CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39031_s0 (12602)

Formula C₁₀F₁₉N

MW 495.11

InChIKey UIOCPFVEDHPJES-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 6.22

logP 5.552

PSA 3.24

MR 54.116

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -894.78195

PM7_Total_Energy_ev -10262.74434

PM7_Electronic_Energy_ev -70666.24643

PM7_Dipole_Debye 0.60245

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.614

PM7_LUMO_Energy_ev -1.72

PM7_COSMO_Area_square_ang 267.88

PM7_COSMO_Volue_cubic_ang 349.05

PM7_Electron_Affinity_ev 1.72

PM7_Ionization_Energy_ev 12.614

PM7_Energy_Gap_ev 10.894

PM7_Global_Hardness_ev 5.447

PM7_Global_Softness_ev 0.18358729575913346

PM7_Chemical_Potential_ev -7.167

PM7_Electronigativity_ev 7.167

PM7_Back_Donation_Energy_ev -1.36175

PM7_Electrophilicity_ev 4.71506232788691

OPENEYE_Name (5~{R},6~{S},9~{a}~{R})-1,1,2,2,3,3,4,4,6,7,7,8,8,9,9,9~{a}-hexadecafluoro-6-(trifluoromethyl)quinolizine

SMILES C12(C(C(C(C(N1C(C(C(C2(F)F)(F)F)(F)F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)F

Canonical_SMILES FC1(F)N2[C@](F)(C(C(C1(F)F)(F)F)(F)F)C(F)(F)C(C([C@]2(F)C(F)(F)F)(F)F)(F)F

InChI 1/C10F19N/c11-1(12)3(15,16)7(23)4(17,18)2(13,14)6(21,22)10(28,29)30(7)8(24,5(1,19)20)9(25,26)27

InChI_3D 1S/C10F19N/c11-1(12)3(15,16)7(23)4(17,18)2(13,14)6(21,22)10(28,29)30(7)8(24,5(1,19)20)9(25,26)27/t7-,8+/m0/s1

AuxInfo 1/0/N:4,5,2,3,6,7,1,8,10,9,17,18,19,20,13,14,15,16,21,22,23,24,12,25,28,29,30,26,27,11/E:(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(25,26,27)(28,29)/rA:30cCCCCCCCCCCNFFFFFFFFFFFFFFFFFFF/rB:s1;s1;s2;s3;s4;s5;s6;s7;s8;s1s8s9;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s10;/rC:1.7375,-.0088,0;.8685,.5011,0;2.6077,.4925,0;;3.4775,-.0189,0;-.0051,-1.0055,0;3.4717,-1.026,0;.8584,-1.5098,0;2.5959,-1.5215,0;-.2748,-2.8433,0;1.7315,-1.0158,0;2.6018,-.5118,0;.2277,1.2688,0;1.5149,1.2641,0;1.9674,1.2606,0;3.2548,1.2549,0;-.9854,-.1702,0;-.3403,.9403,0;3.8263,.9183,0;4.4612,-.1989,0;-.3518,-1.9435,0;-.989,-.8269,0;4.4577,-.859,0;3.8064,-1.9683,0;1.4955,-2.2806,0;3.2327,-2.2925,0;1.948,-2.2832,0;.4872,-3.4909,0;-1.0368,-2.1958,0;-.9223,-3.6054,0;

Duplicates ChEBI39031_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39031_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39031_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39031_s0.sdf

Formula	C₁₀F₁₉N
MW	495.11
InChIKey	UIOCPFVEDHPJES-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	6.22
logP	5.552
PSA	3.24
MR	54.116
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-894.78195
PM7_Total_Energy_ev	-10262.74434
PM7_Electronic_Energy_ev	-70666.24643
PM7_Dipole_Debye	0.60245
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.614
PM7_LUMO_Energy_ev	-1.72
PM7_COSMO_Area_square_ang	267.88
PM7_COSMO_Volue_cubic_ang	349.05
PM7_Electron_Affinity_ev	1.72
PM7_Ionization_Energy_ev	12.614
PM7_Energy_Gap_ev	10.894
PM7_Global_Hardness_ev	5.447
PM7_Global_Softness_ev	0.18358729575913346
PM7_Chemical_Potential_ev	-7.167
PM7_Electronigativity_ev	7.167
PM7_Back_Donation_Energy_ev	-1.36175
PM7_Electrophilicity_ev	4.71506232788691
OPENEYE_Name	(5~{R},6~{S},9~{a}~{R})-1,1,2,2,3,3,4,4,6,7,7,8,8,9,9,9~{a}-hexadecafluoro-6-(trifluoromethyl)quinolizine
SMILES	C12(C(C(C(C(N1C(C(C(C2(F)F)(F)F)(F)F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)F
Canonical_SMILES	FC1(F)N2[C@](F)(C(C(C1(F)F)(F)F)(F)F)C(F)(F)C(C([C@]2(F)C(F)(F)F)(F)F)(F)F
InChI	1/C10F19N/c11-1(12)3(15,16)7(23)4(17,18)2(13,14)6(21,22)10(28,29)30(7)8(24,5(1,19)20)9(25,26)27
InChI_3D	1S/C10F19N/c11-1(12)3(15,16)7(23)4(17,18)2(13,14)6(21,22)10(28,29)30(7)8(24,5(1,19)20)9(25,26)27/t7-,8+/m0/s1
AuxInfo	1/0/N:4,5,2,3,6,7,1,8,10,9,17,18,19,20,13,14,15,16,21,22,23,24,12,25,28,29,30,26,27,11/E:(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(25,26,27)(28,29)/rA:30cCCCCCCCCCCNFFFFFFFFFFFFFFFFFFF/rB:s1;s1;s2;s3;s4;s5;s6;s7;s8;s1s8s9;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s10;/rC:1.7375,-.0088,0;.8685,.5011,0;2.6077,.4925,0;;3.4775,-.0189,0;-.0051,-1.0055,0;3.4717,-1.026,0;.8584,-1.5098,0;2.5959,-1.5215,0;-.2748,-2.8433,0;1.7315,-1.0158,0;2.6018,-.5118,0;.2277,1.2688,0;1.5149,1.2641,0;1.9674,1.2606,0;3.2548,1.2549,0;-.9854,-.1702,0;-.3403,.9403,0;3.8263,.9183,0;4.4612,-.1989,0;-.3518,-1.9435,0;-.989,-.8269,0;4.4577,-.859,0;3.8064,-1.9683,0;1.4955,-2.2806,0;3.2327,-2.2925,0;1.948,-2.2832,0;.4872,-3.4909,0;-1.0368,-2.1958,0;-.9223,-3.6054,0;
Duplicates	ChEBI39031_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39031_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39031_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39031_s0.sdf