CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100810 (853)

Formula C₇H₉N₅O₂

MW 195.18

InChIKey QENRIORRNMNJEU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 0

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 -0.64

logP -1.6343

PSA 74.71

MR 49.834

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.82132

PM7_Total_Energy_ev -2501.34602

PM7_Electronic_Energy_ev -14208.53424

PM7_Dipole_Debye 4.27136

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.463

PM7_LUMO_Energy_ev -0.73

PM7_COSMO_Area_square_ang 207.12

PM7_COSMO_Volue_cubic_ang 211.89

PM7_Electron_Affinity_ev 0.73

PM7_Ionization_Energy_ev 9.463

PM7_Energy_Gap_ev 8.733

PM7_Global_Hardness_ev 4.3665

PM7_Global_Softness_ev 0.22901637467078897

PM7_Chemical_Potential_ev -5.0965

PM7_Electronigativity_ev 5.0965

PM7_Back_Donation_Energy_ev -1.091625

PM7_Electrophilicity_ev 2.974271413031032

OPENEYE_Name 2,4,6-trimethyltriazolo[4,5-d]pyrimidine-5,7-dione

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

Canonical_SMILES Cn1nc2c(n1)c(=O)n(c(=O)n2C)C

InChI 1/C7H9N5O2/c1-10-5-4(8-12(3)9-5)6(13)11(2)7(10)14/h1-3H3

InChI_3D 1S/C7H9N5O2/c1-10-5-4(8-12(3)9-5)6(13)11(2)7(10)14/h1-3H3

AuxInfo 1/0/N:6,7,5,1,2,3,4,8,9,11,12,10,13,14/rA:23nCCCCCCCNNNNNOOHHHHHHHHH/rB:s1;s1;;;;;d1;d2;s5s8s9;s2s4s6;s3s4s7;d3;d4;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;3.4178,-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;3.4178,-.5114,0;3.4178,-1.5114,0;3.9178,-1.0114,0;-.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 CHEMBL100810

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100810.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100810.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100810.sdf

Formula	C₇H₉N₅O₂
MW	195.18
InChIKey	QENRIORRNMNJEU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	0
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	-0.64
logP	-1.6343
PSA	74.71
MR	49.834
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.82132
PM7_Total_Energy_ev	-2501.34602
PM7_Electronic_Energy_ev	-14208.53424
PM7_Dipole_Debye	4.27136
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.463
PM7_LUMO_Energy_ev	-0.73
PM7_COSMO_Area_square_ang	207.12
PM7_COSMO_Volue_cubic_ang	211.89
PM7_Electron_Affinity_ev	0.73
PM7_Ionization_Energy_ev	9.463
PM7_Energy_Gap_ev	8.733
PM7_Global_Hardness_ev	4.3665
PM7_Global_Softness_ev	0.22901637467078897
PM7_Chemical_Potential_ev	-5.0965
PM7_Electronigativity_ev	5.0965
PM7_Back_Donation_Energy_ev	-1.091625
PM7_Electrophilicity_ev	2.974271413031032
OPENEYE_Name	2,4,6-trimethyltriazolo[4,5-d]pyrimidine-5,7-dione
SMILES	c12c(nn(n1)C)n(c(=O)n(c2=O)C)C
Canonical_SMILES	Cn1nc2c(n1)c(=O)n(c(=O)n2C)C
InChI	1/C7H9N5O2/c1-10-5-4(8-12(3)9-5)6(13)11(2)7(10)14/h1-3H3
InChI_3D	1S/C7H9N5O2/c1-10-5-4(8-12(3)9-5)6(13)11(2)7(10)14/h1-3H3
AuxInfo	1/0/N:6,7,5,1,2,3,4,8,9,11,12,10,13,14/rA:23nCCCCCCCNNNNNOOHHHHHHHHH/rB:s1;s1;;;;;d1;d2;s5s8s9;s2s4s6;s3s4s7;d3;d4;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;3.4178,-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;3.4178,-.5114,0;3.4178,-1.5114,0;3.9178,-1.0114,0;-.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	CHEMBL100810
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100810.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100810.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100810.sdf