CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39030 (12601)

Formula C₁₀F₁₉N

MW 495.11

InChIKey ZYYBBMCBAFICKK-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 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 1

XLogP3 0

XLogP 6.25

logP 5.552

PSA 3.24

MR 54.116

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -883.62103

PM7_Total_Energy_ev -10262.28264

PM7_Electronic_Energy_ev -69846.34792

PM7_Dipole_Debye 0.79388

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.964

PM7_LUMO_Energy_ev -1.421

PM7_COSMO_Area_square_ang 271.62

PM7_COSMO_Volue_cubic_ang 355.07

PM7_Electron_Affinity_ev 1.421

PM7_Ionization_Energy_ev 12.964

PM7_Energy_Gap_ev 11.543

PM7_Global_Hardness_ev 5.7715

PM7_Global_Softness_ev 0.17326518236160443

PM7_Chemical_Potential_ev -7.1925

PM7_Electronigativity_ev 7.1925

PM7_Back_Donation_Energy_ev -1.442875

PM7_Electrophilicity_ev 4.481682080048515

OPENEYE_Name 2,2,3,3,4,4,5,5-octafluoro-1-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)pyrrolidine

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

Canonical_SMILES FC1(N2C(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)F

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

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

AuxInfo 1/0/N:6,4,5,2,3,7,8,1,9,10,21,22,17,18,19,20,13,14,15,16,23,24,25,26,12,27,28,29,30,11/E:(2,3)(4,5)(6,7)(9,10)(11,12)(13,14,15,16)(17,18,19,20)(21,22,23,24)(26,27,28,29)/rA:30nCCCCCCCCCCNFFFFFFFFFFFFFFFFFFF/rB:s1;s1;s2;s3;s4s5;;s7;s7;s8;s1s9s10;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:.4981,3.2926,0;.151,4.2305,0;1.4829,3.1185,0;.7952,5.0021,0;2.1271,3.8902,0;1.7865,4.8359,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.5008,1.5426,0;-.4861,3.1155,0;-.7128,3.7266,0;-.4944,4.9943,0;2.3497,2.6199,0;1.1414,2.1787,0;-.073,5.4982,0;1.1312,5.944,0;2.9938,4.3889,0;2.7703,3.1245,0;1.7821,5.8359,0;2.7713,5.01,0;.1037,-.9946,0;-.9785,-.2062,0;1.9793,-.2095,0;.8962,-.9944,0;-1.2203,.5456,0;-.8077,1.8171,0;1.8142,1.8173,0;2.2261,.5435,0;

Duplicates ChEBI39030

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39030.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39030.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39030.sdf

Formula	C₁₀F₁₉N
MW	495.11
InChIKey	ZYYBBMCBAFICKK-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	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	1
XLogP3	0
XLogP	6.25
logP	5.552
PSA	3.24
MR	54.116
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-883.62103
PM7_Total_Energy_ev	-10262.28264
PM7_Electronic_Energy_ev	-69846.34792
PM7_Dipole_Debye	0.79388
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.964
PM7_LUMO_Energy_ev	-1.421
PM7_COSMO_Area_square_ang	271.62
PM7_COSMO_Volue_cubic_ang	355.07
PM7_Electron_Affinity_ev	1.421
PM7_Ionization_Energy_ev	12.964
PM7_Energy_Gap_ev	11.543
PM7_Global_Hardness_ev	5.7715
PM7_Global_Softness_ev	0.17326518236160443
PM7_Chemical_Potential_ev	-7.1925
PM7_Electronigativity_ev	7.1925
PM7_Back_Donation_Energy_ev	-1.442875
PM7_Electrophilicity_ev	4.481682080048515
OPENEYE_Name	2,2,3,3,4,4,5,5-octafluoro-1-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)pyrrolidine
SMILES	C1(C(C(C(C(C1(F)F)(F)F)(F)F)(F)F)(F)F)(N2C(C(C(C2(F)F)(F)F)(F)F)(F)F)F
Canonical_SMILES	FC1(N2C(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)F
InChI	1/C10F19N/c11-1(12)2(13,14)4(17,18)8(25,5(19,20)3(1,15)16)30-9(26,27)6(21,22)7(23,24)10(30,28)29
InChI_3D	1S/C10F19N/c11-1(12)2(13,14)4(17,18)8(25,5(19,20)3(1,15)16)30-9(26,27)6(21,22)7(23,24)10(30,28)29
AuxInfo	1/0/N:6,4,5,2,3,7,8,1,9,10,21,22,17,18,19,20,13,14,15,16,23,24,25,26,12,27,28,29,30,11/E:(2,3)(4,5)(6,7)(9,10)(11,12)(13,14,15,16)(17,18,19,20)(21,22,23,24)(26,27,28,29)/rA:30nCCCCCCCCCCNFFFFFFFFFFFFFFFFFFF/rB:s1;s1;s2;s3;s4s5;;s7;s7;s8;s1s9s10;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:.4981,3.2926,0;.151,4.2305,0;1.4829,3.1185,0;.7952,5.0021,0;2.1271,3.8902,0;1.7865,4.8359,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.5008,1.5426,0;-.4861,3.1155,0;-.7128,3.7266,0;-.4944,4.9943,0;2.3497,2.6199,0;1.1414,2.1787,0;-.073,5.4982,0;1.1312,5.944,0;2.9938,4.3889,0;2.7703,3.1245,0;1.7821,5.8359,0;2.7713,5.01,0;.1037,-.9946,0;-.9785,-.2062,0;1.9793,-.2095,0;.8962,-.9944,0;-1.2203,.5456,0;-.8077,1.8171,0;1.8142,1.8173,0;2.2261,.5435,0;
Duplicates	ChEBI39030
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39030.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39030.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39030.sdf