CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195521_p7 (2538253)

Formula C₁₆H₂₁ClN₅

MW 318.83

InChIKey IZPVVLAMCLTXKF-USSPNZJJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 45

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 2.56

logP 2.6262

PSA 82.68

MR 95.1415

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 200.26193

PM7_Total_Energy_ev -3439.82627

PM7_Electronic_Energy_ev -26085.23764

PM7_Dipole_Debye 29.77539

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.845

PM7_LUMO_Energy_ev -3.593

PM7_COSMO_Area_square_ang 338.22

PM7_COSMO_Volue_cubic_ang 379.6

PM7_Electron_Affinity_ev 3.593

PM7_Ionization_Energy_ev 10.845

PM7_Energy_Gap_ev 7.252

PM7_Global_Hardness_ev 3.626

PM7_Global_Softness_ev 0.27578599007170435

PM7_Chemical_Potential_ev -7.219

PM7_Electronigativity_ev 7.219

PM7_Back_Donation_Energy_ev -0.9065

PM7_Electrophilicity_ev 7.186150165471594

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

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

Canonical_SMILES Clc1ccc(cc1)c1ncc(nc1N)N1CCC(CC1)(C)[NH3+]

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)/p+1/fC16H21ClN5/h19H,18H2/q+1

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)/p+1

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:43nCCCCCCCCCCCCCCCCNNNNN+ClHHHHHHHHHHHHHHHHHHHHH/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;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;-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;.8674,-.4976,0;.8674,1.5126,0;-.8675,1.5026,0;3.2529,1.8757,0;-4.3342,2.1956,0;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;-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 CHEMBL5195521_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195521_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195521_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195521_p7.sdf

Formula	C₁₆H₂₁ClN₅
MW	318.83
InChIKey	IZPVVLAMCLTXKF-USSPNZJJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	45
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	2.56
logP	2.6262
PSA	82.68
MR	95.1415
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	200.26193
PM7_Total_Energy_ev	-3439.82627
PM7_Electronic_Energy_ev	-26085.23764
PM7_Dipole_Debye	29.77539
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.845
PM7_LUMO_Energy_ev	-3.593
PM7_COSMO_Area_square_ang	338.22
PM7_COSMO_Volue_cubic_ang	379.6
PM7_Electron_Affinity_ev	3.593
PM7_Ionization_Energy_ev	10.845
PM7_Energy_Gap_ev	7.252
PM7_Global_Hardness_ev	3.626
PM7_Global_Softness_ev	0.27578599007170435
PM7_Chemical_Potential_ev	-7.219
PM7_Electronigativity_ev	7.219
PM7_Back_Donation_Energy_ev	-0.9065
PM7_Electrophilicity_ev	7.186150165471594
OPENEYE_Name	[1-[6-amino-5-(4-chlorophenyl)pyrazin-2-yl]-4-methyl-4-piperidyl]ammonium
SMILES	c1cc(ccc1c2c(nc(cn2)N3CCC(CC3)(C)[NH3+])N)Cl
Canonical_SMILES	Clc1ccc(cc1)c1ncc(nc1N)N1CCC(CC1)(C)[NH3+]
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)/p+1/fC16H21ClN5/h19H,18H2/q+1
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)/p+1
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:43nCCCCCCCCCCCCCCCCNNNNN+ClHHHHHHHHHHHHHHHHHHHHH/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;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;-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;.8674,-.4976,0;.8674,1.5126,0;-.8675,1.5026,0;3.2529,1.8757,0;-4.3342,2.1956,0;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;-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	CHEMBL5195521_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195521_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195521_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195521_p7.sdf