CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193992_p7 (2536555)

Formula C₁₇H₂₄N₅

MW 298.41

InChIKey NJAYZEDPSKBFNU-QUQHIDGINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 22

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 2.24

logP 2.2812

PSA 82.68

MR 95.0975

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 198.272

PM7_Total_Energy_ev -3336.50013

PM7_Electronic_Energy_ev -26141.09093

PM7_Dipole_Debye 24.4388

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.583

PM7_LUMO_Energy_ev -3.501

PM7_COSMO_Area_square_ang 337.61

PM7_COSMO_Volue_cubic_ang 376.34

PM7_Electron_Affinity_ev 3.501

PM7_Ionization_Energy_ev 10.583

PM7_Energy_Gap_ev 7.082

PM7_Global_Hardness_ev 3.541

PM7_Global_Softness_ev 0.2824060999717594

PM7_Chemical_Potential_ev -7.042

PM7_Electronigativity_ev 7.042

PM7_Back_Donation_Energy_ev -0.88525

PM7_Electrophilicity_ev 7.002225924879977

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

SMILES c1cc(ccc1c2c(nc(cn2)N3CCC(CC3)(C)[NH3+])N)C

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

InChI 1/C17H23N5/c1-12-3-5-13(6-4-12)15-16(18)21-14(11-20-15)22-9-7-17(2,19)8-10-22/h3-6,11H,7-10,19H2,1-2H3,(H2,18,21)/p+1/fC17H24N5/h19H,18H2/q+1

InChI_3D 1S/C17H23N5/c1-12-3-5-13(6-4-12)15-16(18)21-14(11-20-15)22-9-7-17(2,19)8-10-22/h3-6,11H,7-10,19H2,1-2H3,(H2,18,21)/p+1

AuxInfo 1/1/N:16,17,3,4,1,2,11,12,13,14,5,7,6,9,8,10,15,21,22,18,19,20/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCNNNNN+HHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;s6;d5;s8;;;s11;s12;s11s12;s7;s15;s5d8;s9d10;s9s13s14;s10;s15;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s21;s21;s22;s22;s22;/rC:2.5958,-1.5012,0;3.4654,.0001,0;3.4657,-2.005,0;4.3353,-.5037,0;;2.6001,-.5012,0;4.3398,-1.5088,0;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;5.2051,-2.01,0;-3.2163,4.1449,0;.8674,-.4976,0;.8674,1.5126,0;-.8675,1.5026,0;3.2529,1.8757,0;-4.3342,2.1956,0;2.1621,-1.75,0;3.4654,.5001,0;3.4635,-2.505,0;4.7679,-.253,0;-.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;4.9545,-2.4427,0;5.4557,-1.5773,0;5.6378,-2.2606,0;-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 CHEMBL5193992_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193992_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193992_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193992_p7.sdf

Formula	C₁₇H₂₄N₅
MW	298.41
InChIKey	NJAYZEDPSKBFNU-QUQHIDGINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	22
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	2.24
logP	2.2812
PSA	82.68
MR	95.0975
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	198.272
PM7_Total_Energy_ev	-3336.50013
PM7_Electronic_Energy_ev	-26141.09093
PM7_Dipole_Debye	24.4388
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.583
PM7_LUMO_Energy_ev	-3.501
PM7_COSMO_Area_square_ang	337.61
PM7_COSMO_Volue_cubic_ang	376.34
PM7_Electron_Affinity_ev	3.501
PM7_Ionization_Energy_ev	10.583
PM7_Energy_Gap_ev	7.082
PM7_Global_Hardness_ev	3.541
PM7_Global_Softness_ev	0.2824060999717594
PM7_Chemical_Potential_ev	-7.042
PM7_Electronigativity_ev	7.042
PM7_Back_Donation_Energy_ev	-0.88525
PM7_Electrophilicity_ev	7.002225924879977
OPENEYE_Name	[1-[6-amino-5-(p-tolyl)pyrazin-2-yl]-4-methyl-4-piperidyl]ammonium
SMILES	c1cc(ccc1c2c(nc(cn2)N3CCC(CC3)(C)[NH3+])N)C
Canonical_SMILES	Cc1ccc(cc1)c1ncc(nc1N)N1CCC(CC1)(C)[NH3+]
InChI	1/C17H23N5/c1-12-3-5-13(6-4-12)15-16(18)21-14(11-20-15)22-9-7-17(2,19)8-10-22/h3-6,11H,7-10,19H2,1-2H3,(H2,18,21)/p+1/fC17H24N5/h19H,18H2/q+1
InChI_3D	1S/C17H23N5/c1-12-3-5-13(6-4-12)15-16(18)21-14(11-20-15)22-9-7-17(2,19)8-10-22/h3-6,11H,7-10,19H2,1-2H3,(H2,18,21)/p+1
AuxInfo	1/1/N:16,17,3,4,1,2,11,12,13,14,5,7,6,9,8,10,15,21,22,18,19,20/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCNNNNN+HHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;s6;d5;s8;;;s11;s12;s11s12;s7;s15;s5d8;s9d10;s9s13s14;s10;s15;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s21;s21;s22;s22;s22;/rC:2.5958,-1.5012,0;3.4654,.0001,0;3.4657,-2.005,0;4.3353,-.5037,0;;2.6001,-.5012,0;4.3398,-1.5088,0;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;5.2051,-2.01,0;-3.2163,4.1449,0;.8674,-.4976,0;.8674,1.5126,0;-.8675,1.5026,0;3.2529,1.8757,0;-4.3342,2.1956,0;2.1621,-1.75,0;3.4654,.5001,0;3.4635,-2.505,0;4.7679,-.253,0;-.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;4.9545,-2.4427,0;5.4557,-1.5773,0;5.6378,-2.2606,0;-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	CHEMBL5193992_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193992_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193992_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193992_p7.sdf