CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100909 (958)

Formula C₁₁H₁₅N₅O₂

MW 249.27

InChIKey MDVBUPVGQLDJLI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 35

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 0.9

logP -0.0562

PSA 74.71

MR 66.948

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.18135

PM7_Total_Energy_ev -3074.34975

PM7_Electronic_Energy_ev -21004.65394

PM7_Dipole_Debye 2.13079

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.426

PM7_LUMO_Energy_ev -0.902

PM7_COSMO_Area_square_ang 258.53

PM7_COSMO_Volue_cubic_ang 283.23

PM7_Electron_Affinity_ev 0.902

PM7_Ionization_Energy_ev 9.426

PM7_Energy_Gap_ev 8.524

PM7_Global_Hardness_ev 4.262

PM7_Global_Softness_ev 0.2346316283435007

PM7_Chemical_Potential_ev -5.164

PM7_Electronigativity_ev 5.164

PM7_Back_Donation_Energy_ev -1.0655

PM7_Electrophilicity_ev 3.128448615673393

OPENEYE_Name 1-cyclopentyl-4,6-dimethyl-triazolo[4,5-d]pyrimidine-5,7-dione

SMILES c12c(nnn1C3CCCC3)n(c(=O)n(c2=O)C)C

Canonical_SMILES Cn1c(=O)n(C)c2c(c1=O)n(nn2)C1CCCC1

InChI 1/C11H15N5O2/c1-14-9-8(10(17)15(2)11(14)18)16(13-12-9)7-5-3-4-6-7/h7H,3-6H2,1-2H3

InChI_3D 1S/C11H15N5O2/c1-14-9-8(10(17)15(2)11(14)18)16(13-12-9)7-5-3-4-6-7/h7H,3-6H2,1-2H3

AuxInfo 1/0/N:10,11,5,6,7,8,9,1,2,3,4,12,13,15,16,14,17,18/E:(3,4)(5,6)/rA:33nCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;s7s8;;;s2;d12;s1s9s13;s2s4s10;s3s4s11;d3;d4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;/rC:.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;3.949,1.8034,0;3.4496,2.6717,0;3.2794,1.0588,0;2.4672,2.4626,0;2.3666,1.4674,0;-.0006,-3.0116,0;-1.7355,-.0104,0;1.8258,-1.8263,0;2.4178,-1.0115,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;0,1,0;-1.7333,-2.0149,0;4.3538,2.0969,0;4.2835,1.4318,0;3.2953,3.1473,0;3.9066,2.8746,0;3.6838,.7648,0;3.0289,.6261,0;1.9672,2.4612,0;2.4142,2.9598,0;1.8774,1.5704,0;-.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 CHEMBL100909

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100909.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100909.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100909.sdf

Formula	C₁₁H₁₅N₅O₂
MW	249.27
InChIKey	MDVBUPVGQLDJLI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	35
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	0.9
logP	-0.0562
PSA	74.71
MR	66.948
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.18135
PM7_Total_Energy_ev	-3074.34975
PM7_Electronic_Energy_ev	-21004.65394
PM7_Dipole_Debye	2.13079
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.426
PM7_LUMO_Energy_ev	-0.902
PM7_COSMO_Area_square_ang	258.53
PM7_COSMO_Volue_cubic_ang	283.23
PM7_Electron_Affinity_ev	0.902
PM7_Ionization_Energy_ev	9.426
PM7_Energy_Gap_ev	8.524
PM7_Global_Hardness_ev	4.262
PM7_Global_Softness_ev	0.2346316283435007
PM7_Chemical_Potential_ev	-5.164
PM7_Electronigativity_ev	5.164
PM7_Back_Donation_Energy_ev	-1.0655
PM7_Electrophilicity_ev	3.128448615673393
OPENEYE_Name	1-cyclopentyl-4,6-dimethyl-triazolo[4,5-d]pyrimidine-5,7-dione
SMILES	c12c(nnn1C3CCCC3)n(c(=O)n(c2=O)C)C
Canonical_SMILES	Cn1c(=O)n(C)c2c(c1=O)n(nn2)C1CCCC1
InChI	1/C11H15N5O2/c1-14-9-8(10(17)15(2)11(14)18)16(13-12-9)7-5-3-4-6-7/h7H,3-6H2,1-2H3
InChI_3D	1S/C11H15N5O2/c1-14-9-8(10(17)15(2)11(14)18)16(13-12-9)7-5-3-4-6-7/h7H,3-6H2,1-2H3
AuxInfo	1/0/N:10,11,5,6,7,8,9,1,2,3,4,12,13,15,16,14,17,18/E:(3,4)(5,6)/rA:33nCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;s7s8;;;s2;d12;s1s9s13;s2s4s10;s3s4s11;d3;d4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;/rC:.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;3.949,1.8034,0;3.4496,2.6717,0;3.2794,1.0588,0;2.4672,2.4626,0;2.3666,1.4674,0;-.0006,-3.0116,0;-1.7355,-.0104,0;1.8258,-1.8263,0;2.4178,-1.0115,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;0,1,0;-1.7333,-2.0149,0;4.3538,2.0969,0;4.2835,1.4318,0;3.2953,3.1473,0;3.9066,2.8746,0;3.6838,.7648,0;3.0289,.6261,0;1.9672,2.4612,0;2.4142,2.9598,0;1.8774,1.5704,0;-.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	CHEMBL100909
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100909.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100909.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100909.sdf