CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108166 (8733)

Formula C₁₁H₁₈ClN₅O₈P₂

MW 445.69

InChIKey PNKXGOOONVKRHI-PDVIDSLHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 13

HB_Donor 5

HB_Acceptor 9

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 13

Lipinski_Violations 1

XLogP3 0

XLogP -0.67

logP 0.8193

PSA 208.77

MR 94.2729

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -424.89643

PM7_Total_Energy_ev -5511.09611

PM7_Electronic_Energy_ev -40622.22847

PM7_Dipole_Debye 1.36079

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.972

PM7_LUMO_Energy_ev -0.651

PM7_COSMO_Area_square_ang 391.65

PM7_COSMO_Volue_cubic_ang 444.06

PM7_Electron_Affinity_ev 0.651

PM7_Ionization_Energy_ev 8.972

PM7_Energy_Gap_ev 8.321

PM7_Global_Hardness_ev 4.1605

PM7_Global_Softness_ev 0.24035572647518327

PM7_Chemical_Potential_ev -4.8115

PM7_Electronigativity_ev 4.8115

PM7_Back_Donation_Energy_ev -1.040125

PM7_Electrophilicity_ev 2.7821814986179545

OPENEYE_Name [4-[2-chloro-6-(methylamino)purin-9-yl]-2-(phosphonooxymethyl)butyl] dihydrogen phosphate

SMILES c1nc2c(n1CCC(COP(=O)(O)O)COP(=O)(O)O)nc(nc2NC)Cl

Canonical_SMILES CNc1nc(Cl)nc2c1ncn2CCC(COP(=O)(O)O)COP(=O)(O)O

InChI 1/C11H18ClN5O8P2/c1-13-9-8-10(16-11(12)15-9)17(6-14-8)3-2-7(4-24-26(18,19)20)5-25-27(21,22)23/h6-7H,2-5H2,1H3,(H,13,15,16)(H2,18,19,20)(H2,21,22,23)/f/h13,18-19,21-22H

InChI_3D 1S/C11H18ClN5O8P2/c1-13-9-8-10(16-11(12)15-9)17(6-14-8)3-2-7(4-24-26(18,19)20)5-25-27(21,22)23/h6-7H,2-5H2,1H3,(H,13,15,16)(H2,18,19,20)(H2,21,22,23)

AuxInfo 1/1/N:6,7,8,9,10,1,11,2,4,3,5,27,16,12,14,13,15,17,19,20,18,21,22,23,24,25,26/E:(4,5)(18,19,20,21,22,23)(24,25)(26,27)/gE:(2,3)/F:6,7,8,9,10,1,11,2,4,3,5,27,16,12,14,13,15,19,20,17,21,22,18,23,24,25,26/E:(4,5)(18,19,21,22)(20,23)(24,25)(26,27)/rA:45nCCCCCCCCCCCNNNNNOOOOOOOOPPClHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;s7;;;s7s9s10;d1s2;s3d5;d4s5;s1s3s8;s4s6;;;;;;;s9;s10;d17s19s20s23;d18s21s22s24;s5;s1;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s16;s19;s20;s21;s22;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;.866,1.5,0;2.4437,-3.7284,0;2.1348,-2.7774,0;3.7038,-4.3705,0;1.8016,-4.9885,0;2.7527,-4.6795,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;6.557,-3.4436,0;-1.0516,-5.9154,0;5.9149,-4.7037,0;5.297,-2.8015,0;-.4095,-4.6554,0;.2085,-6.5575,0;4.6549,-4.0616,0;.8506,-5.2975,0;5.6059,-3.7526,0;-.1005,-5.6064,0;-1.7333,-2.0149,0;2.9178,-1.0115,0;1.116,1.067,0;.616,1.933,0;1.299,1.75,0;2.9193,-3.574,0;1.9682,-3.8829,0;1.6592,-2.9319,0;2.6103,-2.6229,0;3.5493,-3.895,0;3.8583,-4.8461,0;1.9561,-5.464,0;1.6472,-4.5129,0;2.9072,-5.1551,0;-.433,1.25,0;6.404,-4.8077,0;4.8079,-2.6976,0;-.8985,-4.5514,0;.6975,-6.6615,0;

Duplicates CHEMBL108166

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108166.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108166.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108166.sdf

