CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194978 (2537640)

Formula C₁₈H₁₅N₅O

MW 317.35

InChIKey LOQHXWKDEDJFJB-BUKGPZPNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 42

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 2.65

logP 3.6796

PSA 85.31

MR 94.0776

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 73.35657

PM7_Total_Energy_ev -3638.58316

PM7_Electronic_Energy_ev -26452.37996

PM7_Dipole_Debye 2.33264

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.563

PM7_LUMO_Energy_ev -1.018

PM7_COSMO_Area_square_ang 338.98

PM7_COSMO_Volue_cubic_ang 362.61

PM7_Electron_Affinity_ev 1.018

PM7_Ionization_Energy_ev 8.563

PM7_Energy_Gap_ev 7.545

PM7_Global_Hardness_ev 3.7725

PM7_Global_Softness_ev 0.26507620941020543

PM7_Chemical_Potential_ev -4.7905

PM7_Electronigativity_ev 4.7905

PM7_Back_Donation_Energy_ev -0.943125

PM7_Electrophilicity_ev 3.041602418820411

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

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

Canonical_SMILES Cc1ccc(cc1)NC(=O)c1nc(N)c2n(c1)c1ccccc1n2

InChI 1/C18H15N5O/c1-11-6-8-12(9-7-11)20-18(24)14-10-23-15-5-3-2-4-13(15)22-17(23)16(19)21-14/h2-10H,1H3,(H2,19,21)(H,20,24)/f/h20H,19H2

InChI_3D 1S/C18H15N5O/c1-11-6-8-12(9-7-11)20-18(24)14-10-23-15-5-3-2-4-13(15)22-17(23)16(19)21-14/h2-10H,1H3,(H2,19,21)(H,20,24)

AuxInfo 1/1/N:18,1,2,5,6,3,4,7,8,14,9,12,10,16,11,15,13,17,22,23,20,19,21,24/E:(6,7)(8,9)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;;;s13;d14;s16;s9;s10d13;d15s16;s11s13s14;s15;s12s17;d17;s1;s2;s3;s4;s5;s6;s7;s8;s14;s18;s18;s18;s22;s22;s23;/rC:;-.3205,-.9605,0;-7.3401,-3.8987,0;-6.0574,-5.067,0;-.6715,.7607,0;-1.3124,-1.1604,0;-6.6633,-3.1555,0;-5.3806,-4.3238,0;-7.0338,-4.8506,0;-1.6599,.5538,0;-1.9803,-.4068,0;-5.6801,-3.3643,0;-3.2868,.5554,0;-3.6518,-1.1492,0;-4.2648,.7681,0;-4.6369,-.9329,0;-5.3103,-1.6722,0;-7.7072,-5.5899,0;-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;-7.8288,-3.7926,0;-5.9063,-5.5436,0;-.5139,1.2352,0;-1.4713,-1.6345,0;-6.8165,-2.6796,0;-4.8924,-4.432,0;-3.4989,-1.6252,0;-7.3375,-5.9266,0;-8.0768,-5.2533,0;-8.0438,-5.9596,0;-5.0564,1.828,0;-4.2311,2.0905,0;-4.5182,-2.7318,0;

Duplicates CHEMBL5194978

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194978.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194978.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194978.sdf

Formula	C₁₈H₁₅N₅O
MW	317.35
InChIKey	LOQHXWKDEDJFJB-BUKGPZPNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	42
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	2.65
logP	3.6796
PSA	85.31
MR	94.0776
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	73.35657
PM7_Total_Energy_ev	-3638.58316
PM7_Electronic_Energy_ev	-26452.37996
PM7_Dipole_Debye	2.33264
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.563
PM7_LUMO_Energy_ev	-1.018
PM7_COSMO_Area_square_ang	338.98
PM7_COSMO_Volue_cubic_ang	362.61
PM7_Electron_Affinity_ev	1.018
PM7_Ionization_Energy_ev	8.563
PM7_Energy_Gap_ev	7.545
PM7_Global_Hardness_ev	3.7725
PM7_Global_Softness_ev	0.26507620941020543
PM7_Chemical_Potential_ev	-4.7905
PM7_Electronigativity_ev	4.7905
PM7_Back_Donation_Energy_ev	-0.943125
PM7_Electrophilicity_ev	3.041602418820411
OPENEYE_Name	1-amino-~{N}-(p-tolyl)pyrazino[1,2-a]benzimidazole-3-carboxamide
SMILES	c1ccc2c(c1)nc3n2cc(nc3N)C(=O)Nc4ccc(cc4)C
Canonical_SMILES	Cc1ccc(cc1)NC(=O)c1nc(N)c2n(c1)c1ccccc1n2
InChI	1/C18H15N5O/c1-11-6-8-12(9-7-11)20-18(24)14-10-23-15-5-3-2-4-13(15)22-17(23)16(19)21-14/h2-10H,1H3,(H2,19,21)(H,20,24)/f/h20H,19H2
InChI_3D	1S/C18H15N5O/c1-11-6-8-12(9-7-11)20-18(24)14-10-23-15-5-3-2-4-13(15)22-17(23)16(19)21-14/h2-10H,1H3,(H2,19,21)(H,20,24)
AuxInfo	1/1/N:18,1,2,5,6,3,4,7,8,14,9,12,10,16,11,15,13,17,22,23,20,19,21,24/E:(6,7)(8,9)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;;;s13;d14;s16;s9;s10d13;d15s16;s11s13s14;s15;s12s17;d17;s1;s2;s3;s4;s5;s6;s7;s8;s14;s18;s18;s18;s22;s22;s23;/rC:;-.3205,-.9605,0;-7.3401,-3.8987,0;-6.0574,-5.067,0;-.6715,.7607,0;-1.3124,-1.1604,0;-6.6633,-3.1555,0;-5.3806,-4.3238,0;-7.0338,-4.8506,0;-1.6599,.5538,0;-1.9803,-.4068,0;-5.6801,-3.3643,0;-3.2868,.5554,0;-3.6518,-1.1492,0;-4.2648,.7681,0;-4.6369,-.9329,0;-5.3103,-1.6722,0;-7.7072,-5.5899,0;-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;-7.8288,-3.7926,0;-5.9063,-5.5436,0;-.5139,1.2352,0;-1.4713,-1.6345,0;-6.8165,-2.6796,0;-4.8924,-4.432,0;-3.4989,-1.6252,0;-7.3375,-5.9266,0;-8.0768,-5.2533,0;-8.0438,-5.9596,0;-5.0564,1.828,0;-4.2311,2.0905,0;-4.5182,-2.7318,0;
Duplicates	CHEMBL5194978
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194978.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194978.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194978.sdf