CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193176_p0 (2535648)

Formula C₁₇H₂₀N₆

MW 308.39

InChIKey HSEKOUCHDKFTQZ-SDRQFZCRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.71

logP 3.26158

PSA 104.85

MR 93.5888

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 93.84847

PM7_Total_Energy_ev -3474.31451

PM7_Electronic_Energy_ev -26249.79647

PM7_Dipole_Debye 9.75091

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.516

PM7_LUMO_Energy_ev -0.873

PM7_COSMO_Area_square_ang 342.27

PM7_COSMO_Volue_cubic_ang 383.71

PM7_Electron_Affinity_ev 0.873

PM7_Ionization_Energy_ev 8.516

PM7_Energy_Gap_ev 7.643

PM7_Global_Hardness_ev 3.8215

PM7_Global_Softness_ev 0.2616773518251995

PM7_Chemical_Potential_ev -4.6945

PM7_Electronigativity_ev 4.6945

PM7_Back_Donation_Energy_ev -0.955375

PM7_Electrophilicity_ev 2.8834659492345938

OPENEYE_Name 4-[3-amino-5-(4-amino-4-methyl-1-piperidyl)pyrazin-2-yl]benzonitrile

SMILES C(#N)c1ccc(cc1)c2c(nc(cn2)N3CCC(CC3)(C)N)N

Canonical_SMILES N#Cc1ccc(cc1)c1ncc(nc1N)N1CCC(CC1)(C)N

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)/f/h19H2

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)

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:43nCCCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHHHHHHHH/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;/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;-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;6.0705,-2.5112,0;.8674,-.4976,0;.8674,1.5126,0;-.8675,1.5026,0;3.2529,1.8757,0;-3.2163,4.1449,0;3.4745,-2.5101,0;4.7778,-.26,0;2.1721,-1.757,0;3.4764,.495,0;-.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 CHEMBL5193176_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193176_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193176_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193176_p0.sdf

Formula	C₁₇H₂₀N₆
MW	308.39
InChIKey	HSEKOUCHDKFTQZ-SDRQFZCRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.71
logP	3.26158
PSA	104.85
MR	93.5888
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	93.84847
PM7_Total_Energy_ev	-3474.31451
PM7_Electronic_Energy_ev	-26249.79647
PM7_Dipole_Debye	9.75091
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.516
PM7_LUMO_Energy_ev	-0.873
PM7_COSMO_Area_square_ang	342.27
PM7_COSMO_Volue_cubic_ang	383.71
PM7_Electron_Affinity_ev	0.873
PM7_Ionization_Energy_ev	8.516
PM7_Energy_Gap_ev	7.643
PM7_Global_Hardness_ev	3.8215
PM7_Global_Softness_ev	0.2616773518251995
PM7_Chemical_Potential_ev	-4.6945
PM7_Electronigativity_ev	4.6945
PM7_Back_Donation_Energy_ev	-0.955375
PM7_Electrophilicity_ev	2.8834659492345938
OPENEYE_Name	4-[3-amino-5-(4-amino-4-methyl-1-piperidyl)pyrazin-2-yl]benzonitrile
SMILES	C(#N)c1ccc(cc1)c2c(nc(cn2)N3CCC(CC3)(C)N)N
Canonical_SMILES	N#Cc1ccc(cc1)c1ncc(nc1N)N1CCC(CC1)(C)N
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)/f/h19H2
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)
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:43nCCCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHHHHHHHH/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;/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;-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;6.0705,-2.5112,0;.8674,-.4976,0;.8674,1.5126,0;-.8675,1.5026,0;3.2529,1.8757,0;-3.2163,4.1449,0;3.4745,-2.5101,0;4.7778,-.26,0;2.1721,-1.757,0;3.4764,.495,0;-.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	CHEMBL5193176_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193176_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193176_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193176_p0.sdf