CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101554 (1641)

Formula C₁₆H₂₅N₅O₂

MW 319.41

InChIKey HBMUACFYFTVHNS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 50

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 3.18

logP 2.0799

PSA 74.71

MR 90.983

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.21391

PM7_Total_Energy_ev -3824.35313

PM7_Electronic_Energy_ev -31510.73138

PM7_Dipole_Debye 2.15872

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.313

PM7_LUMO_Energy_ev -0.803

PM7_COSMO_Area_square_ang 336.1

PM7_COSMO_Volue_cubic_ang 393.07

PM7_Electron_Affinity_ev 0.803

PM7_Ionization_Energy_ev 9.313

PM7_Energy_Gap_ev 8.51

PM7_Global_Hardness_ev 4.255

PM7_Global_Softness_ev 0.23501762632197415

PM7_Chemical_Potential_ev -5.058

PM7_Electronigativity_ev 5.058

PM7_Back_Donation_Energy_ev -1.06375

PM7_Electrophilicity_ev 3.006270740305523

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

SMILES c12c(nnn1C3CCCCC3)n(c(=O)n(c2=O)CCC)CCC

Canonical_SMILES CCCn1c(=O)n(CCC)c2c(c1=O)n(nn2)C1CCCCC1

InChI 1/C16H25N5O2/c1-3-10-19-14-13(15(22)20(11-4-2)16(19)23)21(18-17-14)12-8-6-5-7-9-12/h12H,3-11H2,1-2H3

InChI_3D 1S/C16H25N5O2/c1-3-10-19-14-13(15(22)20(11-4-2)16(19)23)21(18-17-14)12-8-6-5-7-9-12/h12H,3-11H2,1-2H3

AuxInfo 1/0/N:11,12,13,14,5,6,7,8,9,15,16,10,1,2,3,4,17,18,20,21,19,22,23/E:(6,7)(8,9)/rA:48nCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;s7;s8s9;;;s11;s12;s13;s14;s2;d17;s1s10s18;s2s4s15;s3s4s16;d3;d4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;4.0737,2.5294,0;4.1095,1.53,0;3.193,3.0032,0;3.256,.999,0;2.3395,2.4722,0;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;4.2296,3.0044,0;4.5687,2.4593,0;4.5986,1.6339,0;4.2963,1.0662,0;2.8596,3.3757,0;3.5024,3.396,0;3.5905,.6274,0;2.9489,.6044,0;1.8498,2.3712,0;2.154,2.9365,0;1.8718,1.539,0;.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 CHEMBL101554

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101554.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101554.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101554.sdf

Formula	C₁₆H₂₅N₅O₂
MW	319.41
InChIKey	HBMUACFYFTVHNS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	50
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	3.18
logP	2.0799
PSA	74.71
MR	90.983
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.21391
PM7_Total_Energy_ev	-3824.35313
PM7_Electronic_Energy_ev	-31510.73138
PM7_Dipole_Debye	2.15872
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.313
PM7_LUMO_Energy_ev	-0.803
PM7_COSMO_Area_square_ang	336.1
PM7_COSMO_Volue_cubic_ang	393.07
PM7_Electron_Affinity_ev	0.803
PM7_Ionization_Energy_ev	9.313
PM7_Energy_Gap_ev	8.51
PM7_Global_Hardness_ev	4.255
PM7_Global_Softness_ev	0.23501762632197415
PM7_Chemical_Potential_ev	-5.058
PM7_Electronigativity_ev	5.058
PM7_Back_Donation_Energy_ev	-1.06375
PM7_Electrophilicity_ev	3.006270740305523
OPENEYE_Name	1-cyclohexyl-4,6-dipropyl-triazolo[4,5-d]pyrimidine-5,7-dione
SMILES	c12c(nnn1C3CCCCC3)n(c(=O)n(c2=O)CCC)CCC
Canonical_SMILES	CCCn1c(=O)n(CCC)c2c(c1=O)n(nn2)C1CCCCC1
InChI	1/C16H25N5O2/c1-3-10-19-14-13(15(22)20(11-4-2)16(19)23)21(18-17-14)12-8-6-5-7-9-12/h12H,3-11H2,1-2H3
InChI_3D	1S/C16H25N5O2/c1-3-10-19-14-13(15(22)20(11-4-2)16(19)23)21(18-17-14)12-8-6-5-7-9-12/h12H,3-11H2,1-2H3
AuxInfo	1/0/N:11,12,13,14,5,6,7,8,9,15,16,10,1,2,3,4,17,18,20,21,19,22,23/E:(6,7)(8,9)/rA:48nCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;s7;s8s9;;;s11;s12;s13;s14;s2;d17;s1s10s18;s2s4s15;s3s4s16;d3;d4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;4.0737,2.5294,0;4.1095,1.53,0;3.193,3.0032,0;3.256,.999,0;2.3395,2.4722,0;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;4.2296,3.0044,0;4.5687,2.4593,0;4.5986,1.6339,0;4.2963,1.0662,0;2.8596,3.3757,0;3.5024,3.396,0;3.5905,.6274,0;2.9489,.6044,0;1.8498,2.3712,0;2.154,2.9365,0;1.8718,1.539,0;.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	CHEMBL101554
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101554.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101554.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101554.sdf