CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39016 (12595)

Formula C₇F₁₅N

MW 383.08

InChIKey USAAEUHMVCSUQS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 1

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 0

XLogP3 0

XLogP 4.94

logP 4.4865

PSA 3.24

MR 41.491

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -714.9218

PM7_Total_Energy_ev -8031.76992

PM7_Electronic_Energy_ev -46213.81956

PM7_Dipole_Debye 0.58786

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.229

PM7_LUMO_Energy_ev -1.469

PM7_COSMO_Area_square_ang 232.18

PM7_COSMO_Volue_cubic_ang 277.53

PM7_Electron_Affinity_ev 1.469

PM7_Ionization_Energy_ev 13.229

PM7_Energy_Gap_ev 11.76

PM7_Global_Hardness_ev 5.88

PM7_Global_Softness_ev 0.17006802721088435

PM7_Chemical_Potential_ev -7.349

PM7_Electronigativity_ev 7.349

PM7_Back_Donation_Energy_ev -1.47

PM7_Electrophilicity_ev 4.592500085034014

OPENEYE_Name 2,2,3,3,4,4,5,5,6,6-decafluoro-1-(1,1,2,2,2-pentafluoroethyl)piperidine

SMILES C1(C(C(N(C(C1(F)F)(F)F)C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F

Canonical_SMILES FC(C(N1C(F)(F)C(F)(F)C(C(C1(F)F)(F)F)(F)F)(F)F)(F)F

InChI 1/C7F15N/c8-1(9)2(10,11)5(17,18)23(6(19,20)3(1,12)13)7(21,22)4(14,15)16

InChI_3D 1S/C7F15N/c8-1(9)2(10,11)5(17,18)23(6(19,20)3(1,12)13)7(21,22)4(14,15)16

AuxInfo 1/0/N:1,2,3,7,4,5,6,9,10,11,12,13,14,21,22,23,15,16,17,18,19,20,8/E:(2,3)(5,6)(8,9)(10,11,12,13)(14,15,16)(17,18,19,20)(21,22)/rA:23nCCCCCCCNFFFFFFFFFFFFFFF/rB:s1;s1;s2;s3;;s6;s4s5s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,3.7604,0;0,4.7604,0;0,2.0104,0;.642,-.7667,0;-.642,-.7667,0;-1.2077,-.4429,0;-1.8525,.6702,0;1.8525,.6702,0;1.2077,-.4429,0;-1.852,1.3271,0;-1.2132,2.441,0;1.2132,2.441,0;1.852,1.3271,0;1,3.7604,0;-1,3.7604,0;-1,4.7604,0;1,4.7604,0;0,5.7604,0;

Duplicates ChEBI39016

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39016.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39016.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39016.sdf

Formula	C₇F₁₅N
MW	383.08
InChIKey	USAAEUHMVCSUQS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	1
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	0
XLogP3	0
XLogP	4.94
logP	4.4865
PSA	3.24
MR	41.491
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-714.9218
PM7_Total_Energy_ev	-8031.76992
PM7_Electronic_Energy_ev	-46213.81956
PM7_Dipole_Debye	0.58786
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.229
PM7_LUMO_Energy_ev	-1.469
PM7_COSMO_Area_square_ang	232.18
PM7_COSMO_Volue_cubic_ang	277.53
PM7_Electron_Affinity_ev	1.469
PM7_Ionization_Energy_ev	13.229
PM7_Energy_Gap_ev	11.76
PM7_Global_Hardness_ev	5.88
PM7_Global_Softness_ev	0.17006802721088435
PM7_Chemical_Potential_ev	-7.349
PM7_Electronigativity_ev	7.349
PM7_Back_Donation_Energy_ev	-1.47
PM7_Electrophilicity_ev	4.592500085034014
OPENEYE_Name	2,2,3,3,4,4,5,5,6,6-decafluoro-1-(1,1,2,2,2-pentafluoroethyl)piperidine
SMILES	C1(C(C(N(C(C1(F)F)(F)F)C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F
Canonical_SMILES	FC(C(N1C(F)(F)C(F)(F)C(C(C1(F)F)(F)F)(F)F)(F)F)(F)F
InChI	1/C7F15N/c8-1(9)2(10,11)5(17,18)23(6(19,20)3(1,12)13)7(21,22)4(14,15)16
InChI_3D	1S/C7F15N/c8-1(9)2(10,11)5(17,18)23(6(19,20)3(1,12)13)7(21,22)4(14,15)16
AuxInfo	1/0/N:1,2,3,7,4,5,6,9,10,11,12,13,14,21,22,23,15,16,17,18,19,20,8/E:(2,3)(5,6)(8,9)(10,11,12,13)(14,15,16)(17,18,19,20)(21,22)/rA:23nCCCCCCCNFFFFFFFFFFFFFFF/rB:s1;s1;s2;s3;;s6;s4s5s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,3.7604,0;0,4.7604,0;0,2.0104,0;.642,-.7667,0;-.642,-.7667,0;-1.2077,-.4429,0;-1.8525,.6702,0;1.8525,.6702,0;1.2077,-.4429,0;-1.852,1.3271,0;-1.2132,2.441,0;1.2132,2.441,0;1.852,1.3271,0;1,3.7604,0;-1,3.7604,0;-1,4.7604,0;1,4.7604,0;0,5.7604,0;
Duplicates	ChEBI39016
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39016.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39016.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39016.sdf