CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100389 (409)

Formula C₁₂H₁₇N₅O₂

MW 263.3

InChIKey FLUZYBBUHNOTFX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.4

logP 0.3339

PSA 74.71

MR 71.755

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.66484

PM7_Total_Energy_ev -3224.16468

PM7_Electronic_Energy_ev -22475.0558

PM7_Dipole_Debye 4.98562

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.363

PM7_LUMO_Energy_ev -0.642

PM7_COSMO_Area_square_ang 276.98

PM7_COSMO_Volue_cubic_ang 302.64

PM7_Electron_Affinity_ev 0.642

PM7_Ionization_Energy_ev 9.363

PM7_Energy_Gap_ev 8.721

PM7_Global_Hardness_ev 4.3605

PM7_Global_Softness_ev 0.2293314986813439

PM7_Chemical_Potential_ev -5.0025

PM7_Electronigativity_ev 5.0025

PM7_Back_Donation_Energy_ev -1.090125

PM7_Electrophilicity_ev 2.8695110939112487

OPENEYE_Name 2-cyclohexyl-4,6-dimethyl-triazolo[4,5-d]pyrimidine-5,7-dione

SMILES c12c(nn(n1)C3CCCCC3)n(c(=O)n(c2=O)C)C

Canonical_SMILES O=c1c2nn(nc2n(c(=O)n1C)C)C1CCCCC1

InChI 1/C12H17N5O2/c1-15-10-9(11(18)16(2)12(15)19)13-17(14-10)8-6-4-3-5-7-8/h8H,3-7H2,1-2H3

InChI_3D 1S/C12H17N5O2/c1-15-10-9(11(18)16(2)12(15)19)13-17(14-10)8-6-4-3-5-7-8/h8H,3-7H2,1-2H3

AuxInfo 1/0/N:11,12,5,6,7,8,9,10,1,2,3,4,13,14,16,17,15,18,19/E:(4,5)(6,7)/rA:36nCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s5;s5;s6;s7;s8s9;;;d1;d2;s10s13s14;s2s4s11;s3s4s12;d3;d4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;/rC:.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;5.7054,-2.3066,0;4.766,-2.6496,0;5.8838,-1.3226,0;3.9972,-2.002,0;5.115,-.675,0;4.1678,-1.0114,0;-.0006,-3.0116,0;-1.7355,-.0104,0;1.8258,-.1969,0;1.8258,-1.8263,0;2.4178,-1.0115,0;0,-2.0116,0;-.868,-.5079,0;0,1,0;-1.7333,-2.0149,0;6.2054,-2.308,0;5.7917,-2.7991,0;5.016,-3.0826,0;4.3827,-2.9706,0;6.135,-.8903,0;6.353,-1.4954,0;3.7472,-2.435,0;3.527,-1.8319,0;4.8675,-.2405,0;5.4992,-.3551,0;4.0829,-.5187,0;-.5006,-3.0113,0;.4994,-3.0119,0;-.0008,-3.5116,0;-1.9842,-.4442,0;-1.4867,.4233,0;-2.1692,.2383,0;

Duplicates CHEMBL100389

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100389.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100389.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100389.sdf

Formula	C₁₂H₁₇N₅O₂
MW	263.3
InChIKey	FLUZYBBUHNOTFX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.4
logP	0.3339
PSA	74.71
MR	71.755
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.66484
PM7_Total_Energy_ev	-3224.16468
PM7_Electronic_Energy_ev	-22475.0558
PM7_Dipole_Debye	4.98562
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.363
PM7_LUMO_Energy_ev	-0.642
PM7_COSMO_Area_square_ang	276.98
PM7_COSMO_Volue_cubic_ang	302.64
PM7_Electron_Affinity_ev	0.642
PM7_Ionization_Energy_ev	9.363
PM7_Energy_Gap_ev	8.721
PM7_Global_Hardness_ev	4.3605
PM7_Global_Softness_ev	0.2293314986813439
PM7_Chemical_Potential_ev	-5.0025
PM7_Electronigativity_ev	5.0025
PM7_Back_Donation_Energy_ev	-1.090125
PM7_Electrophilicity_ev	2.8695110939112487
OPENEYE_Name	2-cyclohexyl-4,6-dimethyl-triazolo[4,5-d]pyrimidine-5,7-dione
SMILES	c12c(nn(n1)C3CCCCC3)n(c(=O)n(c2=O)C)C
Canonical_SMILES	O=c1c2nn(nc2n(c(=O)n1C)C)C1CCCCC1
InChI	1/C12H17N5O2/c1-15-10-9(11(18)16(2)12(15)19)13-17(14-10)8-6-4-3-5-7-8/h8H,3-7H2,1-2H3
InChI_3D	1S/C12H17N5O2/c1-15-10-9(11(18)16(2)12(15)19)13-17(14-10)8-6-4-3-5-7-8/h8H,3-7H2,1-2H3
AuxInfo	1/0/N:11,12,5,6,7,8,9,10,1,2,3,4,13,14,16,17,15,18,19/E:(4,5)(6,7)/rA:36nCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s5;s5;s6;s7;s8s9;;;d1;d2;s10s13s14;s2s4s11;s3s4s12;d3;d4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;/rC:.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;5.7054,-2.3066,0;4.766,-2.6496,0;5.8838,-1.3226,0;3.9972,-2.002,0;5.115,-.675,0;4.1678,-1.0114,0;-.0006,-3.0116,0;-1.7355,-.0104,0;1.8258,-.1969,0;1.8258,-1.8263,0;2.4178,-1.0115,0;0,-2.0116,0;-.868,-.5079,0;0,1,0;-1.7333,-2.0149,0;6.2054,-2.308,0;5.7917,-2.7991,0;5.016,-3.0826,0;4.3827,-2.9706,0;6.135,-.8903,0;6.353,-1.4954,0;3.7472,-2.435,0;3.527,-1.8319,0;4.8675,-.2405,0;5.4992,-.3551,0;4.0829,-.5187,0;-.5006,-3.0113,0;.4994,-3.0119,0;-.0008,-3.5116,0;-1.9842,-.4442,0;-1.4867,.4233,0;-2.1692,.2383,0;
Duplicates	CHEMBL100389
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100389.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100389.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100389.sdf