CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197374_p0 (2540241)

Formula C₁₇H₂₀F₃N₅

MW 351.38

InChIKey WAVOCBZZLJOLKZ-QVUQFMIFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.85

logP 4.4087

PSA 81.06

MR 93.8758

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.57313

PM7_Total_Energy_ev -4686.29733

PM7_Electronic_Energy_ev -34308.41434

PM7_Dipole_Debye 5.00246

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.414

PM7_LUMO_Energy_ev -0.585

PM7_COSMO_Area_square_ang 345.27

PM7_COSMO_Volue_cubic_ang 400.52

PM7_Electron_Affinity_ev 0.585

PM7_Ionization_Energy_ev 8.414

PM7_Energy_Gap_ev 7.829

PM7_Global_Hardness_ev 3.9145

PM7_Global_Softness_ev 0.2554604674926555

PM7_Chemical_Potential_ev -4.4995

PM7_Electronigativity_ev 4.4995

PM7_Back_Donation_Energy_ev -0.978625

PM7_Electrophilicity_ev 2.585962479243837

OPENEYE_Name 6-(4-amino-4-methyl-1-piperidyl)-3-[2-(trifluoromethyl)phenyl]pyrazin-2-amine

SMILES c1ccc(c(c1)c2c(nc(cn2)N3CCC(CC3)(C)N)N)C(F)(F)F

Canonical_SMILES Nc1nc(cnc1c1ccccc1C(F)(F)F)N1CCC(CC1)(C)N

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)/f/h21H2

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)

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:45nCCCCCCCCCCCCCCCCCNNNNNFFFHHHHHHHHHHHHHHHHHHHH/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;/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;-1.7483,3.0078,0;-2.6114,1.5027,0;-.8763,2.5077,0;-1.7395,1.0026,0;-2.6114,2.5028,0;-4.3342,2.1956,0;2.3795,-2.3836,0;.8674,-.4976,0;.8674,1.5126,0;-.8675,1.5026,0;3.2529,1.8757,0;-3.2163,4.1449,0;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;-2.0715,3.3893,0;-1.4284,3.392,0;-2.7815,1.0326,0;-3.1039,1.5891,0;-.7076,2.9784,0;-.3833,2.4242,0;-1.4185,.6193,0;-2.0605,.6193,0;-4.2465,1.7033,0;-4.422,2.6878,0;-4.8265,2.1078,0;3.2543,2.3757,0;3.6852,1.6245,0;-3.709,4.2298,0;-2.8964,4.5292,0;

Duplicates CHEMBL5197374_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197374_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197374_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197374_p0.sdf

Formula	C₁₇H₂₀F₃N₅
MW	351.38
InChIKey	WAVOCBZZLJOLKZ-QVUQFMIFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.85
logP	4.4087
PSA	81.06
MR	93.8758
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.57313
PM7_Total_Energy_ev	-4686.29733
PM7_Electronic_Energy_ev	-34308.41434
PM7_Dipole_Debye	5.00246
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.414
PM7_LUMO_Energy_ev	-0.585
PM7_COSMO_Area_square_ang	345.27
PM7_COSMO_Volue_cubic_ang	400.52
PM7_Electron_Affinity_ev	0.585
PM7_Ionization_Energy_ev	8.414
PM7_Energy_Gap_ev	7.829
PM7_Global_Hardness_ev	3.9145
PM7_Global_Softness_ev	0.2554604674926555
PM7_Chemical_Potential_ev	-4.4995
PM7_Electronigativity_ev	4.4995
PM7_Back_Donation_Energy_ev	-0.978625
PM7_Electrophilicity_ev	2.585962479243837
OPENEYE_Name	6-(4-amino-4-methyl-1-piperidyl)-3-[2-(trifluoromethyl)phenyl]pyrazin-2-amine
SMILES	c1ccc(c(c1)c2c(nc(cn2)N3CCC(CC3)(C)N)N)C(F)(F)F
Canonical_SMILES	Nc1nc(cnc1c1ccccc1C(F)(F)F)N1CCC(CC1)(C)N
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)/f/h21H2
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)
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:45nCCCCCCCCCCCCCCCCCNNNNNFFFHHHHHHHHHHHHHHHHHHHH/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;/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;-1.7483,3.0078,0;-2.6114,1.5027,0;-.8763,2.5077,0;-1.7395,1.0026,0;-2.6114,2.5028,0;-4.3342,2.1956,0;2.3795,-2.3836,0;.8674,-.4976,0;.8674,1.5126,0;-.8675,1.5026,0;3.2529,1.8757,0;-3.2163,4.1449,0;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;-2.0715,3.3893,0;-1.4284,3.392,0;-2.7815,1.0326,0;-3.1039,1.5891,0;-.7076,2.9784,0;-.3833,2.4242,0;-1.4185,.6193,0;-2.0605,.6193,0;-4.2465,1.7033,0;-4.422,2.6878,0;-4.8265,2.1078,0;3.2543,2.3757,0;3.6852,1.6245,0;-3.709,4.2298,0;-2.8964,4.5292,0;
Duplicates	CHEMBL5197374_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197374_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197374_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197374_p0.sdf