CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198502 (2541423)

Formula C₁₉H₁₆ClN₅O

MW 365.82

InChIKey NEBGFABBLQXFDT-NRMKOEJHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.12

logP 4.0627

PSA 85.31

MR 102.198

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.5637

PM7_Total_Energy_ev -4041.88547

PM7_Electronic_Energy_ev -31175.09759

PM7_Dipole_Debye 2.05859

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.64

PM7_LUMO_Energy_ev -0.92

PM7_COSMO_Area_square_ang 363.74

PM7_COSMO_Volue_cubic_ang 419.61

PM7_Electron_Affinity_ev 0.92

PM7_Ionization_Energy_ev 8.64

PM7_Energy_Gap_ev 7.72

PM7_Global_Hardness_ev 3.86

PM7_Global_Softness_ev 0.25906735751295334

PM7_Chemical_Potential_ev -4.78

PM7_Electronigativity_ev 4.78

PM7_Back_Donation_Energy_ev -0.965

PM7_Electrophilicity_ev 2.959637305699482

OPENEYE_Name 1-amino-~{N}-[2-(3-chlorophenyl)ethyl]pyrazino[1,2-a]benzimidazole-3-carboxamide

SMILES c1ccc2c(c1)nc3n2cc(nc3N)C(=O)NCCc4cccc(c4)Cl

Canonical_SMILES Clc1cccc(c1)CCNC(=O)c1nc(N)c2n(c1)c1ccccc1n2

InChI 1/C19H16ClN5O/c20-13-5-3-4-12(10-13)8-9-22-19(26)15-11-25-16-7-2-1-6-14(16)24-18(25)17(21)23-15/h1-7,10-11H,8-9H2,(H2,21,23)(H,22,26)/f/h22H,21H2

InChI_3D 1S/C19H16ClN5O/c20-13-5-3-4-12(10-13)8-9-22-19(26)15-11-25-16-7-2-1-6-14(16)24-18(25)17(21)23-15/h1-7,10-11H,8-9H2,(H2,21,23)(H,22,26)

AuxInfo 1/1/N:1,2,3,4,7,5,6,18,19,8,14,9,12,10,16,11,15,13,17,26,23,24,21,20,22,25/F:m/rA:42nCCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;s4d8;d5;d6s10;d7s8;;;s13;d14;s16;s9;s18;s10d13;d15s16;s11s13s14;s15;s17s19;d17;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s18;s18;s19;s19;s23;s23;s24;/rC:;-.3205,-.9605,0;-7.3947,-6.5385,0;-6.7246,-5.7962,0;-.6715,.7607,0;-1.3124,-1.1604,0;-8.3771,-6.3253,0;-8.0091,-4.6298,0;-7.0268,-4.8429,0;-1.6599,.5538,0;-1.9803,-.4068,0;-8.6892,-5.3699,0;-3.2868,.5554,0;-3.6518,-1.1492,0;-4.2648,.7681,0;-4.6369,-.9329,0;-5.3103,-1.6722,0;-6.3534,-4.1036,0;-5.6801,-3.3643,0;-2.4768,1.1478,0;-4.9434,.0258,0;-2.9803,-.4033,0;-4.568,1.721,0;-5.0067,-2.625,0;-6.2872,-1.4587,0;-9.6665,-5.1578,0;.49,.0996,0;.0106,-1.3351,0;-7.2416,-7.0144,0;-6.236,-5.9023,0;-.5139,1.2352,0;-1.4713,-1.6345,0;-8.7121,-6.6964,0;-8.1602,-4.1531,0;-3.4989,-1.6252,0;-6.7231,-3.767,0;-5.9838,-4.4403,0;-6.0497,-3.0276,0;-5.3104,-3.701,0;-5.0564,1.828,0;-4.2311,2.0905,0;-4.5182,-2.7318,0;

Duplicates CHEMBL5198502

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198502.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198502.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198502.sdf

