CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193176_p7 (2535649)

Formula C₁₇H₂₁N₆

MW 309.39

InChIKey HSEKOUCHDKFTQZ-ZUQUCIIYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.71

logP 1.84448

PSA 106.47

MR 94.8465

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 241.37711

PM7_Total_Energy_ev -3481.22429

PM7_Electronic_Energy_ev -26687.01686

PM7_Dipole_Debye 31.23882

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.061

PM7_LUMO_Energy_ev -3.649

PM7_COSMO_Area_square_ang 343.74

PM7_COSMO_Volue_cubic_ang 385.63

PM7_Electron_Affinity_ev 3.649

PM7_Ionization_Energy_ev 11.061

PM7_Energy_Gap_ev 7.412

PM7_Global_Hardness_ev 3.706

PM7_Global_Softness_ev 0.26983270372369134

PM7_Chemical_Potential_ev -7.355

PM7_Electronigativity_ev 7.355

PM7_Back_Donation_Energy_ev -0.9265

PM7_Electrophilicity_ev 7.2984383432271995

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

SMILES C(#N)c1ccc(cc1)c2c(nc(cn2)N3CCC(CC3)(C)[NH3+])N

Canonical_SMILES N#Cc1ccc(cc1)c1ncc(nc1N)N1CCC(CC1)(C)[NH3+]

InChI 1/C17H20N6/c1-17(20)6-8-23(9-7-17)14-11-21-15(16(19)22-14)13-4-2-12(10-18)3-5-13/h2-5,11H,6-9,20H2,1H3,(H2,19,22)/p+1/fC17H21N6/h20H,19H2/q+1

InChI_3D 1S/C17H20N6/c1-17(20)6-8-23(9-7-17)14-11-21-15(16(19)22-14)13-4-2-12(10-18)3-5-13/h2-5,11H,6-9,20H2,1H3,(H2,19,22)/p+1

AuxInfo 1/1/N:17,2,3,4,5,12,13,14,15,1,6,7,8,10,9,11,16,18,22,23,19,20,21/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCNNNNNN+HHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;s1s2d3;s4d5;s8;d6;s9;;;s12;s13;s12s13;s16;t1;s6d9;s10d11;s10s14s15;s11;s16;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s22;s22;s23;s23;s23;/rC:5.2051,-2.01,0;3.4745,-2.0101,0;4.3441,-.5088,0;2.6047,-1.5063,0;3.4743,-.005,0;;4.3398,-1.5088,0;2.6001,-.5012,0;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;6.0705,-2.5112,0;.8674,-.4976,0;.8674,1.5126,0;-.8675,1.5026,0;3.2529,1.8757,0;-4.3342,2.1956,0;3.4745,-2.5101,0;4.7778,-.26,0;2.1721,-1.757,0;3.4764,.495,0;-.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 CHEMBL5193176_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193176_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193176_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193176_p7.sdf

Formula	C₁₇H₂₁N₆
MW	309.39
InChIKey	HSEKOUCHDKFTQZ-ZUQUCIIYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.71
logP	1.84448
PSA	106.47
MR	94.8465
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	241.37711
PM7_Total_Energy_ev	-3481.22429
PM7_Electronic_Energy_ev	-26687.01686
PM7_Dipole_Debye	31.23882
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.061
PM7_LUMO_Energy_ev	-3.649
PM7_COSMO_Area_square_ang	343.74
PM7_COSMO_Volue_cubic_ang	385.63
PM7_Electron_Affinity_ev	3.649
PM7_Ionization_Energy_ev	11.061
PM7_Energy_Gap_ev	7.412
PM7_Global_Hardness_ev	3.706
PM7_Global_Softness_ev	0.26983270372369134
PM7_Chemical_Potential_ev	-7.355
PM7_Electronigativity_ev	7.355
PM7_Back_Donation_Energy_ev	-0.9265
PM7_Electrophilicity_ev	7.2984383432271995
OPENEYE_Name	[1-[6-amino-5-(4-cyanophenyl)pyrazin-2-yl]-4-methyl-4-piperidyl]ammonium
SMILES	C(#N)c1ccc(cc1)c2c(nc(cn2)N3CCC(CC3)(C)[NH3+])N
Canonical_SMILES	N#Cc1ccc(cc1)c1ncc(nc1N)N1CCC(CC1)(C)[NH3+]
InChI	1/C17H20N6/c1-17(20)6-8-23(9-7-17)14-11-21-15(16(19)22-14)13-4-2-12(10-18)3-5-13/h2-5,11H,6-9,20H2,1H3,(H2,19,22)/p+1/fC17H21N6/h20H,19H2/q+1
InChI_3D	1S/C17H20N6/c1-17(20)6-8-23(9-7-17)14-11-21-15(16(19)22-14)13-4-2-12(10-18)3-5-13/h2-5,11H,6-9,20H2,1H3,(H2,19,22)/p+1
AuxInfo	1/1/N:17,2,3,4,5,12,13,14,15,1,6,7,8,10,9,11,16,18,22,23,19,20,21/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCNNNNNN+HHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;s1s2d3;s4d5;s8;d6;s9;;;s12;s13;s12s13;s16;t1;s6d9;s10d11;s10s14s15;s11;s16;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s22;s22;s23;s23;s23;/rC:5.2051,-2.01,0;3.4745,-2.0101,0;4.3441,-.5088,0;2.6047,-1.5063,0;3.4743,-.005,0;;4.3398,-1.5088,0;2.6001,-.5012,0;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;6.0705,-2.5112,0;.8674,-.4976,0;.8674,1.5126,0;-.8675,1.5026,0;3.2529,1.8757,0;-4.3342,2.1956,0;3.4745,-2.5101,0;4.7778,-.26,0;2.1721,-1.757,0;3.4764,.495,0;-.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	CHEMBL5193176_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193176_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193176_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193176_p7.sdf