CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103067 (3171)

Formula C₁₅H₁₄N₆O₂

MW 310.31

InChIKey LBEJFXNKHHQILD-MZSCVVMKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.23

logP 2.8916

PSA 115.91

MR 85.5621

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.8499

PM7_Total_Energy_ev -3737.34082

PM7_Electronic_Energy_ev -25729.88798

PM7_Dipole_Debye 2.15832

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.948

PM7_LUMO_Energy_ev -2.028

PM7_COSMO_Area_square_ang 328.95

PM7_COSMO_Volue_cubic_ang 348.34

PM7_Electron_Affinity_ev 2.028

PM7_Ionization_Energy_ev 8.948

PM7_Energy_Gap_ev 6.92

PM7_Global_Hardness_ev 3.46

PM7_Global_Softness_ev 0.28901734104046245

PM7_Chemical_Potential_ev -5.488

PM7_Electronigativity_ev 5.488

PM7_Back_Donation_Energy_ev -0.865

PM7_Electrophilicity_ev 4.352332947976879

OPENEYE_Name ethyl ~{N}-(5-amino-3-phenyl-pyrido[3,4-e][1,2,4]triazin-7-yl)carbamate

SMILES c1ccc(cc1)c2nc3c(cc(nc3N)NC(=O)OCC)nn2

Canonical_SMILES CCOC(=O)Nc1nc(N)c2c(c1)nnc(n2)c1ccccc1

InChI 1/C15H14N6O2/c1-2-23-15(22)18-11-8-10-12(13(16)17-11)19-14(21-20-10)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H3,16,17,18,22)/f/h18H,16H2

InChI_3D 1S/C15H14N6O2/c1-2-23-15(22)18-11-8-10-12(13(16)17-11)19-14(21-20-10)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H3,16,17,18,22)

AuxInfo 1/1/N:14,15,1,2,3,4,5,6,7,8,10,9,11,12,13,20,18,21,16,17,19,22,23/E:(4,5)(6,7)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;s8;s6;d9;s7;;;s14;s9d12;s8;d10s11;s12d17;s11;s10s13;d13;s13s15;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s20;s20;s21;/rC:-6.0797,-1.5111,0;-6.0841,-.5111,0;-5.2144,-2.0124,0;-5.2143,-.0072,0;-4.3446,-1.5086,0;-.8736,1.5102,0;-4.3401,-.5034,0;-1.739,1.0035,0;-1.7377,-.0022,0;-.0013,1.0057,0;-.871,-.5011,0;-3.4748,-.0022,0;1.7308,1.0062,0;2.5961,3.5064,0;2.5964,2.5064,0;-2.6069,-.5,0;-2.6069,1.5113,0;;-3.4748,1.0035,0;-.8711,-1.5011,0;.8646,1.5059,0;1.731,.0062,0;2.5966,1.5064,0;-6.5124,-1.7617,0;-6.5178,-.2623,0;-5.2144,-2.5124,0;-5.2164,.4928,0;-3.912,-1.7592,0;-.8749,2.0102,0;3.0961,3.5065,0;2.0961,3.5063,0;2.596,4.0064,0;2.0964,2.5063,0;3.0964,2.5065,0;-.4381,-1.7512,0;-1.3042,-1.751,0;.8645,2.0059,0;

Duplicates CHEMBL103067;CHEMBL1983652_m1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103067.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103067.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103067.sdf

Formula	C₁₅H₁₄N₆O₂
MW	310.31
InChIKey	LBEJFXNKHHQILD-MZSCVVMKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.23
logP	2.8916
PSA	115.91
MR	85.5621
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.8499
PM7_Total_Energy_ev	-3737.34082
PM7_Electronic_Energy_ev	-25729.88798
PM7_Dipole_Debye	2.15832
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.948
PM7_LUMO_Energy_ev	-2.028
PM7_COSMO_Area_square_ang	328.95
PM7_COSMO_Volue_cubic_ang	348.34
PM7_Electron_Affinity_ev	2.028
PM7_Ionization_Energy_ev	8.948
PM7_Energy_Gap_ev	6.92
PM7_Global_Hardness_ev	3.46
PM7_Global_Softness_ev	0.28901734104046245
PM7_Chemical_Potential_ev	-5.488
PM7_Electronigativity_ev	5.488
PM7_Back_Donation_Energy_ev	-0.865
PM7_Electrophilicity_ev	4.352332947976879
OPENEYE_Name	ethyl ~{N}-(5-amino-3-phenyl-pyrido[3,4-e][1,2,4]triazin-7-yl)carbamate
SMILES	c1ccc(cc1)c2nc3c(cc(nc3N)NC(=O)OCC)nn2
Canonical_SMILES	CCOC(=O)Nc1nc(N)c2c(c1)nnc(n2)c1ccccc1
InChI	1/C15H14N6O2/c1-2-23-15(22)18-11-8-10-12(13(16)17-11)19-14(21-20-10)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H3,16,17,18,22)/f/h18H,16H2
InChI_3D	1S/C15H14N6O2/c1-2-23-15(22)18-11-8-10-12(13(16)17-11)19-14(21-20-10)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H3,16,17,18,22)
AuxInfo	1/1/N:14,15,1,2,3,4,5,6,7,8,10,9,11,12,13,20,18,21,16,17,19,22,23/E:(4,5)(6,7)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;s8;s6;d9;s7;;;s14;s9d12;s8;d10s11;s12d17;s11;s10s13;d13;s13s15;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s20;s20;s21;/rC:-6.0797,-1.5111,0;-6.0841,-.5111,0;-5.2144,-2.0124,0;-5.2143,-.0072,0;-4.3446,-1.5086,0;-.8736,1.5102,0;-4.3401,-.5034,0;-1.739,1.0035,0;-1.7377,-.0022,0;-.0013,1.0057,0;-.871,-.5011,0;-3.4748,-.0022,0;1.7308,1.0062,0;2.5961,3.5064,0;2.5964,2.5064,0;-2.6069,-.5,0;-2.6069,1.5113,0;;-3.4748,1.0035,0;-.8711,-1.5011,0;.8646,1.5059,0;1.731,.0062,0;2.5966,1.5064,0;-6.5124,-1.7617,0;-6.5178,-.2623,0;-5.2144,-2.5124,0;-5.2164,.4928,0;-3.912,-1.7592,0;-.8749,2.0102,0;3.0961,3.5065,0;2.0961,3.5063,0;2.596,4.0064,0;2.0964,2.5063,0;3.0964,2.5065,0;-.4381,-1.7512,0;-1.3042,-1.751,0;.8645,2.0059,0;
Duplicates	CHEMBL103067;CHEMBL1983652_m1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103067.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103067.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103067.sdf