CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192099 (2534466)

Formula C₁₇H₁₂ClN₅O

MW 337.77

InChIKey PIKGYBQWYKWUAW-BUKGPZPNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 1

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 2.97

logP 4.0246

PSA 85.31

MR 94.1216

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 73.21838

PM7_Total_Energy_ev -3742.00043

PM7_Electronic_Energy_ev -26403.95422

PM7_Dipole_Debye 4.94791

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.822

PM7_LUMO_Energy_ev -1.146

PM7_COSMO_Area_square_ang 339.54

PM7_COSMO_Volue_cubic_ang 365.91

PM7_Electron_Affinity_ev 1.146

PM7_Ionization_Energy_ev 8.822

PM7_Energy_Gap_ev 7.676

PM7_Global_Hardness_ev 3.838

PM7_Global_Softness_ev 0.26055237102657636

PM7_Chemical_Potential_ev -4.984

PM7_Electronigativity_ev 4.984

PM7_Back_Donation_Energy_ev -0.9595

PM7_Electrophilicity_ev 3.2360937988535694

OPENEYE_Name 1-amino-~{N}-(4-chlorophenyl)pyrazino[1,2-a]benzimidazole-3-carboxamide

SMILES c1ccc2c(c1)nc3n2cc(nc3N)C(=O)Nc4ccc(cc4)Cl

Canonical_SMILES Clc1ccc(cc1)NC(=O)c1nc(N)c2n(c1)c1ccccc1n2

InChI 1/C17H12ClN5O/c18-10-5-7-11(8-6-10)20-17(24)13-9-23-14-4-2-1-3-12(14)22-16(23)15(19)21-13/h1-9H,(H2,19,21)(H,20,24)/f/h20H,19H2

InChI_3D 1S/C17H12ClN5O/c18-10-5-7-11(8-6-10)20-17(24)13-9-23-14-4-2-1-3-12(14)22-16(23)15(19)21-13/h1-9H,(H2,19,21)(H,20,24)

AuxInfo 1/1/N:1,2,3,4,7,8,5,6,14,12,11,9,16,10,15,13,17,24,21,22,19,18,20,23/E:(5,6)(7,8)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;;;s13;d14;s16;s9d13;d15s16;s10s13s14;s15;s11s17;d17;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s21;s21;s22;/rC:;-.3205,-.9605,0;-.6715,.7607,0;-1.3124,-1.1604,0;-5.3737,-4.3163,0;-6.6564,-3.148,0;-6.0506,-5.0594,0;-7.3333,-3.8911,0;-1.6599,.5538,0;-1.9803,-.4068,0;-5.6801,-3.3643,0;-7.0338,-4.8506,0;-3.2868,.5554,0;-3.6518,-1.1492,0;-4.2648,.7681,0;-4.6369,-.9329,0;-5.3103,-1.6722,0;-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;-7.7072,-5.5899,0;.49,.0996,0;.0106,-1.3351,0;-.5139,1.2352,0;-1.4713,-1.6345,0;-4.8851,-4.4223,0;-6.8075,-2.6714,0;-5.8974,-5.5354,0;-7.8214,-3.783,0;-3.4989,-1.6252,0;-5.0564,1.828,0;-4.2311,2.0905,0;-4.5182,-2.7318,0;

Duplicates CHEMBL5192099

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192099.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192099.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192099.sdf

Formula	C₁₇H₁₂ClN₅O
MW	337.77
InChIKey	PIKGYBQWYKWUAW-BUKGPZPNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	1
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	2.97
logP	4.0246
PSA	85.31
MR	94.1216
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	73.21838
PM7_Total_Energy_ev	-3742.00043
PM7_Electronic_Energy_ev	-26403.95422
PM7_Dipole_Debye	4.94791
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.822
PM7_LUMO_Energy_ev	-1.146
PM7_COSMO_Area_square_ang	339.54
PM7_COSMO_Volue_cubic_ang	365.91
PM7_Electron_Affinity_ev	1.146
PM7_Ionization_Energy_ev	8.822
PM7_Energy_Gap_ev	7.676
PM7_Global_Hardness_ev	3.838
PM7_Global_Softness_ev	0.26055237102657636
PM7_Chemical_Potential_ev	-4.984
PM7_Electronigativity_ev	4.984
PM7_Back_Donation_Energy_ev	-0.9595
PM7_Electrophilicity_ev	3.2360937988535694
OPENEYE_Name	1-amino-~{N}-(4-chlorophenyl)pyrazino[1,2-a]benzimidazole-3-carboxamide
SMILES	c1ccc2c(c1)nc3n2cc(nc3N)C(=O)Nc4ccc(cc4)Cl
Canonical_SMILES	Clc1ccc(cc1)NC(=O)c1nc(N)c2n(c1)c1ccccc1n2
InChI	1/C17H12ClN5O/c18-10-5-7-11(8-6-10)20-17(24)13-9-23-14-4-2-1-3-12(14)22-16(23)15(19)21-13/h1-9H,(H2,19,21)(H,20,24)/f/h20H,19H2
InChI_3D	1S/C17H12ClN5O/c18-10-5-7-11(8-6-10)20-17(24)13-9-23-14-4-2-1-3-12(14)22-16(23)15(19)21-13/h1-9H,(H2,19,21)(H,20,24)
AuxInfo	1/1/N:1,2,3,4,7,8,5,6,14,12,11,9,16,10,15,13,17,24,21,22,19,18,20,23/E:(5,6)(7,8)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;;;s13;d14;s16;s9d13;d15s16;s10s13s14;s15;s11s17;d17;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s21;s21;s22;/rC:;-.3205,-.9605,0;-.6715,.7607,0;-1.3124,-1.1604,0;-5.3737,-4.3163,0;-6.6564,-3.148,0;-6.0506,-5.0594,0;-7.3333,-3.8911,0;-1.6599,.5538,0;-1.9803,-.4068,0;-5.6801,-3.3643,0;-7.0338,-4.8506,0;-3.2868,.5554,0;-3.6518,-1.1492,0;-4.2648,.7681,0;-4.6369,-.9329,0;-5.3103,-1.6722,0;-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;-7.7072,-5.5899,0;.49,.0996,0;.0106,-1.3351,0;-.5139,1.2352,0;-1.4713,-1.6345,0;-4.8851,-4.4223,0;-6.8075,-2.6714,0;-5.8974,-5.5354,0;-7.8214,-3.783,0;-3.4989,-1.6252,0;-5.0564,1.828,0;-4.2311,2.0905,0;-4.5182,-2.7318,0;
Duplicates	CHEMBL5192099
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192099.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192099.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192099.sdf