CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197374_p7 (2540242)

Formula C₁₇H₂₁F₃N₅

MW 352.39

InChIKey WAVOCBZZLJOLKZ-MVCSVKLQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.85

logP 2.9916

PSA 82.68

MR 95.1335

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.97888

PM7_Total_Energy_ev -4693.32931

PM7_Electronic_Energy_ev -34844.62337

PM7_Dipole_Debye 25.35036

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.047

PM7_LUMO_Energy_ev -3.538

PM7_COSMO_Area_square_ang 345.01

PM7_COSMO_Volue_cubic_ang 403.22

PM7_Electron_Affinity_ev 3.538

PM7_Ionization_Energy_ev 11.047

PM7_Energy_Gap_ev 7.509

PM7_Global_Hardness_ev 3.7545

PM7_Global_Softness_ev 0.26634705020641897

PM7_Chemical_Potential_ev -7.2925

PM7_Electronigativity_ev 7.2925

PM7_Back_Donation_Energy_ev -0.938625

PM7_Electrophilicity_ev 7.082242142762019

OPENEYE_Name [1-[6-amino-5-[2-(trifluoromethyl)phenyl]pyrazin-2-yl]-4-methyl-4-piperidyl]ammonium

SMILES c1ccc(c(c1)c2c(nc(cn2)N3CCC(CC3)(C)[NH3+])N)C(F)(F)F

Canonical_SMILES Nc1nc(cnc1c1ccccc1C(F)(F)F)N1CCC(CC1)(C)[NH3+]

InChI 1/C17H20F3N5/c1-16(22)6-8-25(9-7-16)13-10-23-14(15(21)24-13)11-4-2-3-5-12(11)17(18,19)20/h2-5,10H,6-9,22H2,1H3,(H2,21,24)/p+1/fC17H21F3N5/h22H,21H2/q+1

InChI_3D 1S/C17H20F3N5/c1-16(22)6-8-25(9-7-16)13-10-23-14(15(21)24-13)11-4-2-3-5-12(11)17(18,19)20/h2-5,10H,6-9,22H2,1H3,(H2,21,24)/p+1

AuxInfo 1/1/N:16,1,2,3,4,11,12,13,14,5,6,7,9,8,10,15,17,23,24,25,21,22,18,19,20/E:(6,7)(8,9)(18,19,20)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCNNNNN+FFFHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;s6;d5;s8;;;s11;s12;s11s12;s15;s7;s5d8;s9d10;s9s13s14;s10;s15;s17;s17;s17;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s21;s21;s22;s22;s22;/rC:4.9843,-.8743,0;4.9887,-1.8743,0;4.1189,-.3731,0;4.119,-2.3783,0;;3.2491,-.8771,0;3.2448,-1.8822,0;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-2.6114,1.5027,0;-1.7483,3.0078,0;-1.7395,1.0026,0;-.8763,2.5077,0;-2.6114,2.5028,0;-3.2163,4.1449,0;2.3795,-2.3836,0;.8674,-.4976,0;.8674,1.5126,0;-.8675,1.5026,0;3.2529,1.8757,0;-4.3342,2.1956,0;2.8809,-3.2488,0;1.8782,-1.5183,0;1.5143,-2.8849,0;5.4169,-.6236,0;5.4225,-2.123,0;4.1188,.1269,0;4.1212,-2.8783,0;-.4327,-.2506,0;-3.1039,1.5891,0;-2.7815,1.0326,0;-1.4284,3.392,0;-2.0715,3.3893,0;-2.0605,.6193,0;-1.4185,.6193,0;-.3833,2.4242,0;-.7076,2.9784,0;-2.7471,4.3177,0;-3.6855,3.9721,0;-3.3891,4.6141,0;3.2543,2.3757,0;3.6852,1.6245,0;-4.422,2.6878,0;-4.2465,1.7033,0;-4.8265,2.1078,0;

Duplicates CHEMBL5197374_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197374_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197374_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197374_p7.sdf

