CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38854 (12517)

Formula C₁₂F₂₇N

MW 671.13

InChIKey RVZRBWKZFJCCIB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 40

Number_Rings 0

Number_Bonds 39

Rotat_Bonds 9

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 9

logP 8.5655

PSA 3.24

MR 64.527

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1312.71938

PM7_Total_Energy_ev -14234.98962

PM7_Electronic_Energy_ev -111275.51291

PM7_Dipole_Debye 0.25165

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.113

PM7_LUMO_Energy_ev -1.632

PM7_COSMO_Area_square_ang 360.21

PM7_COSMO_Volue_cubic_ang 483.58

PM7_Electron_Affinity_ev 1.632

PM7_Ionization_Energy_ev 13.113

PM7_Energy_Gap_ev 11.481

PM7_Global_Hardness_ev 5.7405

PM7_Global_Softness_ev 0.17420085358418255

PM7_Chemical_Potential_ev -7.3725

PM7_Electronigativity_ev 7.3725

PM7_Back_Donation_Energy_ev -1.435125

PM7_Electrophilicity_ev 4.734235367128299

OPENEYE_Name 1,1,2,2,3,3,4,4,4-nonafluoro-~{N},~{N}-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)butan-1-amine

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

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

InChI 1/C12F27N/c13-1(14,7(25,26)27)4(19,20)10(34,35)40(11(36,37)5(21,22)2(15,16)8(28,29)30)12(38,39)6(23,24)3(17,18)9(31,32)33

InChI_3D 1S/C12F27N/c13-1(14,7(25,26)27)4(19,20)10(34,35)40(11(36,37)5(21,22)2(15,16)8(28,29)30)12(38,39)6(23,24)3(17,18)9(31,32)33

AuxInfo 1/0/N:4,5,6,1,2,3,10,11,12,7,8,9,20,21,22,23,24,25,14,15,16,17,18,19,32,33,34,35,36,37,38,39,40,26,27,28,29,30,31,13/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)(25,26,27,28,29,30,31,32,33)(34,35,36,37,38,39)/rA:40nCCCCCCCCCCCCNFFFFFFFFFFFFFFFFFFFFFFFFFFF/rB:;;s1;s2;s3;s1;s2;s3;s4;s5;s6;s7s8s9;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;-3,-1.7321,0;-3,1.7321,0;1,0,0;-3.5,-2.5981,0;-3.5,2.5981,0;-1,0,0;-2.5,-.866,0;-2.5,.866,0;2,0,0;-4,-3.4641,0;-4,3.4641,0;-2,0,0;0,-1,0;0,1,0;-3.866,-1.2321,0;-2.134,-2.2321,0;-2.134,2.2321,0;-3.866,1.2321,0;1,1,0;1,-1,0;-2.634,-3.0981,0;-4.366,-2.0981,0;-4.366,2.0981,0;-2.634,3.0981,0;-1,-1,0;-1,1,0;-3.366,-.366,0;-1.634,-1.366,0;-1.634,1.366,0;-3.366,.366,0;2,1,0;2,-1,0;3,0,0;-3.134,-3.9641,0;-4.866,-2.9641,0;-4.5,-4.3301,0;-4.866,2.9641,0;-3.134,3.9641,0;-4.5,4.3301,0;

Duplicates ChEBI38854

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38854.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38854.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38854.sdf

Formula	C₁₂F₂₇N
MW	671.13
InChIKey	RVZRBWKZFJCCIB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	40
Number_Rings	0
Number_Bonds	39
Rotat_Bonds	9
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	9
logP	8.5655
PSA	3.24
MR	64.527
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1312.71938
PM7_Total_Energy_ev	-14234.98962
PM7_Electronic_Energy_ev	-111275.51291
PM7_Dipole_Debye	0.25165
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.113
PM7_LUMO_Energy_ev	-1.632
PM7_COSMO_Area_square_ang	360.21
PM7_COSMO_Volue_cubic_ang	483.58
PM7_Electron_Affinity_ev	1.632
PM7_Ionization_Energy_ev	13.113
PM7_Energy_Gap_ev	11.481
PM7_Global_Hardness_ev	5.7405
PM7_Global_Softness_ev	0.17420085358418255
PM7_Chemical_Potential_ev	-7.3725
PM7_Electronigativity_ev	7.3725
PM7_Back_Donation_Energy_ev	-1.435125
PM7_Electrophilicity_ev	4.734235367128299
OPENEYE_Name	1,1,2,2,3,3,4,4,4-nonafluoro-~{N},~{N}-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)butan-1-amine
SMILES	C(C(C(F)(F)F)(F)F)(C(N(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Canonical_SMILES	FC(C(C(C(F)(F)F)(F)F)(F)F)(N(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)F
InChI	1/C12F27N/c13-1(14,7(25,26)27)4(19,20)10(34,35)40(11(36,37)5(21,22)2(15,16)8(28,29)30)12(38,39)6(23,24)3(17,18)9(31,32)33
InChI_3D	1S/C12F27N/c13-1(14,7(25,26)27)4(19,20)10(34,35)40(11(36,37)5(21,22)2(15,16)8(28,29)30)12(38,39)6(23,24)3(17,18)9(31,32)33
AuxInfo	1/0/N:4,5,6,1,2,3,10,11,12,7,8,9,20,21,22,23,24,25,14,15,16,17,18,19,32,33,34,35,36,37,38,39,40,26,27,28,29,30,31,13/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)(25,26,27,28,29,30,31,32,33)(34,35,36,37,38,39)/rA:40nCCCCCCCCCCCCNFFFFFFFFFFFFFFFFFFFFFFFFFFF/rB:;;s1;s2;s3;s1;s2;s3;s4;s5;s6;s7s8s9;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;-3,-1.7321,0;-3,1.7321,0;1,0,0;-3.5,-2.5981,0;-3.5,2.5981,0;-1,0,0;-2.5,-.866,0;-2.5,.866,0;2,0,0;-4,-3.4641,0;-4,3.4641,0;-2,0,0;0,-1,0;0,1,0;-3.866,-1.2321,0;-2.134,-2.2321,0;-2.134,2.2321,0;-3.866,1.2321,0;1,1,0;1,-1,0;-2.634,-3.0981,0;-4.366,-2.0981,0;-4.366,2.0981,0;-2.634,3.0981,0;-1,-1,0;-1,1,0;-3.366,-.366,0;-1.634,-1.366,0;-1.634,1.366,0;-3.366,.366,0;2,1,0;2,-1,0;3,0,0;-3.134,-3.9641,0;-4.866,-2.9641,0;-4.5,-4.3301,0;-4.866,2.9641,0;-3.134,3.9641,0;-4.5,4.3301,0;
Duplicates	ChEBI38854
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38854.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38854.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38854.sdf