Formula	C₁₉H₁₆ClN₅O
MW	365.82
InChIKey	NEBGFABBLQXFDT-NRMKOEJHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.12
logP	4.0627
PSA	85.31
MR	102.198
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.5637
PM7_Total_Energy_ev	-4041.88547
PM7_Electronic_Energy_ev	-31175.09759
PM7_Dipole_Debye	2.05859
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.64
PM7_LUMO_Energy_ev	-0.92
PM7_COSMO_Area_square_ang	363.74
PM7_COSMO_Volue_cubic_ang	419.61
PM7_Electron_Affinity_ev	0.92
PM7_Ionization_Energy_ev	8.64
PM7_Energy_Gap_ev	7.72
PM7_Global_Hardness_ev	3.86
PM7_Global_Softness_ev	0.25906735751295334
PM7_Chemical_Potential_ev	-4.78
PM7_Electronigativity_ev	4.78
PM7_Back_Donation_Energy_ev	-0.965
PM7_Electrophilicity_ev	2.959637305699482
OPENEYE_Name	1-amino-~{N}-[2-(3-chlorophenyl)ethyl]pyrazino[1,2-a]benzimidazole-3-carboxamide
SMILES	c1ccc2c(c1)nc3n2cc(nc3N)C(=O)NCCc4cccc(c4)Cl
Canonical_SMILES	Clc1cccc(c1)CCNC(=O)c1nc(N)c2n(c1)c1ccccc1n2
InChI	1/C19H16ClN5O/c20-13-5-3-4-12(10-13)8-9-22-19(26)15-11-25-16-7-2-1-6-14(16)24-18(25)17(21)23-15/h1-7,10-11H,8-9H2,(H2,21,23)(H,22,26)/f/h22H,21H2
InChI_3D	1S/C19H16ClN5O/c20-13-5-3-4-12(10-13)8-9-22-19(26)15-11-25-16-7-2-1-6-14(16)24-18(25)17(21)23-15/h1-7,10-11H,8-9H2,(H2,21,23)(H,22,26)
AuxInfo	1/1/N:1,2,3,4,7,5,6,18,19,8,14,9,12,10,16,11,15,13,17,26,23,24,21,20,22,25/F:m/rA:42nCCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;s4d8;d5;d6s10;d7s8;;;s13;d14;s16;s9;s18;s10d13;d15s16;s11s13s14;s15;s17s19;d17;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s18;s18;s19;s19;s23;s23;s24;/rC:;-.3205,-.9605,0;-7.3947,-6.5385,0;-6.7246,-5.7962,0;-.6715,.7607,0;-1.3124,-1.1604,0;-8.3771,-6.3253,0;-8.0091,-4.6298,0;-7.0268,-4.8429,0;-1.6599,.5538,0;-1.9803,-.4068,0;-8.6892,-5.3699,0;-3.2868,.5554,0;-3.6518,-1.1492,0;-4.2648,.7681,0;-4.6369,-.9329,0;-5.3103,-1.6722,0;-6.3534,-4.1036,0;-5.6801,-3.3643,0;-2.4768,1.1478,0;-4.9434,.0258,0;-2.9803,-.4033,0;-4.568,1.721,0;-5.0067,-2.625,0;-6.2872,-1.4587,0;-9.6665,-5.1578,0;.49,.0996,0;.0106,-1.3351,0;-7.2416,-7.0144,0;-6.236,-5.9023,0;-.5139,1.2352,0;-1.4713,-1.6345,0;-8.7121,-6.6964,0;-8.1602,-4.1531,0;-3.4989,-1.6252,0;-6.7231,-3.767,0;-5.9838,-4.4403,0;-6.0497,-3.0276,0;-5.3104,-3.701,0;-5.0564,1.828,0;-4.2311,2.0905,0;-4.5182,-2.7318,0;
Duplicates	CHEMBL5198502
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198502.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198502.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198502.sdf