CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196586 (2539392)

Formula C₁₈H₁₄ClN₅O

MW 351.79

InChIKey XDZDPMVJQKADFA-YVLNATIJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 2

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 3.03

logP 4.0202

PSA 85.31

MR 97.3906

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.36485

PM7_Total_Energy_ev -3891.85838

PM7_Electronic_Energy_ev -28627.68212

PM7_Dipole_Debye 3.79104

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.691

PM7_LUMO_Energy_ev -0.966

PM7_COSMO_Area_square_ang 357.16

PM7_COSMO_Volue_cubic_ang 388.77

PM7_Electron_Affinity_ev 0.966

PM7_Ionization_Energy_ev 8.691

PM7_Energy_Gap_ev 7.725

PM7_Global_Hardness_ev 3.8625

PM7_Global_Softness_ev 0.2588996763754045

PM7_Chemical_Potential_ev -4.8285

PM7_Electronigativity_ev 4.8285

PM7_Back_Donation_Energy_ev -0.965625

PM7_Electrophilicity_ev 3.0180468932038833

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

SMILES c1ccc2c(c1)nc3n2cc(nc3N)C(=O)NCc4cccc(c4)Cl

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

InChI 1/C18H14ClN5O/c19-12-5-3-4-11(8-12)9-21-18(25)14-10-24-15-7-2-1-6-13(15)23-17(24)16(20)22-14/h1-8,10H,9H2,(H2,20,22)(H,21,25)/f/h21H,20H2

InChI_3D 1S/C18H14ClN5O/c19-12-5-3-4-11(8-12)9-21-18(25)14-10-24-15-7-2-1-6-13(15)23-17(24)16(20)22-14/h1-8,10H,9H2,(H2,20,22)(H,21,25)

AuxInfo 1/1/N:1,2,3,4,7,5,6,8,18,14,9,12,10,16,11,15,13,17,25,22,23,20,19,21,24/F:m/rA:39nCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;s4d8;d5;d6s10;d7s8;;;s13;d14;s16;s9;s10d13;d15s16;s11s13s14;s15;s17s18;d17;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s18;s18;s22;s22;s23;/rC:;-.3205,-.9605,0;-6.7214,-5.7992,0;-6.0512,-5.0569,0;-.6715,.7607,0;-1.3124,-1.1604,0;-7.7037,-5.586,0;-7.3358,-3.8905,0;-6.3534,-4.1036,0;-1.6599,.5538,0;-1.9803,-.4068,0;-8.0159,-4.6305,0;-3.2868,.5554,0;-3.6518,-1.1492,0;-4.2648,.7681,0;-4.6369,-.9329,0;-5.3103,-1.6722,0;-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;-8.9931,-4.4185,0;.49,.0996,0;.0106,-1.3351,0;-6.5682,-6.2751,0;-5.5626,-5.163,0;-.5139,1.2352,0;-1.4713,-1.6345,0;-8.0388,-5.9571,0;-7.4868,-3.4138,0;-3.4989,-1.6252,0;-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 CHEMBL5196586

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196586.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196586.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196586.sdf

Formula	C₁₈H₁₄ClN₅O
MW	351.79
InChIKey	XDZDPMVJQKADFA-YVLNATIJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	2
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	3.03
logP	4.0202
PSA	85.31
MR	97.3906
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.36485
PM7_Total_Energy_ev	-3891.85838
PM7_Electronic_Energy_ev	-28627.68212
PM7_Dipole_Debye	3.79104
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.691
PM7_LUMO_Energy_ev	-0.966
PM7_COSMO_Area_square_ang	357.16
PM7_COSMO_Volue_cubic_ang	388.77
PM7_Electron_Affinity_ev	0.966
PM7_Ionization_Energy_ev	8.691
PM7_Energy_Gap_ev	7.725
PM7_Global_Hardness_ev	3.8625
PM7_Global_Softness_ev	0.2588996763754045
PM7_Chemical_Potential_ev	-4.8285
PM7_Electronigativity_ev	4.8285
PM7_Back_Donation_Energy_ev	-0.965625
PM7_Electrophilicity_ev	3.0180468932038833
OPENEYE_Name	1-amino-~{N}-[(3-chlorophenyl)methyl]pyrazino[1,2-a]benzimidazole-3-carboxamide
SMILES	c1ccc2c(c1)nc3n2cc(nc3N)C(=O)NCc4cccc(c4)Cl
Canonical_SMILES	Clc1cccc(c1)CNC(=O)c1nc(N)c2n(c1)c1ccccc1n2
InChI	1/C18H14ClN5O/c19-12-5-3-4-11(8-12)9-21-18(25)14-10-24-15-7-2-1-6-13(15)23-17(24)16(20)22-14/h1-8,10H,9H2,(H2,20,22)(H,21,25)/f/h21H,20H2
InChI_3D	1S/C18H14ClN5O/c19-12-5-3-4-11(8-12)9-21-18(25)14-10-24-15-7-2-1-6-13(15)23-17(24)16(20)22-14/h1-8,10H,9H2,(H2,20,22)(H,21,25)
AuxInfo	1/1/N:1,2,3,4,7,5,6,8,18,14,9,12,10,16,11,15,13,17,25,22,23,20,19,21,24/F:m/rA:39nCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;s4d8;d5;d6s10;d7s8;;;s13;d14;s16;s9;s10d13;d15s16;s11s13s14;s15;s17s18;d17;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s18;s18;s22;s22;s23;/rC:;-.3205,-.9605,0;-6.7214,-5.7992,0;-6.0512,-5.0569,0;-.6715,.7607,0;-1.3124,-1.1604,0;-7.7037,-5.586,0;-7.3358,-3.8905,0;-6.3534,-4.1036,0;-1.6599,.5538,0;-1.9803,-.4068,0;-8.0159,-4.6305,0;-3.2868,.5554,0;-3.6518,-1.1492,0;-4.2648,.7681,0;-4.6369,-.9329,0;-5.3103,-1.6722,0;-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;-8.9931,-4.4185,0;.49,.0996,0;.0106,-1.3351,0;-6.5682,-6.2751,0;-5.5626,-5.163,0;-.5139,1.2352,0;-1.4713,-1.6345,0;-8.0388,-5.9571,0;-7.4868,-3.4138,0;-3.4989,-1.6252,0;-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	CHEMBL5196586
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196586.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196586.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196586.sdf