CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102035 (2196)

Formula C₁₈H₂₅N₇O₄

MW 403.44

InChIKey SZQIRVBJFJWUEK-SDRQFZCRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 11

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 0.24

logP 0.6549

PSA 157.36

MR 104.385

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.89328

PM7_Total_Energy_ev -5031.08356

PM7_Electronic_Energy_ev -42706.13257

PM7_Dipole_Debye 4.68578

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.833

PM7_LUMO_Energy_ev -0.551

PM7_COSMO_Area_square_ang 409.22

PM7_COSMO_Volue_cubic_ang 466.13

PM7_Electron_Affinity_ev 0.551

PM7_Ionization_Energy_ev 8.833

PM7_Energy_Gap_ev 8.282

PM7_Global_Hardness_ev 4.141

PM7_Global_Softness_ev 0.24148756339048538

PM7_Chemical_Potential_ev -4.692

PM7_Electronigativity_ev 4.692

PM7_Back_Donation_Energy_ev -1.03525

PM7_Electrophilicity_ev 2.6581579328664575

OPENEYE_Name (2~{R},3~{R},4~{S},5~{R})-2-[6-amino-2-(1-pentylpyrazol-4-yl)purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol

SMILES c1c(cn(n1)CCCCC)c2nc3c(c(n2)N)ncn3C4C(C(C(O4)CO)O)O

Canonical_SMILES CCCCCn1ncc(c1)c1nc(N)c2c(n1)n(cn2)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CO

InChI 1/C18H25N7O4/c1-2-3-4-5-24-7-10(6-21-24)16-22-15(19)12-17(23-16)25(9-20-12)18-14(28)13(27)11(8-26)29-18/h6-7,9,11,13-14,18,26-28H,2-5,8H2,1H3,(H2,19,22,23)/f/h19H2

InChI_3D 1S/C18H25N7O4/c1-2-3-4-5-24-7-10(6-21-24)16-22-15(19)12-17(23-16)25(9-20-12)18-14(28)13(27)11(8-26)29-18/h6-7,9,11,13-14,18,26-28H,2-5,8H2,1H3,(H2,19,22,23)/t11-,13-,14-,18-/m1/s1

AuxInfo 1/1/N:13,15,16,17,18,1,2,14,3,4,11,5,9,10,7,8,6,12,25,20,19,22,21,23,24,29,27,28,26/F:m/rA:54cCCCCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1d2;;d5;s5;s4;;s9;s9;s10;;s11;s13;s15;s16;s17;d1;d3s5;s6d8;d7s8;s2s18s19;s3s6s12;s7;s11s12;s9;s10;s14;s1;s2;s3;s9;s10;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s25;s25;s27;s28;s29;/rC:-1.8378,-3.0094,0;-2.6493,-1.6101,0;2.4178,-1.0115,0;-1.7333,-2.0149,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-7.4012,-2.9363,0;.512,-5.6468,0;-7.2979,-1.9417,0;-6.3033,-2.0449,0;-5.3086,-2.1481,0;-4.314,-2.2513,0;-2.815,-3.2234,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;-3.3193,-2.3546,0;1.8258,-1.8263,0;0,1,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;.2034,-6.598,0;-1.4651,-3.3428,0;-2.754,-1.1211,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;-7.8985,-2.8847,0;-6.9038,-2.9879,0;-7.4528,-3.4337,0;.9876,-5.8011,0;.0365,-5.4925,0;-7.2463,-1.4443,0;-7.7953,-1.8901,0;-6.3549,-2.5422,0;-6.2517,-1.5476,0;-5.257,-1.6508,0;-5.3602,-2.6454,0;-4.2623,-1.754,0;-4.3656,-2.7487,0;-.433,1.25,0;.433,1.25,0;3.3287,-5.9161,0;4.5074,-2.8213,0;.5381,-6.9694,0;

Duplicates CHEMBL102035

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102035.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102035.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102035.sdf

