CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197159 (2540008)

Formula C₁₈H₁₆N₆O

MW 332.36

InChIKey KANSMJOWONNNKU-WNVDMVQFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.31

logP 2.8043

PSA 98.2

MR 94.9826

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.20412

PM7_Total_Energy_ev -3838.09782

PM7_Electronic_Energy_ev -29086.50261

PM7_Dipole_Debye 1.74203

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.692

PM7_LUMO_Energy_ev -0.971

PM7_COSMO_Area_square_ang 343.55

PM7_COSMO_Volue_cubic_ang 387.73

PM7_Electron_Affinity_ev 0.971

PM7_Ionization_Energy_ev 8.692

PM7_Energy_Gap_ev 7.721

PM7_Global_Hardness_ev 3.8605

PM7_Global_Softness_ev 0.25903380391141045

PM7_Chemical_Potential_ev -4.8315

PM7_Electronigativity_ev 4.8315

PM7_Back_Donation_Energy_ev -0.965125

PM7_Electrophilicity_ev 3.023363845356819

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

SMILES c1ccc2c(c1)nc3n2cc(nc3N)C(=O)NCCc4ccncc4

Canonical_SMILES O=C(c1nc(N)c2n(c1)c1ccccc1n2)NCCc1ccncc1

InChI 1/C18H16N6O/c19-16-17-23-13-3-1-2-4-15(13)24(17)11-14(22-16)18(25)21-10-7-12-5-8-20-9-6-12/h1-6,8-9,11H,7,10H2,(H2,19,22)(H,21,25)/f/h21H,19H2

InChI_3D 1S/C18H16N6O/c19-16-17-23-13-3-1-2-4-15(13)24(17)11-14(22-16)18(25)21-10-7-12-5-8-20-9-6-12/h1-6,8-9,11H,7,10H2,(H2,19,22)(H,21,25)

AuxInfo 1/1/N:1,2,3,4,5,6,17,7,8,18,13,9,10,15,11,14,12,16,23,19,24,21,20,22,25/E:(5,6)(8,9)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;s5d6;d3;d4s10;;;s12;d13;s15;s9;s17;s7d8;s10d12;d14s15;s11s12s13;s14;s16s18;d16;s1;s2;s3;s4;s5;s6;s7;s8;s13;s17;s17;s18;s18;s23;s23;s24;/rC:;-.3205,-.9605,0;-.6715,.7607,0;-1.3124,-1.1604,0;-6.7204,-5.7949,0;-8.0031,-4.6266,0;-7.3973,-6.538,0;-8.68,-5.3698,0;-7.0268,-4.8429,0;-1.6599,.5538,0;-1.9803,-.4068,0;-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;-8.3805,-6.3293,0;-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;.49,.0996,0;.0106,-1.3351,0;-.5139,1.2352,0;-1.4713,-1.6345,0;-6.2318,-5.9009,0;-8.1542,-4.15,0;-7.2441,-7.014,0;-9.1682,-5.2616,0;-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 CHEMBL5197159

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197159.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197159.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197159.sdf

Formula	C₁₈H₁₆N₆O
MW	332.36
InChIKey	KANSMJOWONNNKU-WNVDMVQFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.31
logP	2.8043
PSA	98.2
MR	94.9826
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.20412
PM7_Total_Energy_ev	-3838.09782
PM7_Electronic_Energy_ev	-29086.50261
PM7_Dipole_Debye	1.74203
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.692
PM7_LUMO_Energy_ev	-0.971
PM7_COSMO_Area_square_ang	343.55
PM7_COSMO_Volue_cubic_ang	387.73
PM7_Electron_Affinity_ev	0.971
PM7_Ionization_Energy_ev	8.692
PM7_Energy_Gap_ev	7.721
PM7_Global_Hardness_ev	3.8605
PM7_Global_Softness_ev	0.25903380391141045
PM7_Chemical_Potential_ev	-4.8315
PM7_Electronigativity_ev	4.8315
PM7_Back_Donation_Energy_ev	-0.965125
PM7_Electrophilicity_ev	3.023363845356819
OPENEYE_Name	1-amino-~{N}-[2-(4-pyridyl)ethyl]pyrazino[1,2-a]benzimidazole-3-carboxamide
SMILES	c1ccc2c(c1)nc3n2cc(nc3N)C(=O)NCCc4ccncc4
Canonical_SMILES	O=C(c1nc(N)c2n(c1)c1ccccc1n2)NCCc1ccncc1
InChI	1/C18H16N6O/c19-16-17-23-13-3-1-2-4-15(13)24(17)11-14(22-16)18(25)21-10-7-12-5-8-20-9-6-12/h1-6,8-9,11H,7,10H2,(H2,19,22)(H,21,25)/f/h21H,19H2
InChI_3D	1S/C18H16N6O/c19-16-17-23-13-3-1-2-4-15(13)24(17)11-14(22-16)18(25)21-10-7-12-5-8-20-9-6-12/h1-6,8-9,11H,7,10H2,(H2,19,22)(H,21,25)
AuxInfo	1/1/N:1,2,3,4,5,6,17,7,8,18,13,9,10,15,11,14,12,16,23,19,24,21,20,22,25/E:(5,6)(8,9)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;s5d6;d3;d4s10;;;s12;d13;s15;s9;s17;s7d8;s10d12;d14s15;s11s12s13;s14;s16s18;d16;s1;s2;s3;s4;s5;s6;s7;s8;s13;s17;s17;s18;s18;s23;s23;s24;/rC:;-.3205,-.9605,0;-.6715,.7607,0;-1.3124,-1.1604,0;-6.7204,-5.7949,0;-8.0031,-4.6266,0;-7.3973,-6.538,0;-8.68,-5.3698,0;-7.0268,-4.8429,0;-1.6599,.5538,0;-1.9803,-.4068,0;-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;-8.3805,-6.3293,0;-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;.49,.0996,0;.0106,-1.3351,0;-.5139,1.2352,0;-1.4713,-1.6345,0;-6.2318,-5.9009,0;-8.1542,-4.15,0;-7.2441,-7.014,0;-9.1682,-5.2616,0;-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	CHEMBL5197159
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197159.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197159.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197159.sdf