CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3093 (1019)

Formula C₂₃H₂₂ClF₃O₂

MW 422.88

InChIKey OMFRMAHOUUJSGP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.97

logP 6.6624

PSA 26.3

MR 108.497

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -194.15457

PM7_Total_Energy_ev -5376.34227

PM7_Electronic_Energy_ev -43692.32814

PM7_Dipole_Debye 2.23661

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.321

PM7_LUMO_Energy_ev -0.511

PM7_COSMO_Area_square_ang 381.94

PM7_COSMO_Volue_cubic_ang 500.81

PM7_Electron_Affinity_ev 0.511

PM7_Ionization_Energy_ev 9.321

PM7_Energy_Gap_ev 8.81

PM7_Global_Hardness_ev 4.405

PM7_Global_Softness_ev 0.22701475595913734

PM7_Chemical_Potential_ev -4.916

PM7_Electronigativity_ev 4.916

PM7_Back_Donation_Energy_ev -1.10125

PM7_Electrophilicity_ev 2.743139160045403

OPENEYE_Name (2-methyl-3-phenyl-phenyl)methyl (1~{R},3~{R})-3-[(~{Z})-2-chloro-3,3,3-trifluoro-prop-1-enyl]-2,2-dimethyl-cyclopropanecarboxylate

SMILES c1ccc(cc1)c2cccc(c2C)COC(=O)C3C(C3(C)C)C=C(C(F)(F)F)Cl

Canonical_SMILES O=C([C@@H]1[C@@H](C1(C)C)/C=C(/C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1

InChI 1/C23H22ClF3O2/c1-14-16(10-7-11-17(14)15-8-5-4-6-9-15)13-29-21(28)20-18(22(20,2)3)12-19(24)23(25,26)27/h4-12,18,20H,13H2,1-3H3

InChI_3D 1S/C23H22ClF3O2/c1-14-16(10-7-11-17(14)15-8-5-4-6-9-15)13-29-21(28)20-18(22(20,2)3)12-19(24)23(25,26)27/h4-12,18,20H,13H2,1-3H3/b19-12-/t18-,20-/m0/s1

AuxInfo 1/0/N:19,20,21,1,2,3,4,5,6,8,7,13,22,12,9,11,10,16,14,17,15,18,23,29,26,27,28,24,25/E:(2,3)(5,6)(8,9)(25,26,27)/rA:51cCCCCCCCCCCCCCCCCCCCCCCCOOFFFClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;s7s9;d8;d10s11;;w13;;s13;s15s16;s16s17;s12;s18;s18;s11;s14;d15;s15s22;s23;s23;s23;s14;s1;s2;s3;s4;s5;s6;s7;s8;s13;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8721,5.2605,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,4.2604,0;-.0089,5.7655,0;0,2.0104,0;0,3.7604,0;.8631,5.2655,0;.872,4.2604,0;2.7621,8.917,0;2.1142,9.6788,0;2.5833,7.2757,0;3.7457,9.0972,0;4.0936,8.1596,0;4.7336,8.9304,0;1.7395,3.763,0;5.3213,10.5788,0;6.2543,8.0644,0;1.7261,5.7706,0;1.1306,9.4986,0;1.7143,7.7706,0;2.5892,6.2757,0;1.3108,8.515,0;.9504,10.4822,0;.147,9.3184,0;2.45,10.6207,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3058,5.5092,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3046,4.0098,0;-.0111,6.2655,0;2.5942,8.446,0;3.7422,9.5971,0;4.4171,7.7784,0;1.4907,3.3292,0;1.9882,4.1967,0;2.1732,3.5142,0;4.8503,10.7467,0;5.7922,10.4109,0;5.4892,11.0498,0;6.5018,8.4989,0;6.0069,7.6299,0;6.6888,7.817,0;1.9787,5.3391,0;1.4736,6.2021,0;

Duplicates ChEBI3093;ChEBI87579

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3093.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3093.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3093.sdf

