CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188183 (102539)

Formula C₁₃H₁₃F₅O

MW 280.24

InChIKey ROPVXAWEVYWEQY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 6

Unbranched_Chain 4

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 4.27

logP 4.1661

PSA 17.07

MR 60.781

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -277.96342

PM7_Total_Energy_ev -4396.53585

PM7_Electronic_Energy_ev -23702.02304

PM7_Dipole_Debye 2.43199

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.665

PM7_LUMO_Energy_ev -0.772

PM7_COSMO_Area_square_ang 287.73

PM7_COSMO_Volue_cubic_ang 309.12

PM7_Electron_Affinity_ev 0.772

PM7_Ionization_Energy_ev 9.665

PM7_Energy_Gap_ev 8.893

PM7_Global_Hardness_ev 4.4465

PM7_Global_Softness_ev 0.2248959856066569

PM7_Chemical_Potential_ev -5.2185

PM7_Electronigativity_ev 5.2185

PM7_Back_Donation_Energy_ev -1.111625

PM7_Electrophilicity_ev 3.062267204542899

OPENEYE_Name 1,1,1,2,2-pentafluoro-7-phenyl-heptan-3-one

SMILES c1ccc(cc1)CCCCC(=O)C(C(F)(F)F)(F)F

Canonical_SMILES O=C(C(C(F)(F)F)(F)F)CCCCc1ccccc1

InChI 1/C13H13F5O/c14-12(15,13(16,17)18)11(19)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2

InChI_3D 1S/C13H13F5O/c14-12(15,13(16,17)18)11(19)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2

AuxInfo 1/0/N:1,2,3,10,11,4,5,8,9,6,7,12,13,15,16,17,18,19,14/E:(2,3)(6,7)(14,15)(16,17,18)/rA:32nCCCCCCCCCCCCCOFFFFFHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7;s8;s9s10;s7;s12;d7;s12;s12;s13;s13;s13;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,7.0104,0;0,3.0104,0;0,6.0104,0;0,4.0104,0;0,5.0104,0;-.866,7.5104,0;-1.7321,8.0104,0;.866,7.5104,0;-1.366,6.6444,0;-.366,8.3764,0;-2.2321,7.1444,0;-1.2321,8.8764,0;-2.5981,8.5104,0;0,-.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;.5,6.0104,0;-.5,6.0104,0;-.5,4.0104,0;.5,4.0104,0;.5,5.0104,0;-.5,5.0104,0;

Duplicates ChEBI188183

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188183.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188183.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188183.sdf

Formula	C₁₃H₁₃F₅O
MW	280.24
InChIKey	ROPVXAWEVYWEQY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	6
Unbranched_Chain	4
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	4.27
logP	4.1661
PSA	17.07
MR	60.781
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-277.96342
PM7_Total_Energy_ev	-4396.53585
PM7_Electronic_Energy_ev	-23702.02304
PM7_Dipole_Debye	2.43199
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.665
PM7_LUMO_Energy_ev	-0.772
PM7_COSMO_Area_square_ang	287.73
PM7_COSMO_Volue_cubic_ang	309.12
PM7_Electron_Affinity_ev	0.772
PM7_Ionization_Energy_ev	9.665
PM7_Energy_Gap_ev	8.893
PM7_Global_Hardness_ev	4.4465
PM7_Global_Softness_ev	0.2248959856066569
PM7_Chemical_Potential_ev	-5.2185
PM7_Electronigativity_ev	5.2185
PM7_Back_Donation_Energy_ev	-1.111625
PM7_Electrophilicity_ev	3.062267204542899
OPENEYE_Name	1,1,1,2,2-pentafluoro-7-phenyl-heptan-3-one
SMILES	c1ccc(cc1)CCCCC(=O)C(C(F)(F)F)(F)F
Canonical_SMILES	O=C(C(C(F)(F)F)(F)F)CCCCc1ccccc1
InChI	1/C13H13F5O/c14-12(15,13(16,17)18)11(19)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2
InChI_3D	1S/C13H13F5O/c14-12(15,13(16,17)18)11(19)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2
AuxInfo	1/0/N:1,2,3,10,11,4,5,8,9,6,7,12,13,15,16,17,18,19,14/E:(2,3)(6,7)(14,15)(16,17,18)/rA:32nCCCCCCCCCCCCCOFFFFFHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7;s8;s9s10;s7;s12;d7;s12;s12;s13;s13;s13;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,7.0104,0;0,3.0104,0;0,6.0104,0;0,4.0104,0;0,5.0104,0;-.866,7.5104,0;-1.7321,8.0104,0;.866,7.5104,0;-1.366,6.6444,0;-.366,8.3764,0;-2.2321,7.1444,0;-1.2321,8.8764,0;-2.5981,8.5104,0;0,-.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;.5,6.0104,0;-.5,6.0104,0;-.5,4.0104,0;.5,4.0104,0;.5,5.0104,0;-.5,5.0104,0;
Duplicates	ChEBI188183
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188183.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188183.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188183.sdf