CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100346 (371)

Formula C₁₅H₂₃N₅O₂

MW 305.38

InChIKey AMSHQIJWLNTKFM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 3

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 2.69

logP 1.6898

PSA 74.71

MR 86.176

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.21816

PM7_Total_Energy_ev -3674.23515

PM7_Electronic_Energy_ev -29411.5911

PM7_Dipole_Debye 1.93454

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.323

PM7_LUMO_Energy_ev -0.817

PM7_COSMO_Area_square_ang 320.85

PM7_COSMO_Volue_cubic_ang 371.46

PM7_Electron_Affinity_ev 0.817

PM7_Ionization_Energy_ev 9.323

PM7_Energy_Gap_ev 8.506

PM7_Global_Hardness_ev 4.253

PM7_Global_Softness_ev 0.2351281448389372

PM7_Chemical_Potential_ev -5.07

PM7_Electronigativity_ev 5.07

PM7_Back_Donation_Energy_ev -1.06325

PM7_Electrophilicity_ev 3.021972725135199

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

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

Canonical_SMILES CCCn1c(=O)n(CCC)c2c(c1=O)n(nn2)C1CCCC1

InChI 1/C15H23N5O2/c1-3-9-18-13-12(14(21)19(10-4-2)15(18)22)20(17-16-13)11-7-5-6-8-11/h11H,3-10H2,1-2H3

InChI_3D 1S/C15H23N5O2/c1-3-9-18-13-12(14(21)19(10-4-2)15(18)22)20(17-16-13)11-7-5-6-8-11/h11H,3-10H2,1-2H3

AuxInfo 1/0/N:10,11,12,13,5,6,7,8,14,15,9,1,2,3,4,16,17,19,20,18,21,22/E:(5,6)(7,8)/rA:45nCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;s7s8;;;s10;s11;s12;s13;s2;d16;s1s9s17;s2s4s14;s3s4s15;d3;d4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/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;-.0017,-5.0116,0;-3.4704,.9845,0;-.0011,-4.0116,0;-2.603,.4871,0;-.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;.4983,-5.0119,0;-.5017,-5.0113,0;-.002,-5.5116,0;-3.7192,.5508,0;-3.2217,1.4183,0;-3.9042,1.2333,0;-.5011,-4.0113,0;.4989,-4.0119,0;-2.8517,.0533,0;-2.3542,.9208,0;-.5006,-3.0113,0;.4994,-3.0119,0;-1.9842,-.4442,0;-1.4867,.4233,0;

Duplicates CHEMBL100346

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100346.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100346.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100346.sdf

Formula	C₁₅H₂₃N₅O₂
MW	305.38
InChIKey	AMSHQIJWLNTKFM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	3
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	2.69
logP	1.6898
PSA	74.71
MR	86.176
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.21816
PM7_Total_Energy_ev	-3674.23515
PM7_Electronic_Energy_ev	-29411.5911
PM7_Dipole_Debye	1.93454
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.323
PM7_LUMO_Energy_ev	-0.817
PM7_COSMO_Area_square_ang	320.85
PM7_COSMO_Volue_cubic_ang	371.46
PM7_Electron_Affinity_ev	0.817
PM7_Ionization_Energy_ev	9.323
PM7_Energy_Gap_ev	8.506
PM7_Global_Hardness_ev	4.253
PM7_Global_Softness_ev	0.2351281448389372
PM7_Chemical_Potential_ev	-5.07
PM7_Electronigativity_ev	5.07
PM7_Back_Donation_Energy_ev	-1.06325
PM7_Electrophilicity_ev	3.021972725135199
OPENEYE_Name	1-cyclopentyl-4,6-dipropyl-triazolo[4,5-d]pyrimidine-5,7-dione
SMILES	c12c(nnn1C3CCCC3)n(c(=O)n(c2=O)CCC)CCC
Canonical_SMILES	CCCn1c(=O)n(CCC)c2c(c1=O)n(nn2)C1CCCC1
InChI	1/C15H23N5O2/c1-3-9-18-13-12(14(21)19(10-4-2)15(18)22)20(17-16-13)11-7-5-6-8-11/h11H,3-10H2,1-2H3
InChI_3D	1S/C15H23N5O2/c1-3-9-18-13-12(14(21)19(10-4-2)15(18)22)20(17-16-13)11-7-5-6-8-11/h11H,3-10H2,1-2H3
AuxInfo	1/0/N:10,11,12,13,5,6,7,8,14,15,9,1,2,3,4,16,17,19,20,18,21,22/E:(5,6)(7,8)/rA:45nCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;s7s8;;;s10;s11;s12;s13;s2;d16;s1s9s17;s2s4s14;s3s4s15;d3;d4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/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;-.0017,-5.0116,0;-3.4704,.9845,0;-.0011,-4.0116,0;-2.603,.4871,0;-.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;.4983,-5.0119,0;-.5017,-5.0113,0;-.002,-5.5116,0;-3.7192,.5508,0;-3.2217,1.4183,0;-3.9042,1.2333,0;-.5011,-4.0113,0;.4989,-4.0119,0;-2.8517,.0533,0;-2.3542,.9208,0;-.5006,-3.0113,0;.4994,-3.0119,0;-1.9842,-.4442,0;-1.4867,.4233,0;
Duplicates	CHEMBL100346
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100346.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100346.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100346.sdf