CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39395 (12743)

Formula C₁₇H₁₄ClF₇O₂

MW 418.75

InChIKey ZFHGXWPMULPQSE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 5

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 5.65

logP 5.5518

PSA 26.3

MR 82.893

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -392.66705

PM7_Total_Energy_ev -6393.94644

PM7_Electronic_Energy_ev -44105.8381

PM7_Dipole_Debye 2.00287

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.311

PM7_LUMO_Energy_ev -1.079

PM7_COSMO_Area_square_ang 339.04

PM7_COSMO_Volue_cubic_ang 435.3

PM7_Electron_Affinity_ev 1.079

PM7_Ionization_Energy_ev 10.311

PM7_Energy_Gap_ev 9.232

PM7_Global_Hardness_ev 4.616

PM7_Global_Softness_ev 0.21663778162911612

PM7_Chemical_Potential_ev -5.695

PM7_Electronigativity_ev 5.695

PM7_Back_Donation_Energy_ev -1.154

PM7_Electrophilicity_ev 3.5131092937608317

OPENEYE_Name (2,3,5,6-tetrafluoro-4-methyl-phenyl)methyl (1~{R},3~{R})-3-[(~{Z})-2-chloro-3,3,3-trifluoro-prop-1-enyl]-2,2-dimethyl-cyclopropanecarboxylate

SMILES c1(c(c(c(c(c1F)F)COC(=O)C2C(C2(C)C)C=C(C(F)(F)F)Cl)F)F)C

Canonical_SMILES O=C([C@@H]1[C@@H](C1(C)C)/C=C(/C(F)(F)F)Cl)OCc1c(F)c(F)c(c(c1F)F)C

InChI 1/C17H14ClF7O2/c1-6-11(19)13(21)7(14(22)12(6)20)5-27-15(26)10-8(16(10,2)3)4-9(18)17(23,24)25/h4,8,10H,5H2,1-3H3

InChI_3D 1S/C17H14ClF7O2/c1-6-11(19)13(21)7(14(22)12(6)20)5-27-15(26)10-8(16(10,2)3)4-9(18)17(23,24)25/h4,8,10H,5H2,1-3H3/b9-4-/t8-,10-/m0/s1

AuxInfo 1/0/N:13,14,15,7,16,1,2,10,8,11,3,4,5,6,9,12,17,27,20,21,22,23,24,25,26,18,19/E:(2,3)(11,12)(13,14)(19,20)(21,22)(23,24,25)/rA:41cCCCCCCCCCCCCCCCCCOOFFFFFFFClHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;w7;;s7;s9s10;s10s11;s1;s12;s12;s2;s8;d9;s9s16;s3;s4;s5;s6;s17;s17;s17;s8;s7;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;/rC:-.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.7988,5.1372,0;2.1577,5.9047,0;2.6054,3.4976,0;3.784,5.3087,0;4.1236,4.3681,0;4.7704,5.1332,0;-1.7328,-.0038,0;5.3726,6.7763,0;6.2833,4.2538,0;1.735,2.0001,0;1.1725,5.7332,0;1.7409,4.0001,0;2.6025,2.4976,0;0,-1,0;-1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;1.344,4.7481,0;1.0011,6.7184,0;.1873,5.5618,0;2.5018,6.8436,0;2.6267,4.6678,0;3.7849,5.8087,0;4.4437,3.984,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;4.9031,6.9484,0;5.842,6.6043,0;5.5446,7.2458,0;6.5346,4.686,0;6.7156,4.0025,0;6.0321,3.8215,0;1.4863,2.4339,0;1.9837,1.5664,0;

Duplicates ChEBI39395;ChEBI39396;ChEBI78106;ChEBI78107_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39395.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39395.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39395.sdf

Formula	C₁₇H₁₄ClF₇O₂
MW	418.75
InChIKey	ZFHGXWPMULPQSE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	5
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	5.65
logP	5.5518
PSA	26.3
MR	82.893
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-392.66705
PM7_Total_Energy_ev	-6393.94644
PM7_Electronic_Energy_ev	-44105.8381
PM7_Dipole_Debye	2.00287
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.311
PM7_LUMO_Energy_ev	-1.079
PM7_COSMO_Area_square_ang	339.04
PM7_COSMO_Volue_cubic_ang	435.3
PM7_Electron_Affinity_ev	1.079
PM7_Ionization_Energy_ev	10.311
PM7_Energy_Gap_ev	9.232
PM7_Global_Hardness_ev	4.616
PM7_Global_Softness_ev	0.21663778162911612
PM7_Chemical_Potential_ev	-5.695
PM7_Electronigativity_ev	5.695
PM7_Back_Donation_Energy_ev	-1.154
PM7_Electrophilicity_ev	3.5131092937608317
OPENEYE_Name	(2,3,5,6-tetrafluoro-4-methyl-phenyl)methyl (1~{R},3~{R})-3-[(~{Z})-2-chloro-3,3,3-trifluoro-prop-1-enyl]-2,2-dimethyl-cyclopropanecarboxylate
SMILES	c1(c(c(c(c(c1F)F)COC(=O)C2C(C2(C)C)C=C(C(F)(F)F)Cl)F)F)C
Canonical_SMILES	O=C([C@@H]1[C@@H](C1(C)C)/C=C(/C(F)(F)F)Cl)OCc1c(F)c(F)c(c(c1F)F)C
InChI	1/C17H14ClF7O2/c1-6-11(19)13(21)7(14(22)12(6)20)5-27-15(26)10-8(16(10,2)3)4-9(18)17(23,24)25/h4,8,10H,5H2,1-3H3
InChI_3D	1S/C17H14ClF7O2/c1-6-11(19)13(21)7(14(22)12(6)20)5-27-15(26)10-8(16(10,2)3)4-9(18)17(23,24)25/h4,8,10H,5H2,1-3H3/b9-4-/t8-,10-/m0/s1
AuxInfo	1/0/N:13,14,15,7,16,1,2,10,8,11,3,4,5,6,9,12,17,27,20,21,22,23,24,25,26,18,19/E:(2,3)(11,12)(13,14)(19,20)(21,22)(23,24,25)/rA:41cCCCCCCCCCCCCCCCCCOOFFFFFFFClHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;w7;;s7;s9s10;s10s11;s1;s12;s12;s2;s8;d9;s9s16;s3;s4;s5;s6;s17;s17;s17;s8;s7;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;/rC:-.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.7988,5.1372,0;2.1577,5.9047,0;2.6054,3.4976,0;3.784,5.3087,0;4.1236,4.3681,0;4.7704,5.1332,0;-1.7328,-.0038,0;5.3726,6.7763,0;6.2833,4.2538,0;1.735,2.0001,0;1.1725,5.7332,0;1.7409,4.0001,0;2.6025,2.4976,0;0,-1,0;-1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;1.344,4.7481,0;1.0011,6.7184,0;.1873,5.5618,0;2.5018,6.8436,0;2.6267,4.6678,0;3.7849,5.8087,0;4.4437,3.984,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;4.9031,6.9484,0;5.842,6.6043,0;5.5446,7.2458,0;6.5346,4.686,0;6.7156,4.0025,0;6.0321,3.8215,0;1.4863,2.4339,0;1.9837,1.5664,0;
Duplicates	ChEBI39395;ChEBI39396;ChEBI78106;ChEBI78107_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39395.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39395.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39395.sdf