CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100345_t0 (369)

Formula C₆H₇N₅O₂

MW 181.15

InChIKey YSKBPNLSRKSFFI-FZOZFQFYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.79

logP -1.6447

PSA 85.57

MR 44.9327

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.42998

PM7_Total_Energy_ev -2351.67005

PM7_Electronic_Energy_ev -12616.37311

PM7_Dipole_Debye 6.76995

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.901

PM7_LUMO_Energy_ev -0.751

PM7_COSMO_Area_square_ang 186.86

PM7_COSMO_Volue_cubic_ang 191.43

PM7_Electron_Affinity_ev 0.751

PM7_Ionization_Energy_ev 9.901

PM7_Energy_Gap_ev 9.15

PM7_Global_Hardness_ev 4.575

PM7_Global_Softness_ev 0.2185792349726776

PM7_Chemical_Potential_ev -5.326

PM7_Electronigativity_ev 5.326

PM7_Back_Donation_Energy_ev -1.14375

PM7_Electrophilicity_ev 3.1001394535519124

OPENEYE_Name 4,6-dimethyl-3~{H}-triazolo[4,5-d]pyrimidine-5,7-dione

SMILES c12c([nH]nn1)n(c(=O)n(c2=O)C)C

Canonical_SMILES Cn1c(=O)n(C)c2c(c1=O)nn[nH]2

InChI 1/C6H7N5O2/c1-10-4-3(7-9-8-4)5(12)11(2)6(10)13/h1-2H3,(H,7,8,9)/f/h8H

InChI_3D 1S/C6H7N5O2/c1-10-4-3(7-9-8-4)5(12)11(2)6(10)13/h1-2H3,(H,7,8,9)

AuxInfo 1/1/N:5,6,1,2,3,4,7,9,8,10,11,12,13/F:m/rA:20nCCCCCCNNNNNOOHHHHHHH/rB:d1;s1;;;;s1;d7;s2s8;s2s4s5;s3s4s6;d3;d4;s5;s5;s5;s6;s6;s6;s9;/rC:.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;-.0006,-3.0116,0;-1.7355,-.0104,0;1.8258,-.1969,0;2.4178,-1.0115,0;1.8258,-1.8263,0;0,-2.0116,0;-.868,-.5079,0;0,1,0;-1.7333,-2.0149,0;-.5006,-3.0113,0;.4994,-3.0119,0;-.0008,-3.5116,0;-1.9842,-.4442,0;-1.4867,.4233,0;-2.1692,.2383,0;1.9803,-2.3018,0;

Duplicates CHEMBL100345_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100345_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100345_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100345_t0.sdf

Formula	C₆H₇N₅O₂
MW	181.15
InChIKey	YSKBPNLSRKSFFI-FZOZFQFYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.79
logP	-1.6447
PSA	85.57
MR	44.9327
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.42998
PM7_Total_Energy_ev	-2351.67005
PM7_Electronic_Energy_ev	-12616.37311
PM7_Dipole_Debye	6.76995
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.901
PM7_LUMO_Energy_ev	-0.751
PM7_COSMO_Area_square_ang	186.86
PM7_COSMO_Volue_cubic_ang	191.43
PM7_Electron_Affinity_ev	0.751
PM7_Ionization_Energy_ev	9.901
PM7_Energy_Gap_ev	9.15
PM7_Global_Hardness_ev	4.575
PM7_Global_Softness_ev	0.2185792349726776
PM7_Chemical_Potential_ev	-5.326
PM7_Electronigativity_ev	5.326
PM7_Back_Donation_Energy_ev	-1.14375
PM7_Electrophilicity_ev	3.1001394535519124
OPENEYE_Name	4,6-dimethyl-3~{H}-triazolo[4,5-d]pyrimidine-5,7-dione
SMILES	c12c([nH]nn1)n(c(=O)n(c2=O)C)C
Canonical_SMILES	Cn1c(=O)n(C)c2c(c1=O)nn[nH]2
InChI	1/C6H7N5O2/c1-10-4-3(7-9-8-4)5(12)11(2)6(10)13/h1-2H3,(H,7,8,9)/f/h8H
InChI_3D	1S/C6H7N5O2/c1-10-4-3(7-9-8-4)5(12)11(2)6(10)13/h1-2H3,(H,7,8,9)
AuxInfo	1/1/N:5,6,1,2,3,4,7,9,8,10,11,12,13/F:m/rA:20nCCCCCCNNNNNOOHHHHHHH/rB:d1;s1;;;;s1;d7;s2s8;s2s4s5;s3s4s6;d3;d4;s5;s5;s5;s6;s6;s6;s9;/rC:.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;-.0006,-3.0116,0;-1.7355,-.0104,0;1.8258,-.1969,0;2.4178,-1.0115,0;1.8258,-1.8263,0;0,-2.0116,0;-.868,-.5079,0;0,1,0;-1.7333,-2.0149,0;-.5006,-3.0113,0;.4994,-3.0119,0;-.0008,-3.5116,0;-1.9842,-.4442,0;-1.4867,.4233,0;-2.1692,.2383,0;1.9803,-2.3018,0;
Duplicates	CHEMBL100345_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100345_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100345_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100345_t0.sdf