CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193992_p0 (2536554)

Formula C₁₇H₂₃N₅

MW 297.4

InChIKey NJAYZEDPSKBFNU-DZQCGVKKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 22

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 2.24

logP 3.6983

PSA 81.06

MR 93.8398

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 54.20141

PM7_Total_Energy_ev -3329.44156

PM7_Electronic_Energy_ev -25698.37099

PM7_Dipole_Debye 4.15321

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.132

PM7_LUMO_Energy_ev -0.21

PM7_COSMO_Area_square_ang 336.36

PM7_COSMO_Volue_cubic_ang 374.29

PM7_Electron_Affinity_ev 0.21

PM7_Ionization_Energy_ev 8.132

PM7_Energy_Gap_ev 7.922

PM7_Global_Hardness_ev 3.961

PM7_Global_Softness_ev 0.25246149962130776

PM7_Chemical_Potential_ev -4.171

PM7_Electronigativity_ev 4.171

PM7_Back_Donation_Energy_ev -0.99025

PM7_Electrophilicity_ev 2.1960667760666497

OPENEYE_Name 6-(4-amino-4-methyl-1-piperidyl)-3-(p-tolyl)pyrazin-2-amine

SMILES c1cc(ccc1c2c(nc(cn2)N3CCC(CC3)(C)N)N)C

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

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)/f/h18H2

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)

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:45nCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-1.7483,3.0078,0;-2.6114,1.5027,0;-.8763,2.5077,0;-1.7395,1.0026,0;-2.6114,2.5028,0;5.2051,-2.01,0;-4.3342,2.1956,0;.8674,-.4976,0;.8674,1.5126,0;-.8675,1.5026,0;3.2529,1.8757,0;-3.2163,4.1449,0;2.1621,-1.75,0;3.4654,.5001,0;3.4635,-2.505,0;4.7679,-.253,0;-.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;4.9545,-2.4427,0;5.4557,-1.5773,0;5.6378,-2.2606,0;-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 CHEMBL5193992_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193992_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193992_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193992_p0.sdf

Formula	C₁₇H₂₃N₅
MW	297.4
InChIKey	NJAYZEDPSKBFNU-DZQCGVKKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	22
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	2.24
logP	3.6983
PSA	81.06
MR	93.8398
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	54.20141
PM7_Total_Energy_ev	-3329.44156
PM7_Electronic_Energy_ev	-25698.37099
PM7_Dipole_Debye	4.15321
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.132
PM7_LUMO_Energy_ev	-0.21
PM7_COSMO_Area_square_ang	336.36
PM7_COSMO_Volue_cubic_ang	374.29
PM7_Electron_Affinity_ev	0.21
PM7_Ionization_Energy_ev	8.132
PM7_Energy_Gap_ev	7.922
PM7_Global_Hardness_ev	3.961
PM7_Global_Softness_ev	0.25246149962130776
PM7_Chemical_Potential_ev	-4.171
PM7_Electronigativity_ev	4.171
PM7_Back_Donation_Energy_ev	-0.99025
PM7_Electrophilicity_ev	2.1960667760666497
OPENEYE_Name	6-(4-amino-4-methyl-1-piperidyl)-3-(p-tolyl)pyrazin-2-amine
SMILES	c1cc(ccc1c2c(nc(cn2)N3CCC(CC3)(C)N)N)C
Canonical_SMILES	Cc1ccc(cc1)c1ncc(nc1N)N1CCC(CC1)(C)N
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)/f/h18H2
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)
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:45nCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-1.7483,3.0078,0;-2.6114,1.5027,0;-.8763,2.5077,0;-1.7395,1.0026,0;-2.6114,2.5028,0;5.2051,-2.01,0;-4.3342,2.1956,0;.8674,-.4976,0;.8674,1.5126,0;-.8675,1.5026,0;3.2529,1.8757,0;-3.2163,4.1449,0;2.1621,-1.75,0;3.4654,.5001,0;3.4635,-2.505,0;4.7679,-.253,0;-.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;4.9545,-2.4427,0;5.4557,-1.5773,0;5.6378,-2.2606,0;-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	CHEMBL5193992_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193992_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193992_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193992_p0.sdf