.49
PM7_Electron_Affinity_ev	-0.178
PM7_Ionization_Energy_ev	9.598
PM7_Energy_Gap_ev	9.776
PM7_Global_Hardness_ev	4.888
PM7_Global_Softness_ev	0.20458265139116202
PM7_Chemical_Potential_ev	-4.71
PM7_Electronigativity_ev	4.71
PM7_Back_Donation_Energy_ev	-1.222
PM7_Electrophilicity_ev	2.2692409983633386
OPENEYE_Name	4-phenylbutan-2-one
SMILES	c1ccc(cc1)CCC(=O)C
Canonical_SMILES	CC(=O)CCc1ccccc1
InChI	1/C10H12O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChI_3D	1S/C10H12O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
AuxInfo	1/0/N:8,1,2,3,4,5,10,9,7,6,11/E:(3,4)(5,6)/rA:23nCCCCCCCCCCOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s6;s7s9;d7;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s10;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,5.0104,0;-.866,5.5104,0;0,3.0104,0;0,4.0104,0;.866,5.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.616,5.9434,0;-1.116,5.0774,0;-1.299,5.7604,0;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;
Duplicates	ChEBI195507
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195507.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195507.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195507.sdf