CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195521_p0 (2538252)

Formula C₁₆H₂₀ClN₅

MW 317.82

InChIKey IZPVVLAMCLTXKF-DZQCGVKKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 44

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 2.56

logP 4.0433

PSA 81.06

MR 93.8838

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 54.04166

PM7_Total_Energy_ev -3432.86018

PM7_Electronic_Energy_ev -25647.96263

PM7_Dipole_Debye 7.26027

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.368

PM7_LUMO_Energy_ev -0.539

PM7_COSMO_Area_square_ang 337.03

PM7_COSMO_Volue_cubic_ang 377.71

PM7_Electron_Affinity_ev 0.539

PM7_Ionization_Energy_ev 8.368

PM7_Energy_Gap_ev 7.829

PM7_Global_Hardness_ev 3.9145

PM7_Global_Softness_ev 0.2554604674926555

PM7_Chemical_Potential_ev -4.4535

PM7_Electronigativity_ev 4.4535

PM7_Back_Donation_Energy_ev -0.978625

PM7_Electrophilicity_ev 2.533358315238217

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

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

Canonical_SMILES Clc1ccc(cc1)c1ncc(nc1N)N1CCC(CC1)(C)N

InChI 1/C16H20ClN5/c1-16(19)6-8-22(9-7-16)13-10-20-14(15(18)21-13)11-2-4-12(17)5-3-11/h2-5,10H,6-9,19H2,1H3,(H2,18,21)/f/h18H2

InChI_3D 1S/C16H20ClN5/c1-16(19)6-8-22(9-7-16)13-10-20-14(15(18)21-13)11-2-4-12(17)5-3-11/h2-5,10H,6-9,19H2,1H3,(H2,18,21)

AuxInfo 1/1/N:16,1,2,3,4,11,12,13,14,5,6,7,9,8,10,15,22,20,21,17,18,19/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCNNNNNClHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;s6;d5;s8;;;s11;s12;s11s12;s15;s5d8;s9d10;s9s13s14;s10;s15;s7;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s20;s20;s21;s21;/rC:3.4654,.0001,0;2.5958,-1.5012,0;4.3353,-.5037,0;3.4657,-2.005,0;;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;-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;5.2051,-2.01,0;3.4654,.5001,0;2.1621,-1.75,0;4.7679,-.253,0;3.4635,-2.505,0;-.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 CHEMBL5195521_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195521_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195521_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195521_p0.sdf

Formula	C₁₆H₂₀ClN₅
MW	317.82
InChIKey	IZPVVLAMCLTXKF-DZQCGVKKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	44
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	2.56
logP	4.0433
PSA	81.06
MR	93.8838
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	54.04166
PM7_Total_Energy_ev	-3432.86018
PM7_Electronic_Energy_ev	-25647.96263
PM7_Dipole_Debye	7.26027
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.368
PM7_LUMO_Energy_ev	-0.539
PM7_COSMO_Area_square_ang	337.03
PM7_COSMO_Volue_cubic_ang	377.71
PM7_Electron_Affinity_ev	0.539
PM7_Ionization_Energy_ev	8.368
PM7_Energy_Gap_ev	7.829
PM7_Global_Hardness_ev	3.9145
PM7_Global_Softness_ev	0.2554604674926555
PM7_Chemical_Potential_ev	-4.4535
PM7_Electronigativity_ev	4.4535
PM7_Back_Donation_Energy_ev	-0.978625
PM7_Electrophilicity_ev	2.533358315238217
OPENEYE_Name	6-(4-amino-4-methyl-1-piperidyl)-3-(4-chlorophenyl)pyrazin-2-amine
SMILES	c1cc(ccc1c2c(nc(cn2)N3CCC(CC3)(C)N)N)Cl
Canonical_SMILES	Clc1ccc(cc1)c1ncc(nc1N)N1CCC(CC1)(C)N
InChI	1/C16H20ClN5/c1-16(19)6-8-22(9-7-16)13-10-20-14(15(18)21-13)11-2-4-12(17)5-3-11/h2-5,10H,6-9,19H2,1H3,(H2,18,21)/f/h18H2
InChI_3D	1S/C16H20ClN5/c1-16(19)6-8-22(9-7-16)13-10-20-14(15(18)21-13)11-2-4-12(17)5-3-11/h2-5,10H,6-9,19H2,1H3,(H2,18,21)
AuxInfo	1/1/N:16,1,2,3,4,11,12,13,14,5,6,7,9,8,10,15,22,20,21,17,18,19/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCNNNNNClHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;s6;d5;s8;;;s11;s12;s11s12;s15;s5d8;s9d10;s9s13s14;s10;s15;s7;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s20;s20;s21;s21;/rC:3.4654,.0001,0;2.5958,-1.5012,0;4.3353,-.5037,0;3.4657,-2.005,0;;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;-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;5.2051,-2.01,0;3.4654,.5001,0;2.1621,-1.75,0;4.7679,-.253,0;3.4635,-2.505,0;-.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	CHEMBL5195521_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195521_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195521_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195521_p0.sdf