CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198855 (2541802)

Formula C₁₄H₁₃N₇O

MW 295.3

InChIKey WLYXRTNAMJDXRJ-MREPJBPJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.57

logP 2.0675

PSA 132.7

MR 81.42

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.83118

PM7_Total_Energy_ev -3492.60837

PM7_Electronic_Energy_ev -24178.22156

PM7_Dipole_Debye 6.49835

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.419

PM7_LUMO_Energy_ev -1.738

PM7_COSMO_Area_square_ang 310.78

PM7_COSMO_Volue_cubic_ang 331.23

PM7_Electron_Affinity_ev 1.738

PM7_Ionization_Energy_ev 9.419

PM7_Energy_Gap_ev 7.681

PM7_Global_Hardness_ev 3.8405

PM7_Global_Softness_ev 0.2603827626611118

PM7_Chemical_Potential_ev -5.5785

PM7_Electronigativity_ev 5.5785

PM7_Back_Donation_Energy_ev -0.960125

PM7_Electrophilicity_ev 4.0515118148678555

OPENEYE_Name 2,4-diamino-~{N}-benzyl-pteridine-6-carboxamide

SMILES c1ccc(cc1)CNC(=O)c2cnc3c(n2)c(nc(n3)N)N

Canonical_SMILES Nc1nc(N)c2c(n1)ncc(n2)C(=O)NCc1ccccc1

InChI 1/C14H13N7O/c15-11-10-12(21-14(16)20-11)17-7-9(19-10)13(22)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,18,22)(H4,15,16,17,20,21)/f/h18H,15-16H2

InChI_3D 1S/C14H13N7O/c15-11-10-12(21-14(16)20-11)17-7-9(19-10)13(22)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,18,22)(H4,15,16,17,20,21)

AuxInfo 1/1/N:1,2,3,4,5,14,6,7,9,8,11,10,13,12,19,20,15,21,16,18,17,22/E:(2,3)(4,5)/F:m/E:m/rA:35nCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;d6;s8;s8;;s9;s7;s6d10;d8s9;s10d12;d11s12;s11;s12;s13s14;d13;s1;s2;s3;s4;s5;s6;s14;s14;s19;s19;s20;s20;s21;/rC:-4.3341,-3.5114,0;-4.3385,-2.5113,0;-3.4688,-4.0127,0;-3.4687,-2.0075,0;-2.599,-3.5088,0;0,1.0057,0;-2.5945,-2.5037,0;1.7371,0,0;;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;-.8653,-.5012,0;-1.7292,-2.0025,0;.8679,1.5135,0;.8679,-.4978,0;2.6012,1.5124,0;3.4748,.0022,0;2.6037,-1.4989,0;4.3394,1.5081,0;-.8639,-1.5012,0;-1.732,-.0025,0;-4.7668,-3.762,0;-4.7722,-2.2626,0;-3.4689,-4.5127,0;-3.4708,-1.5075,0;-2.1664,-3.7595,0;-.4337,1.2544,0;-1.9798,-1.5698,0;-1.4786,-2.4351,0;3.0367,-1.749,0;2.1706,-1.7488,0;4.3393,2.0081,0;4.7725,1.2582,0;-.4305,-1.7506,0;

Duplicates CHEMBL5198855

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198855.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198855.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198855.sdf

Formula	C₁₄H₁₃N₇O
MW	295.3
InChIKey	WLYXRTNAMJDXRJ-MREPJBPJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.57
logP	2.0675
PSA	132.7
MR	81.42
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.83118
PM7_Total_Energy_ev	-3492.60837
PM7_Electronic_Energy_ev	-24178.22156
PM7_Dipole_Debye	6.49835
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.419
PM7_LUMO_Energy_ev	-1.738
PM7_COSMO_Area_square_ang	310.78
PM7_COSMO_Volue_cubic_ang	331.23
PM7_Electron_Affinity_ev	1.738
PM7_Ionization_Energy_ev	9.419
PM7_Energy_Gap_ev	7.681
PM7_Global_Hardness_ev	3.8405
PM7_Global_Softness_ev	0.2603827626611118
PM7_Chemical_Potential_ev	-5.5785
PM7_Electronigativity_ev	5.5785
PM7_Back_Donation_Energy_ev	-0.960125
PM7_Electrophilicity_ev	4.0515118148678555
OPENEYE_Name	2,4-diamino-~{N}-benzyl-pteridine-6-carboxamide
SMILES	c1ccc(cc1)CNC(=O)c2cnc3c(n2)c(nc(n3)N)N
Canonical_SMILES	Nc1nc(N)c2c(n1)ncc(n2)C(=O)NCc1ccccc1
InChI	1/C14H13N7O/c15-11-10-12(21-14(16)20-11)17-7-9(19-10)13(22)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,18,22)(H4,15,16,17,20,21)/f/h18H,15-16H2
InChI_3D	1S/C14H13N7O/c15-11-10-12(21-14(16)20-11)17-7-9(19-10)13(22)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,18,22)(H4,15,16,17,20,21)
AuxInfo	1/1/N:1,2,3,4,5,14,6,7,9,8,11,10,13,12,19,20,15,21,16,18,17,22/E:(2,3)(4,5)/F:m/E:m/rA:35nCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;d6;s8;s8;;s9;s7;s6d10;d8s9;s10d12;d11s12;s11;s12;s13s14;d13;s1;s2;s3;s4;s5;s6;s14;s14;s19;s19;s20;s20;s21;/rC:-4.3341,-3.5114,0;-4.3385,-2.5113,0;-3.4688,-4.0127,0;-3.4687,-2.0075,0;-2.599,-3.5088,0;0,1.0057,0;-2.5945,-2.5037,0;1.7371,0,0;;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;-.8653,-.5012,0;-1.7292,-2.0025,0;.8679,1.5135,0;.8679,-.4978,0;2.6012,1.5124,0;3.4748,.0022,0;2.6037,-1.4989,0;4.3394,1.5081,0;-.8639,-1.5012,0;-1.732,-.0025,0;-4.7668,-3.762,0;-4.7722,-2.2626,0;-3.4689,-4.5127,0;-3.4708,-1.5075,0;-2.1664,-3.7595,0;-.4337,1.2544,0;-1.9798,-1.5698,0;-1.4786,-2.4351,0;3.0367,-1.749,0;2.1706,-1.7488,0;4.3393,2.0081,0;4.7725,1.2582,0;-.4305,-1.7506,0;
Duplicates	CHEMBL5198855
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198855.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198855.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198855.sdf