CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38850 (12513)

Formula C₉F₂₁N

MW 521.1

InChIKey JAJLKEVKNDUJBG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 31

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

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 2

XLogP3 0

XLogP 6.98

logP 6.6596

PSA 3.24

MR 49.686

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1017.09034

PM7_Total_Energy_ev -11071.95995

PM7_Electronic_Energy_ev -75745.00056

PM7_Dipole_Debye 0.70048

PM7_Point_Group C3

PM7_HOMO_Energy_ev -13.325

PM7_LUMO_Energy_ev -1.729

PM7_COSMO_Area_square_ang 288.75

PM7_COSMO_Volue_cubic_ang 375.93

PM7_Electron_Affinity_ev 1.729

PM7_Ionization_Energy_ev 13.325

PM7_Energy_Gap_ev 11.596

PM7_Global_Hardness_ev 5.798

PM7_Global_Softness_ev 0.17247326664367024

PM7_Chemical_Potential_ev -7.527

PM7_Electronigativity_ev 7.527

PM7_Back_Donation_Energy_ev -1.4495

PM7_Electrophilicity_ev 4.88579932735426

OPENEYE_Name 1,1,2,2,3,3,3-heptafluoro-~{N},~{N}-bis(1,1,2,2,3,3,3-heptafluoropropyl)propan-1-amine

SMILES C(C(N(C(C(C(F)(F)F)(F)F)(F)F)C(C(C(F)(F)F)(F)F)(F)F)(F)F)(C(F)(F)F)(F)F

Canonical_SMILES FC(C(C(F)(F)F)(F)F)(N(C(C(C(F)(F)F)(F)F)(F)F)C(C(C(F)(F)F)(F)F)(F)F)F

InChI 1/C9F21N/c10-1(11,4(16,17)18)7(25,26)31(8(27,28)2(12,13)5(19,20)21)9(29,30)3(14,15)6(22,23)24

InChI_3D 1S/C9F21N/c10-1(11,4(16,17)18)7(25,26)31(8(27,28)2(12,13)5(19,20)21)9(29,30)3(14,15)6(22,23)24

AuxInfo 1/0/N:1,2,3,7,8,9,4,5,6,11,12,13,14,15,16,23,24,25,26,27,28,29,30,31,17,18,19,20,21,22,10/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12,13,14,15)(16,17,18,19,20,21,22,23,24)(25,26,27,28,29,30)/rA:31nCCCCCCCCCNFFFFFFFFFFFFFFFFFFFFF/rB:;;s1;s2;s3;s1;s2;s3;s4s5s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;3,1.7321,0;3,-1.7321,0;1,0,0;2.5,.866,0;2.5,-.866,0;-1,0,0;3.5,2.5981,0;3.5,-2.5981,0;2,0,0;0,-1,0;0,1,0;2.134,2.2321,0;3.866,1.2321,0;3.866,-1.2321,0;2.134,-2.2321,0;1,1,0;1,-1,0;3.366,.366,0;1.634,1.366,0;1.634,-1.366,0;3.366,-.366,0;-1,-1,0;-1,1,0;-2,0,0;2.634,3.0981,0;4.366,2.0981,0;4,3.4641,0;4.366,-2.0981,0;2.634,-3.0981,0;4,-3.4641,0;

Duplicates ChEBI38850

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38850.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38850.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38850.sdf

Formula	C₉F₂₁N
MW	521.1
InChIKey	JAJLKEVKNDUJBG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	31
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
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	2
XLogP3	0
XLogP	6.98
logP	6.6596
PSA	3.24
MR	49.686
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1017.09034
PM7_Total_Energy_ev	-11071.95995
PM7_Electronic_Energy_ev	-75745.00056
PM7_Dipole_Debye	0.70048
PM7_Point_Group	C3
PM7_HOMO_Energy_ev	-13.325
PM7_LUMO_Energy_ev	-1.729
PM7_COSMO_Area_square_ang	288.75
PM7_COSMO_Volue_cubic_ang	375.93
PM7_Electron_Affinity_ev	1.729
PM7_Ionization_Energy_ev	13.325
PM7_Energy_Gap_ev	11.596
PM7_Global_Hardness_ev	5.798
PM7_Global_Softness_ev	0.17247326664367024
PM7_Chemical_Potential_ev	-7.527
PM7_Electronigativity_ev	7.527
PM7_Back_Donation_Energy_ev	-1.4495
PM7_Electrophilicity_ev	4.88579932735426
OPENEYE_Name	1,1,2,2,3,3,3-heptafluoro-~{N},~{N}-bis(1,1,2,2,3,3,3-heptafluoropropyl)propan-1-amine
SMILES	C(C(N(C(C(C(F)(F)F)(F)F)(F)F)C(C(C(F)(F)F)(F)F)(F)F)(F)F)(C(F)(F)F)(F)F
Canonical_SMILES	FC(C(C(F)(F)F)(F)F)(N(C(C(C(F)(F)F)(F)F)(F)F)C(C(C(F)(F)F)(F)F)(F)F)F
InChI	1/C9F21N/c10-1(11,4(16,17)18)7(25,26)31(8(27,28)2(12,13)5(19,20)21)9(29,30)3(14,15)6(22,23)24
InChI_3D	1S/C9F21N/c10-1(11,4(16,17)18)7(25,26)31(8(27,28)2(12,13)5(19,20)21)9(29,30)3(14,15)6(22,23)24
AuxInfo	1/0/N:1,2,3,7,8,9,4,5,6,11,12,13,14,15,16,23,24,25,26,27,28,29,30,31,17,18,19,20,21,22,10/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12,13,14,15)(16,17,18,19,20,21,22,23,24)(25,26,27,28,29,30)/rA:31nCCCCCCCCCNFFFFFFFFFFFFFFFFFFFFF/rB:;;s1;s2;s3;s1;s2;s3;s4s5s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;3,1.7321,0;3,-1.7321,0;1,0,0;2.5,.866,0;2.5,-.866,0;-1,0,0;3.5,2.5981,0;3.5,-2.5981,0;2,0,0;0,-1,0;0,1,0;2.134,2.2321,0;3.866,1.2321,0;3.866,-1.2321,0;2.134,-2.2321,0;1,1,0;1,-1,0;3.366,.366,0;1.634,1.366,0;1.634,-1.366,0;3.366,-.366,0;-1,-1,0;-1,1,0;-2,0,0;2.634,3.0981,0;4.366,2.0981,0;4,3.4641,0;4.366,-2.0981,0;2.634,-3.0981,0;4,-3.4641,0;
Duplicates	ChEBI38850
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38850.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38850.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38850.sdf