CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38865 (12522)

Formula C₁₂F₂₃N

MW 595.14

InChIKey WDWGWHKCNGASHA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 36

Number_Rings 2

Number_Bonds 37

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 2

XLogP3 0

XLogP 7.14

logP 6.8226

PSA 3.24

MR 64.01

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1090.64125

PM7_Total_Energy_ev -12371.40587

PM7_Electronic_Energy_ev -92107.34028

PM7_Dipole_Debye 0.66239

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.85

PM7_LUMO_Energy_ev -1.593

PM7_COSMO_Area_square_ang 315.42

PM7_COSMO_Volue_cubic_ang 421.42

PM7_Electron_Affinity_ev 1.593

PM7_Ionization_Energy_ev 12.85

PM7_Energy_Gap_ev 11.257

PM7_Global_Hardness_ev 5.6285

PM7_Global_Softness_ev 0.17766722927955939

PM7_Chemical_Potential_ev -7.2215

PM7_Electronigativity_ev 7.2215

PM7_Back_Donation_Energy_ev -1.407125

PM7_Electrophilicity_ev 4.632678533357022

OPENEYE_Name 1-[1,2,2,3,3,4,5,5,6,6-decafluoro-4-(trifluoromethyl)cyclohexyl]-2,2,3,3,4,4,5,5,6,6-decafluoro-piperidine

SMILES C1(C(C(C(C(C1(F)F)(F)F)(N2C(C(C(C(C2(F)F)(F)F)(F)F)(F)F)(F)F)F)(F)F)(F)F)(C(F)(F)F)F

Canonical_SMILES F[C@]1(N2C(F)(F)C(F)(F)C(C(C2(F)F)(F)F)(F)F)C(F)(F)C(F)(F)[C@](C(C1(F)F)(F)F)(F)C(F)(F)F

InChI 1/C12F23N/c13-1(10(29,30)31)2(14,15)5(20,21)9(28,6(22,23)3(1,16)17)36-11(32,33)7(24,25)4(18,19)8(26,27)12(36,34)35

InChI_3D 1S/C12F23N/c13-1(10(29,30)31)2(14,15)5(20,21)9(28,6(22,23)3(1,16)17)36-11(32,33)7(24,25)4(18,19)8(26,27)12(36,34)35/t1-,9+

AuxInfo 1/0/N:1,3,4,7,5,6,8,9,2,12,10,11,14,16,17,18,19,24,25,20,21,22,23,26,27,28,29,15,34,35,36,30,31,32,33,13/E:(2,3)(5,6)(7,8)(11,12)(14,15,16,17)(18,19)(20,21,22,23)(24,25,26,27)(29,30,31)(32,33,34,35)/rA:36nCCCCCCCCCCCCNFFFFFFFFFFFFFFFFFFFFFFF/rB:;s1;s1;s2s3;s2s4;;s7;s7;s8;s9;s1;s2s10s11;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:1.2805,5.3034,0;0,3.7604,0;.2945,5.4704,0;1.628,4.3602,0;-.3475,4.7036,0;.9895,3.5839,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.2702,7.0534,0;0,2.0104,0;2.2645,5.4819,0;-.9845,3.5848,0;-.573,5.9678,0;.6319,6.4117,0;2.4911,4.8653,0;2.2768,3.5993,0;-1.2121,4.2011,0;-.9918,5.4684,0;1.8585,3.089,0;.6494,2.6435,0;.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;.2703,7.0475,0;2.2702,7.0593,0;1.2644,8.0534,0;

Duplicates ChEBI38865

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38865.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38865.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38865.sdf

Formula	C₁₂F₂₃N
MW	595.14
InChIKey	WDWGWHKCNGASHA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	36
Number_Rings	2
Number_Bonds	37
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	2
XLogP3	0
XLogP	7.14
logP	6.8226
PSA	3.24
MR	64.01
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1090.64125
PM7_Total_Energy_ev	-12371.40587
PM7_Electronic_Energy_ev	-92107.34028
PM7_Dipole_Debye	0.66239
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.85
PM7_LUMO_Energy_ev	-1.593
PM7_COSMO_Area_square_ang	315.42
PM7_COSMO_Volue_cubic_ang	421.42
PM7_Electron_Affinity_ev	1.593
PM7_Ionization_Energy_ev	12.85
PM7_Energy_Gap_ev	11.257
PM7_Global_Hardness_ev	5.6285
PM7_Global_Softness_ev	0.17766722927955939
PM7_Chemical_Potential_ev	-7.2215
PM7_Electronigativity_ev	7.2215
PM7_Back_Donation_Energy_ev	-1.407125
PM7_Electrophilicity_ev	4.632678533357022
OPENEYE_Name	1-[1,2,2,3,3,4,5,5,6,6-decafluoro-4-(trifluoromethyl)cyclohexyl]-2,2,3,3,4,4,5,5,6,6-decafluoro-piperidine
SMILES	C1(C(C(C(C(C1(F)F)(F)F)(N2C(C(C(C(C2(F)F)(F)F)(F)F)(F)F)(F)F)F)(F)F)(F)F)(C(F)(F)F)F
Canonical_SMILES	F[C@]1(N2C(F)(F)C(F)(F)C(C(C2(F)F)(F)F)(F)F)C(F)(F)C(F)(F)[C@](C(C1(F)F)(F)F)(F)C(F)(F)F
InChI	1/C12F23N/c13-1(10(29,30)31)2(14,15)5(20,21)9(28,6(22,23)3(1,16)17)36-11(32,33)7(24,25)4(18,19)8(26,27)12(36,34)35
InChI_3D	1S/C12F23N/c13-1(10(29,30)31)2(14,15)5(20,21)9(28,6(22,23)3(1,16)17)36-11(32,33)7(24,25)4(18,19)8(26,27)12(36,34)35/t1-,9+
AuxInfo	1/0/N:1,3,4,7,5,6,8,9,2,12,10,11,14,16,17,18,19,24,25,20,21,22,23,26,27,28,29,15,34,35,36,30,31,32,33,13/E:(2,3)(5,6)(7,8)(11,12)(14,15,16,17)(18,19)(20,21,22,23)(24,25,26,27)(29,30,31)(32,33,34,35)/rA:36nCCCCCCCCCCCCNFFFFFFFFFFFFFFFFFFFFFFF/rB:;s1;s1;s2s3;s2s4;;s7;s7;s8;s9;s1;s2s10s11;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:1.2805,5.3034,0;0,3.7604,0;.2945,5.4704,0;1.628,4.3602,0;-.3475,4.7036,0;.9895,3.5839,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.2702,7.0534,0;0,2.0104,0;2.2645,5.4819,0;-.9845,3.5848,0;-.573,5.9678,0;.6319,6.4117,0;2.4911,4.8653,0;2.2768,3.5993,0;-1.2121,4.2011,0;-.9918,5.4684,0;1.8585,3.089,0;.6494,2.6435,0;.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;.2703,7.0475,0;2.2702,7.0593,0;1.2644,8.0534,0;
Duplicates	ChEBI38865
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38865.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38865.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38865.sdf