Formula	C₁₈H₂₅N₇O₄
MW	403.44
InChIKey	SZQIRVBJFJWUEK-SDRQFZCRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	11
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	0.24
logP	0.6549
PSA	157.36
MR	104.385
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.89328
PM7_Total_Energy_ev	-5031.08356
PM7_Electronic_Energy_ev	-42706.13257
PM7_Dipole_Debye	4.68578
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.833
PM7_LUMO_Energy_ev	-0.551
PM7_COSMO_Area_square_ang	409.22
PM7_COSMO_Volue_cubic_ang	466.13
PM7_Electron_Affinity_ev	0.551
PM7_Ionization_Energy_ev	8.833
PM7_Energy_Gap_ev	8.282
PM7_Global_Hardness_ev	4.141
PM7_Global_Softness_ev	0.24148756339048538
PM7_Chemical_Potential_ev	-4.692
PM7_Electronigativity_ev	4.692
PM7_Back_Donation_Energy_ev	-1.03525
PM7_Electrophilicity_ev	2.6581579328664575
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{R})-2-[6-amino-2-(1-pentylpyrazol-4-yl)purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
SMILES	c1c(cn(n1)CCCCC)c2nc3c(c(n2)N)ncn3C4C(C(C(O4)CO)O)O
Canonical_SMILES	CCCCCn1ncc(c1)c1nc(N)c2c(n1)n(cn2)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CO
InChI	1/C18H25N7O4/c1-2-3-4-5-24-7-10(6-21-24)16-22-15(19)12-17(23-16)25(9-20-12)18-14(28)13(27)11(8-26)29-18/h6-7,9,11,13-14,18,26-28H,2-5,8H2,1H3,(H2,19,22,23)/f/h19H2
InChI_3D	1S/C18H25N7O4/c1-2-3-4-5-24-7-10(6-21-24)16-22-15(19)12-17(23-16)25(9-20-12)18-14(28)13(27)11(8-26)29-18/h6-7,9,11,13-14,18,26-28H,2-5,8H2,1H3,(H2,19,22,23)/t11-,13-,14-,18-/m1/s1
AuxInfo	1/1/N:13,15,16,17,18,1,2,14,3,4,11,5,9,10,7,8,6,12,25,20,19,22,21,23,24,29,27,28,26/F:m/rA:54cCCCCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1d2;;d5;s5;s4;;s9;s9;s10;;s11;s13;s15;s16;s17;d1;d3s5;s6d8;d7s8;s2s18s19;s3s6s12;s7;s11s12;s9;s10;s14;s1;s2;s3;s9;s10;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s25;s25;s27;s28;s29;/rC:-1.8378,-3.0094,0;-2.6493,-1.6101,0;2.4178,-1.0115,0;-1.7333,-2.0149,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-7.4012,-2.9363,0;.512,-5.6468,0;-7.2979,-1.9417,0;-6.3033,-2.0449,0;-5.3086,-2.1481,0;-4.314,-2.2513,0;-2.815,-3.2234,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;-3.3193,-2.3546,0;1.8258,-1.8263,0;0,1,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;.2034,-6.598,0;-1.4651,-3.3428,0;-2.754,-1.1211,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;-7.8985,-2.8847,0;-6.9038,-2.9879,0;-7.4528,-3.4337,0;.9876,-5.8011,0;.0365,-5.4925,0;-7.2463,-1.4443,0;-7.7953,-1.8901,0;-6.3549,-2.5422,0;-6.2517,-1.5476,0;-5.257,-1.6508,0;-5.3602,-2.6454,0;-4.2623,-1.754,0;-4.3656,-2.7487,0;-.433,1.25,0;.433,1.25,0;3.3287,-5.9161,0;4.5074,-2.8213,0;.5381,-6.9694,0;
Duplicates	CHEMBL102035
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102035.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102035.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102035.sdf