CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109310 (9991)

Formula C₁₅H₁₆N₄O₂

MW 284.32

InChIKey IFJDJURWXQXVGS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.41

logP 1.908

PSA 61.94

MR 80.493

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.04872

PM7_Total_Energy_ev -3392.34542

PM7_Electronic_Energy_ev -24168.35825

PM7_Dipole_Debye 6.12131

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.959

PM7_LUMO_Energy_ev -0.778

PM7_COSMO_Area_square_ang 310.48

PM7_COSMO_Volue_cubic_ang 337.52

PM7_Electron_Affinity_ev 0.778

PM7_Ionization_Energy_ev 8.959

PM7_Energy_Gap_ev 8.181

PM7_Global_Hardness_ev 4.0905

PM7_Global_Softness_ev 0.2444688913335778

PM7_Chemical_Potential_ev -4.8685

PM7_Electronigativity_ev 4.8685

PM7_Back_Donation_Energy_ev -1.022625

PM7_Electrophilicity_ev 2.8972365542109766

OPENEYE_Name 5-methyl-1-phenyl-6-propoxy-pyrazolo[5,4-d]pyrimidin-4-one

SMILES c1ccc(cc1)n2c3c(cn2)c(=O)n(c(n3)OCCC)C

Canonical_SMILES CCCOc1nc2n(ncc2c(=O)n1C)c1ccccc1

InChI 1/C15H16N4O2/c1-3-9-21-15-17-13-12(14(20)18(15)2)10-16-19(13)11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3

InChI_3D 1S/C15H16N4O2/c1-3-9-21-15-17-13-12(14(20)18(15)2)10-16-19(13)11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3

AuxInfo 1/0/N:12,13,14,1,2,3,4,5,15,6,8,7,9,10,11,16,17,19,18,20,21/E:(5,6)(7,8)/rA:37nCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;d4s5;d7;s7;;;;s12;s14;d6;s9d11;s8s9s16;s10s11s13;d10;s11s15;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;/rC:2.7559,-4.6894,0;1.7772,-4.4843,0;3.4273,-3.9482,0;1.4666,-3.5283,0;3.1167,-2.9922,0;1.8258,-.1969,0;.868,-.5079,0;2.1348,-2.7774,0;.868,-1.515,0;;-.868,-1.5137,0;-1.7291,-5.0149,0;-1.7355,-.0104,0;-1.7305,-4.0149,0;-1.7319,-3.0149,0;2.4178,-1.0115,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;0,1,0;-1.7333,-2.0149,0;2.9104,-5.1649,0;1.4431,-4.8563,0;3.9162,-4.0529,0;.9772,-3.4257,0;3.4524,-2.6216,0;1.9803,.2786,0;-1.2291,-5.0142,0;-2.2291,-5.0156,0;-1.7284,-5.5149,0;-1.9842,-.4442,0;-1.4867,.4233,0;-2.1692,.2383,0;-2.2305,-4.0156,0;-1.2305,-4.0142,0;-2.2319,-3.0156,0;-1.2319,-3.0142,0;

Duplicates CHEMBL109310

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109310.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109310.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109310.sdf

Formula	C₁₅H₁₆N₄O₂
MW	284.32
InChIKey	IFJDJURWXQXVGS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.41
logP	1.908
PSA	61.94
MR	80.493
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.04872
PM7_Total_Energy_ev	-3392.34542
PM7_Electronic_Energy_ev	-24168.35825
PM7_Dipole_Debye	6.12131
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.959
PM7_LUMO_Energy_ev	-0.778
PM7_COSMO_Area_square_ang	310.48
PM7_COSMO_Volue_cubic_ang	337.52
PM7_Electron_Affinity_ev	0.778
PM7_Ionization_Energy_ev	8.959
PM7_Energy_Gap_ev	8.181
PM7_Global_Hardness_ev	4.0905
PM7_Global_Softness_ev	0.2444688913335778
PM7_Chemical_Potential_ev	-4.8685
PM7_Electronigativity_ev	4.8685
PM7_Back_Donation_Energy_ev	-1.022625
PM7_Electrophilicity_ev	2.8972365542109766
OPENEYE_Name	5-methyl-1-phenyl-6-propoxy-pyrazolo[5,4-d]pyrimidin-4-one
SMILES	c1ccc(cc1)n2c3c(cn2)c(=O)n(c(n3)OCCC)C
Canonical_SMILES	CCCOc1nc2n(ncc2c(=O)n1C)c1ccccc1
InChI	1/C15H16N4O2/c1-3-9-21-15-17-13-12(14(20)18(15)2)10-16-19(13)11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3
InChI_3D	1S/C15H16N4O2/c1-3-9-21-15-17-13-12(14(20)18(15)2)10-16-19(13)11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3
AuxInfo	1/0/N:12,13,14,1,2,3,4,5,15,6,8,7,9,10,11,16,17,19,18,20,21/E:(5,6)(7,8)/rA:37nCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;d4s5;d7;s7;;;;s12;s14;d6;s9d11;s8s9s16;s10s11s13;d10;s11s15;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;/rC:2.7559,-4.6894,0;1.7772,-4.4843,0;3.4273,-3.9482,0;1.4666,-3.5283,0;3.1167,-2.9922,0;1.8258,-.1969,0;.868,-.5079,0;2.1348,-2.7774,0;.868,-1.515,0;;-.868,-1.5137,0;-1.7291,-5.0149,0;-1.7355,-.0104,0;-1.7305,-4.0149,0;-1.7319,-3.0149,0;2.4178,-1.0115,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;0,1,0;-1.7333,-2.0149,0;2.9104,-5.1649,0;1.4431,-4.8563,0;3.9162,-4.0529,0;.9772,-3.4257,0;3.4524,-2.6216,0;1.9803,.2786,0;-1.2291,-5.0142,0;-2.2291,-5.0156,0;-1.7284,-5.5149,0;-1.9842,-.4442,0;-1.4867,.4233,0;-2.1692,.2383,0;-2.2305,-4.0156,0;-1.2305,-4.0142,0;-2.2319,-3.0156,0;-1.2319,-3.0142,0;
Duplicates	CHEMBL109310
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109310.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109310.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109310.sdf