CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188532_s0 (102836)

Formula C₁₁H₆F₈O

MW 306.17

InChIKey IZLTZYVMHIOGFJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.81

logP 3.7081

PSA 20.23

MR 51.1878

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -377.82535

PM7_Total_Energy_ev -5451.8316

PM7_Electronic_Energy_ev -29483.05906

PM7_Dipole_Debye 2.30538

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.69

PM7_LUMO_Energy_ev -1.638

PM7_COSMO_Area_square_ang 247.3

PM7_COSMO_Volue_cubic_ang 283.9

PM7_Electron_Affinity_ev 1.638

PM7_Ionization_Energy_ev 10.69

PM7_Energy_Gap_ev 9.052

PM7_Global_Hardness_ev 4.526

PM7_Global_Softness_ev 0.2209456473707468

PM7_Chemical_Potential_ev -6.164

PM7_Electronigativity_ev 6.164

PM7_Back_Donation_Energy_ev -1.1315

PM7_Electrophilicity_ev 4.197403446752099

OPENEYE_Name (2~{S})-1,1,1-trifluoro-2-(2,3,4,5,6-pentafluorophenyl)pent-4-en-2-ol

SMILES c1(c(c(c(c(c1F)F)F)F)F)C(CC=C)(C(F)(F)F)O

Canonical_SMILES C=CC[C@@](C(F)(F)F)(c1c(F)c(F)c(c(c1F)F)F)O

InChI 1/C11H6F8O/c1-2-3-10(20,11(17,18)19)4-5(12)7(14)9(16)8(15)6(4)13/h2,20H,1,3H2

InChI_3D 1S/C11H6F8O/c1-2-3-10(20,11(17,18)19)4-5(12)7(14)9(16)8(15)6(4)13/h2,20H,1,3H2/t10-/m0/s1

AuxInfo 1/0/N:7,8,9,1,2,3,4,5,6,10,11,13,14,15,16,17,18,19,20,12/E:(5,6)(7,8)(12,13)(14,15)(17,18,19)/rA:26cCCCCCCCCCCCOFFFFFFFFHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s8;s1s9;s10;s10;s2;s3;s4;s5;s6;s11;s11;s11;s7;s7;s8;s9;s9;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.5,-2.616,0;2,-1.75,0;1,-1.75,0;0,-1.75,0;-1,-1.75,0;0,-2.75,0;-1.7328,-.0038,0;1.7328,-.0038,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;-1,-2.75,0;-1,-.75,0;-2,-1.75,0;3,-2.616,0;2.25,-3.049,0;2.25,-1.317,0;1,-2.25,0;1,-1.25,0;.433,-3,0;

Duplicates ChEBI188532_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188532_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188532_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188532_s0.sdf

Formula	C₁₁H₆F₈O
MW	306.17
InChIKey	IZLTZYVMHIOGFJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.81
logP	3.7081
PSA	20.23
MR	51.1878
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-377.82535
PM7_Total_Energy_ev	-5451.8316
PM7_Electronic_Energy_ev	-29483.05906
PM7_Dipole_Debye	2.30538
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.69
PM7_LUMO_Energy_ev	-1.638
PM7_COSMO_Area_square_ang	247.3
PM7_COSMO_Volue_cubic_ang	283.9
PM7_Electron_Affinity_ev	1.638
PM7_Ionization_Energy_ev	10.69
PM7_Energy_Gap_ev	9.052
PM7_Global_Hardness_ev	4.526
PM7_Global_Softness_ev	0.2209456473707468
PM7_Chemical_Potential_ev	-6.164
PM7_Electronigativity_ev	6.164
PM7_Back_Donation_Energy_ev	-1.1315
PM7_Electrophilicity_ev	4.197403446752099
OPENEYE_Name	(2~{S})-1,1,1-trifluoro-2-(2,3,4,5,6-pentafluorophenyl)pent-4-en-2-ol
SMILES	c1(c(c(c(c(c1F)F)F)F)F)C(CC=C)(C(F)(F)F)O
Canonical_SMILES	C=CC[C@@](C(F)(F)F)(c1c(F)c(F)c(c(c1F)F)F)O
InChI	1/C11H6F8O/c1-2-3-10(20,11(17,18)19)4-5(12)7(14)9(16)8(15)6(4)13/h2,20H,1,3H2
InChI_3D	1S/C11H6F8O/c1-2-3-10(20,11(17,18)19)4-5(12)7(14)9(16)8(15)6(4)13/h2,20H,1,3H2/t10-/m0/s1
AuxInfo	1/0/N:7,8,9,1,2,3,4,5,6,10,11,13,14,15,16,17,18,19,20,12/E:(5,6)(7,8)(12,13)(14,15)(17,18,19)/rA:26cCCCCCCCCCCCOFFFFFFFFHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s8;s1s9;s10;s10;s2;s3;s4;s5;s6;s11;s11;s11;s7;s7;s8;s9;s9;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.5,-2.616,0;2,-1.75,0;1,-1.75,0;0,-1.75,0;-1,-1.75,0;0,-2.75,0;-1.7328,-.0038,0;1.7328,-.0038,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;-1,-2.75,0;-1,-.75,0;-2,-1.75,0;3,-2.616,0;2.25,-3.049,0;2.25,-1.317,0;1,-2.25,0;1,-1.25,0;.433,-3,0;
Duplicates	ChEBI188532_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188532_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188532_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188532_s0.sdf