Formula	C₁₁H₁₈ClN₅O₈P₂
MW	445.69
InChIKey	PNKXGOOONVKRHI-PDVIDSLHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	13
HB_Donor	5
HB_Acceptor	9
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	13
Lipinski_Violations	1
XLogP3	0
XLogP	-0.67
logP	0.8193
PSA	208.77
MR	94.2729
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-424.89643
PM7_Total_Energy_ev	-5511.09611
PM7_Electronic_Energy_ev	-40622.22847
PM7_Dipole_Debye	1.36079
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.972
PM7_LUMO_Energy_ev	-0.651
PM7_COSMO_Area_square_ang	391.65
PM7_COSMO_Volue_cubic_ang	444.06
PM7_Electron_Affinity_ev	0.651
PM7_Ionization_Energy_ev	8.972
PM7_Energy_Gap_ev	8.321
PM7_Global_Hardness_ev	4.1605
PM7_Global_Softness_ev	0.24035572647518327
PM7_Chemical_Potential_ev	-4.8115
PM7_Electronigativity_ev	4.8115
PM7_Back_Donation_Energy_ev	-1.040125
PM7_Electrophilicity_ev	2.7821814986179545
OPENEYE_Name	[4-[2-chloro-6-(methylamino)purin-9-yl]-2-(phosphonooxymethyl)butyl] dihydrogen phosphate
SMILES	c1nc2c(n1CCC(COP(=O)(O)O)COP(=O)(O)O)nc(nc2NC)Cl
Canonical_SMILES	CNc1nc(Cl)nc2c1ncn2CCC(COP(=O)(O)O)COP(=O)(O)O
InChI	1/C11H18ClN5O8P2/c1-13-9-8-10(16-11(12)15-9)17(6-14-8)3-2-7(4-24-26(18,19)20)5-25-27(21,22)23/h6-7H,2-5H2,1H3,(H,13,15,16)(H2,18,19,20)(H2,21,22,23)/f/h13,18-19,21-22H
InChI_3D	1S/C11H18ClN5O8P2/c1-13-9-8-10(16-11(12)15-9)17(6-14-8)3-2-7(4-24-26(18,19)20)5-25-27(21,22)23/h6-7H,2-5H2,1H3,(H,13,15,16)(H2,18,19,20)(H2,21,22,23)
AuxInfo	1/1/N:6,7,8,9,10,1,11,2,4,3,5,27,16,12,14,13,15,17,19,20,18,21,22,23,24,25,26/E:(4,5)(18,19,20,21,22,23)(24,25)(26,27)/gE:(2,3)/F:6,7,8,9,10,1,11,2,4,3,5,27,16,12,14,13,15,19,20,17,21,22,18,23,24,25,26/E:(4,5)(18,19,21,22)(20,23)(24,25)(26,27)/rA:45nCCCCCCCCCCCNNNNNOOOOOOOOPPClHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;s7;;;s7s9s10;d1s2;s3d5;d4s5;s1s3s8;s4s6;;;;;;;s9;s10;d17s19s20s23;d18s21s22s24;s5;s1;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s16;s19;s20;s21;s22;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;.866,1.5,0;2.4437,-3.7284,0;2.1348,-2.7774,0;3.7038,-4.3705,0;1.8016,-4.9885,0;2.7527,-4.6795,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;6.557,-3.4436,0;-1.0516,-5.9154,0;5.9149,-4.7037,0;5.297,-2.8015,0;-.4095,-4.6554,0;.2085,-6.5575,0;4.6549,-4.0616,0;.8506,-5.2975,0;5.6059,-3.7526,0;-.1005,-5.6064,0;-1.7333,-2.0149,0;2.9178,-1.0115,0;1.116,1.067,0;.616,1.933,0;1.299,1.75,0;2.9193,-3.574,0;1.9682,-3.8829,0;1.6592,-2.9319,0;2.6103,-2.6229,0;3.5493,-3.895,0;3.8583,-4.8461,0;1.9561,-5.464,0;1.6472,-4.5129,0;2.9072,-5.1551,0;-.433,1.25,0;6.404,-4.8077,0;4.8079,-2.6976,0;-.8985,-4.5514,0;.6975,-6.6615,0;
Duplicates	CHEMBL108166
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108166.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108166.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108166.sdf