CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184866 (99557)

Formula C₁₈H₂₉F₇O₂

MW 410.42

InChIKey QIUJCCVBRUUHMI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 27

Number_Rings 0

Number_Bonds 55

Rotat_Bonds 16

Unbranched_Chain 15

Chiral_Centers 0

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 8.43

logP 7.0636

PSA 26.3

MR 90.396

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -492.92523

PM7_Total_Energy_ev -6455.05813

PM7_Electronic_Energy_ev -41758.14675

PM7_Dipole_Debye 3.32371

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.062

PM7_LUMO_Energy_ev -0.545

PM7_COSMO_Area_square_ang 442.59

PM7_COSMO_Volue_cubic_ang 481.46

PM7_Electron_Affinity_ev 0.545

PM7_Ionization_Energy_ev 11.062

PM7_Energy_Gap_ev 10.517

PM7_Global_Hardness_ev 5.2585

PM7_Global_Softness_ev 0.19016829894456594

PM7_Chemical_Potential_ev -5.8035

PM7_Electronigativity_ev 5.8035

PM7_Back_Donation_Energy_ev -1.314625

PM7_Electrophilicity_ev 3.202492369497005

OPENEYE_Name tetradecyl 2,2,3,3,4,4,4-heptafluorobutanoate

SMILES C(=O)(C(C(C(F)(F)F)(F)F)(F)F)OCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCOC(=O)C(C(C(F)(F)F)(F)F)(F)F

InChI 1/C18H29F7O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-27-15(26)16(19,20)17(21,22)18(23,24)25/h2-14H2,1H3

InChI_3D 1S/C18H29F7O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-27-15(26)16(19,20)17(21,22)18(23,24)25/h2-14H2,1H3

AuxInfo 1/0/N:2,3,4,5,6,7,8,9,10,11,12,13,14,15,1,16,17,18,21,22,23,24,25,26,27,19,20/E:(19,20)(21,22)(23,24,25)/rA:56nCCCCCCCCCCCCCCCCCCOOFFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1;s16;s17;d1;s1s15;s16;s16;s17;s17;s18;s18;s18;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;6.5,12.9904,0;6,12.1244,0;5.5,11.2583,0;5,10.3923,0;4.5,9.5263,0;4,8.6603,0;3.5,7.7942,0;3,6.9282,0;2.5,6.0622,0;2,5.1962,0;1.5,4.3301,0;1,3.4641,0;.5,2.5981,0;0,1.7321,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-.5,.866,0;.366,-1.366,0;-1.366,-.366,0;-.134,-2.2321,0;-1.866,-1.2321,0;-.634,-3.0981,0;-2.366,-2.0981,0;-2,-3.4641,0;6.933,12.7404,0;6.067,13.2404,0;6.75,13.4234,0;5.567,12.3744,0;6.433,11.8744,0;5.067,11.5083,0;5.933,11.0083,0;4.567,10.6423,0;5.433,10.1423,0;4.067,9.7763,0;4.933,9.2763,0;4.433,8.4103,0;3.567,8.9103,0;3.933,7.5442,0;3.067,8.0442,0;3.433,6.6782,0;2.567,7.1782,0;2.933,5.8122,0;2.067,6.3122,0;2.433,4.9462,0;1.567,5.4462,0;1.933,4.0801,0;1.067,4.5801,0;1.433,3.2141,0;.567,3.7141,0;.933,2.3481,0;.067,2.8481,0;.433,1.4821,0;-.433,1.9821,0;

Duplicates ChEBI184866

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184866.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184866.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184866.sdf

Formula	C₁₈H₂₉F₇O₂
MW	410.42
InChIKey	QIUJCCVBRUUHMI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	27
Number_Rings	0
Number_Bonds	55
Rotat_Bonds	16
Unbranched_Chain	15
Chiral_Centers	0
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	8.43
logP	7.0636
PSA	26.3
MR	90.396
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-492.92523
PM7_Total_Energy_ev	-6455.05813
PM7_Electronic_Energy_ev	-41758.14675
PM7_Dipole_Debye	3.32371
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.062
PM7_LUMO_Energy_ev	-0.545
PM7_COSMO_Area_square_ang	442.59
PM7_COSMO_Volue_cubic_ang	481.46
PM7_Electron_Affinity_ev	0.545
PM7_Ionization_Energy_ev	11.062
PM7_Energy_Gap_ev	10.517
PM7_Global_Hardness_ev	5.2585
PM7_Global_Softness_ev	0.19016829894456594
PM7_Chemical_Potential_ev	-5.8035
PM7_Electronigativity_ev	5.8035
PM7_Back_Donation_Energy_ev	-1.314625
PM7_Electrophilicity_ev	3.202492369497005
OPENEYE_Name	tetradecyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILES	C(=O)(C(C(C(F)(F)F)(F)F)(F)F)OCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCOC(=O)C(C(C(F)(F)F)(F)F)(F)F
InChI	1/C18H29F7O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-27-15(26)16(19,20)17(21,22)18(23,24)25/h2-14H2,1H3
InChI_3D	1S/C18H29F7O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-27-15(26)16(19,20)17(21,22)18(23,24)25/h2-14H2,1H3
AuxInfo	1/0/N:2,3,4,5,6,7,8,9,10,11,12,13,14,15,1,16,17,18,21,22,23,24,25,26,27,19,20/E:(19,20)(21,22)(23,24,25)/rA:56nCCCCCCCCCCCCCCCCCCOOFFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1;s16;s17;d1;s1s15;s16;s16;s17;s17;s18;s18;s18;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;6.5,12.9904,0;6,12.1244,0;5.5,11.2583,0;5,10.3923,0;4.5,9.5263,0;4,8.6603,0;3.5,7.7942,0;3,6.9282,0;2.5,6.0622,0;2,5.1962,0;1.5,4.3301,0;1,3.4641,0;.5,2.5981,0;0,1.7321,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-.5,.866,0;.366,-1.366,0;-1.366,-.366,0;-.134,-2.2321,0;-1.866,-1.2321,0;-.634,-3.0981,0;-2.366,-2.0981,0;-2,-3.4641,0;6.933,12.7404,0;6.067,13.2404,0;6.75,13.4234,0;5.567,12.3744,0;6.433,11.8744,0;5.067,11.5083,0;5.933,11.0083,0;4.567,10.6423,0;5.433,10.1423,0;4.067,9.7763,0;4.933,9.2763,0;4.433,8.4103,0;3.567,8.9103,0;3.933,7.5442,0;3.067,8.0442,0;3.433,6.6782,0;2.567,7.1782,0;2.933,5.8122,0;2.067,6.3122,0;2.433,4.9462,0;1.567,5.4462,0;1.933,4.0801,0;1.067,4.5801,0;1.433,3.2141,0;.567,3.7141,0;.933,2.3481,0;.067,2.8481,0;.433,1.4821,0;-.433,1.9821,0;
Duplicates	ChEBI184866
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184866.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184866.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184866.sdf