CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189986 (104094)

Formula C₁₁H₁₄O

MW 162.23

InChIKey HEOVGVNITGAUKL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 3

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 2.93

logP 2.9154

PSA 17.07

MR 51.0575

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.30446

PM7_Total_Energy_ev -1835.53692

PM7_Electronic_Energy_ev -10336.09413

PM7_Dipole_Debye 3.03213

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.038

PM7_LUMO_Energy_ev -0.56

PM7_COSMO_Area_square_ang 214.25

PM7_COSMO_Volue_cubic_ang 222.16

PM7_Electron_Affinity_ev 0.56

PM7_Ionization_Energy_ev 10.038

PM7_Energy_Gap_ev 9.478

PM7_Global_Hardness_ev 4.739

PM7_Global_Softness_ev 0.21101498206372651

PM7_Chemical_Potential_ev -5.299

PM7_Electronigativity_ev 5.299

PM7_Back_Donation_Energy_ev -1.18475

PM7_Electrophilicity_ev 2.962587149187592

OPENEYE_Name 3-methyl-1-phenyl-butan-1-one

SMILES c1ccc(cc1)C(=O)CC(C)C

Canonical_SMILES CC(CC(=O)c1ccccc1)C

InChI 1/C11H14O/c1-9(2)8-11(12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3

InChI_3D 1S/C11H14O/c1-9(2)8-11(12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3

AuxInfo 1/0/N:8,9,1,2,3,4,5,10,11,6,7,12/E:(1,2)(4,5)(6,7)/rA:26nCCCCCCCCCCCOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;s7;s8s9s10;d7;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-2.2321,3.1444,0;-2.5981,4.5104,0;-.866,3.5104,0;-1.7321,4.0104,0;.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.799,2.8944,0;-2.6651,3.3944,0;-2.4821,2.7114,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-3.0311,4.7604,0;-.616,3.9434,0;-1.116,3.0774,0;-1.4821,4.4434,0;

Duplicates ChEBI189986

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189986.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189986.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189986.sdf

Formula	C₁₁H₁₄O
MW	162.23
InChIKey	HEOVGVNITGAUKL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	3
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	2.93
logP	2.9154
PSA	17.07
MR	51.0575
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.30446
PM7_Total_Energy_ev	-1835.53692
PM7_Electronic_Energy_ev	-10336.09413
PM7_Dipole_Debye	3.03213
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.038
PM7_LUMO_Energy_ev	-0.56
PM7_COSMO_Area_square_ang	214.25
PM7_COSMO_Volue_cubic_ang	222.16
PM7_Electron_Affinity_ev	0.56
PM7_Ionization_Energy_ev	10.038
PM7_Energy_Gap_ev	9.478
PM7_Global_Hardness_ev	4.739
PM7_Global_Softness_ev	0.21101498206372651
PM7_Chemical_Potential_ev	-5.299
PM7_Electronigativity_ev	5.299
PM7_Back_Donation_Energy_ev	-1.18475
PM7_Electrophilicity_ev	2.962587149187592
OPENEYE_Name	3-methyl-1-phenyl-butan-1-one
SMILES	c1ccc(cc1)C(=O)CC(C)C
Canonical_SMILES	CC(CC(=O)c1ccccc1)C
InChI	1/C11H14O/c1-9(2)8-11(12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
InChI_3D	1S/C11H14O/c1-9(2)8-11(12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
AuxInfo	1/0/N:8,9,1,2,3,4,5,10,11,6,7,12/E:(1,2)(4,5)(6,7)/rA:26nCCCCCCCCCCCOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;s7;s8s9s10;d7;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-2.2321,3.1444,0;-2.5981,4.5104,0;-.866,3.5104,0;-1.7321,4.0104,0;.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.799,2.8944,0;-2.6651,3.3944,0;-2.4821,2.7114,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-3.0311,4.7604,0;-.616,3.9434,0;-1.116,3.0774,0;-1.4821,4.4434,0;
Duplicates	ChEBI189986
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189986.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189986.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189986.sdf