Formula	C₁₇H₂₁F₃N₅
MW	352.39
InChIKey	WAVOCBZZLJOLKZ-MVCSVKLQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.85
logP	2.9916
PSA	82.68
MR	95.1335
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.97888
PM7_Total_Energy_ev	-4693.32931
PM7_Electronic_Energy_ev	-34844.62337
PM7_Dipole_Debye	25.35036
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.047
PM7_LUMO_Energy_ev	-3.538
PM7_COSMO_Area_square_ang	345.01
PM7_COSMO_Volue_cubic_ang	403.22
PM7_Electron_Affinity_ev	3.538
PM7_Ionization_Energy_ev	11.047
PM7_Energy_Gap_ev	7.509
PM7_Global_Hardness_ev	3.7545
PM7_Global_Softness_ev	0.26634705020641897
PM7_Chemical_Potential_ev	-7.2925
PM7_Electronigativity_ev	7.2925
PM7_Back_Donation_Energy_ev	-0.938625
PM7_Electrophilicity_ev	7.082242142762019
OPENEYE_Name	[1-[6-amino-5-[2-(trifluoromethyl)phenyl]pyrazin-2-yl]-4-methyl-4-piperidyl]ammonium
SMILES	c1ccc(c(c1)c2c(nc(cn2)N3CCC(CC3)(C)[NH3+])N)C(F)(F)F
Canonical_SMILES	Nc1nc(cnc1c1ccccc1C(F)(F)F)N1CCC(CC1)(C)[NH3+]
InChI	1/C17H20F3N5/c1-16(22)6-8-25(9-7-16)13-10-23-14(15(21)24-13)11-4-2-3-5-12(11)17(18,19)20/h2-5,10H,6-9,22H2,1H3,(H2,21,24)/p+1/fC17H21F3N5/h22H,21H2/q+1
InChI_3D	1S/C17H20F3N5/c1-16(22)6-8-25(9-7-16)13-10-23-14(15(21)24-13)11-4-2-3-5-12(11)17(18,19)20/h2-5,10H,6-9,22H2,1H3,(H2,21,24)/p+1
AuxInfo	1/1/N:16,1,2,3,4,11,12,13,14,5,6,7,9,8,10,15,17,23,24,25,21,22,18,19,20/E:(6,7)(8,9)(18,19,20)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCNNNNN+FFFHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;s6;d5;s8;;;s11;s12;s11s12;s15;s7;s5d8;s9d10;s9s13s14;s10;s15;s17;s17;s17;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s21;s21;s22;s22;s22;/rC:4.9843,-.8743,0;4.9887,-1.8743,0;4.1189,-.3731,0;4.119,-2.3783,0;;3.2491,-.8771,0;3.2448,-1.8822,0;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-2.6114,1.5027,0;-1.7483,3.0078,0;-1.7395,1.0026,0;-.8763,2.5077,0;-2.6114,2.5028,0;-3.2163,4.1449,0;2.3795,-2.3836,0;.8674,-.4976,0;.8674,1.5126,0;-.8675,1.5026,0;3.2529,1.8757,0;-4.3342,2.1956,0;2.8809,-3.2488,0;1.8782,-1.5183,0;1.5143,-2.8849,0;5.4169,-.6236,0;5.4225,-2.123,0;4.1188,.1269,0;4.1212,-2.8783,0;-.4327,-.2506,0;-3.1039,1.5891,0;-2.7815,1.0326,0;-1.4284,3.392,0;-2.0715,3.3893,0;-2.0605,.6193,0;-1.4185,.6193,0;-.3833,2.4242,0;-.7076,2.9784,0;-2.7471,4.3177,0;-3.6855,3.9721,0;-3.3891,4.6141,0;3.2543,2.3757,0;3.6852,1.6245,0;-4.422,2.6878,0;-4.2465,1.7033,0;-4.8265,2.1078,0;
Duplicates	CHEMBL5197374_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197374_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197374_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197374_p7.sdf