Formula	C₂₃H₂₂ClF₃O₂
MW	422.88
InChIKey	OMFRMAHOUUJSGP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.97
logP	6.6624
PSA	26.3
MR	108.497
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-194.15457
PM7_Total_Energy_ev	-5376.34227
PM7_Electronic_Energy_ev	-43692.32814
PM7_Dipole_Debye	2.23661
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.321
PM7_LUMO_Energy_ev	-0.511
PM7_COSMO_Area_square_ang	381.94
PM7_COSMO_Volue_cubic_ang	500.81
PM7_Electron_Affinity_ev	0.511
PM7_Ionization_Energy_ev	9.321
PM7_Energy_Gap_ev	8.81
PM7_Global_Hardness_ev	4.405
PM7_Global_Softness_ev	0.22701475595913734
PM7_Chemical_Potential_ev	-4.916
PM7_Electronigativity_ev	4.916
PM7_Back_Donation_Energy_ev	-1.10125
PM7_Electrophilicity_ev	2.743139160045403
OPENEYE_Name	(2-methyl-3-phenyl-phenyl)methyl (1~{R},3~{R})-3-[(~{Z})-2-chloro-3,3,3-trifluoro-prop-1-enyl]-2,2-dimethyl-cyclopropanecarboxylate
SMILES	c1ccc(cc1)c2cccc(c2C)COC(=O)C3C(C3(C)C)C=C(C(F)(F)F)Cl
Canonical_SMILES	O=C([C@@H]1[C@@H](C1(C)C)/C=C(/C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1
InChI	1/C23H22ClF3O2/c1-14-16(10-7-11-17(14)15-8-5-4-6-9-15)13-29-21(28)20-18(22(20,2)3)12-19(24)23(25,26)27/h4-12,18,20H,13H2,1-3H3
InChI_3D	1S/C23H22ClF3O2/c1-14-16(10-7-11-17(14)15-8-5-4-6-9-15)13-29-21(28)20-18(22(20,2)3)12-19(24)23(25,26)27/h4-12,18,20H,13H2,1-3H3/b19-12-/t18-,20-/m0/s1
AuxInfo	1/0/N:19,20,21,1,2,3,4,5,6,8,7,13,22,12,9,11,10,16,14,17,15,18,23,29,26,27,28,24,25/E:(2,3)(5,6)(8,9)(25,26,27)/rA:51cCCCCCCCCCCCCCCCCCCCCCCCOOFFFClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;s7s9;d8;d10s11;;w13;;s13;s15s16;s16s17;s12;s18;s18;s11;s14;d15;s15s22;s23;s23;s23;s14;s1;s2;s3;s4;s5;s6;s7;s8;s13;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8721,5.2605,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,4.2604,0;-.0089,5.7655,0;0,2.0104,0;0,3.7604,0;.8631,5.2655,0;.872,4.2604,0;2.7621,8.917,0;2.1142,9.6788,0;2.5833,7.2757,0;3.7457,9.0972,0;4.0936,8.1596,0;4.7336,8.9304,0;1.7395,3.763,0;5.3213,10.5788,0;6.2543,8.0644,0;1.7261,5.7706,0;1.1306,9.4986,0;1.7143,7.7706,0;2.5892,6.2757,0;1.3108,8.515,0;.9504,10.4822,0;.147,9.3184,0;2.45,10.6207,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3058,5.5092,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3046,4.0098,0;-.0111,6.2655,0;2.5942,8.446,0;3.7422,9.5971,0;4.4171,7.7784,0;1.4907,3.3292,0;1.9882,4.1967,0;2.1732,3.5142,0;4.8503,10.7467,0;5.7922,10.4109,0;5.4892,11.0498,0;6.5018,8.4989,0;6.0069,7.6299,0;6.6888,7.817,0;1.9787,5.3391,0;1.4736,6.2021,0;
Duplicates	ChEBI3093;ChEBI87579
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3093.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3093.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3093.sdf