CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112137_s0_p0 (13279)

Formula C₁₁H₁₉N₆O₄P

MW 330.28

InChIKey WPXBQDPUMFDIEU-SWSWPSPXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.8

logP 0.2859

PSA 152.33

MR 80.9552

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.6439

PM7_Total_Energy_ev -4082.41085

PM7_Electronic_Energy_ev -30218.36448

PM7_Dipole_Debye 6.64153

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.591

PM7_LUMO_Energy_ev -0.094

PM7_COSMO_Area_square_ang 307.03

PM7_COSMO_Volue_cubic_ang 371.48

PM7_Electron_Affinity_ev 0.094

PM7_Ionization_Energy_ev 8.591

PM7_Energy_Gap_ev 8.497

PM7_Global_Hardness_ev 4.2485

PM7_Global_Softness_ev 0.23537719195010004

PM7_Chemical_Potential_ev -4.3425

PM7_Electronigativity_ev 4.3425

PM7_Back_Donation_Energy_ev -1.062125

PM7_Electrophilicity_ev 2.2192898964340357

OPENEYE_Name [(1~{S})-1-[(6-aminopurin-9-ium-7-id-9-yl)methyl]-2-(dimethylamino)ethoxy]methylphosphonic acid

SMILES c1[n-]c2c([n+]1CC(CN(C)C)OCP(=O)(O)O)ncnc2N

Canonical_SMILES CN(C[C@@H](Cn1c[nH]c2c1ncnc2N)OCP(=O)(O)O)C

InChI 1/C11H19N6O4P/c1-16(2)3-8(21-7-22(18,19)20)4-17-6-15-9-10(12)13-5-14-11(9)17/h5-6,8H,3-4,7H2,1-2H3,(H4,12,13,14,18,19,20)/f/h18-19H,12H2

InChI_3D 1S/C11H20N6O4P/c1-16(2)3-8(21-7-22(18,19)20)4-17-6-15-9-10(12)13-5-14-11(9)17/h5-6,8,15H,3-4,7H2,1-2H3,(H2,12,13,14)(H2,18,19,20)/t8-/m0/s1

AuxInfo 1/6/N:6,7,9,8,2,1,10,11,3,5,4,16,14,13,12,17,15,18,19,20,21,22/E:(1,2)(18,19,20)/F:6,7,9,8,2,1,10,11,3,5,4,16,14,13,12,17,15,19,20,18,21,22/E:(1,2)(18,19)/rA:41cCCCCCCCCCCCN-NNN+NNOOOOPHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;;;;s8s9;s1s3;d2s4;s2d5;d1s4s8;s5;s6s7s9;;;;s10s11;s10d18s19s20;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s16;s16;s19;s20;/rC:2.4178,-1.0115,0;-.868,-1.5137,0;.868,-.5079,0;.868,-1.515,0;;2.3925,-6.3737,0;4.0398,-5.8385,0;2.1348,-2.7774,0;2.7527,-4.6795,0;.5416,-4.3464,0;2.4437,-3.7284,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;3.0617,-5.6306,0;-.7184,-3.7043,0;-.1005,-5.6064,0;-1.3605,-4.9643,0;1.4927,-4.0374,0;-.4095,-4.6554,0;2.9178,-1.0115,0;-1.3007,-1.7643,0;2.021,-6.0391,0;2.7641,-6.7083,0;2.0579,-6.7453,0;3.9358,-6.3276,0;4.1438,-5.3495,0;4.5289,-5.9425,0;1.6592,-2.9319,0;2.6103,-2.6229,0;2.2772,-4.834,0;3.2282,-4.525,0;.3871,-3.8708,0;.6961,-4.8219,0;2.9193,-3.574,0;-.433,1.25,0;.433,1.25,0;-.4351,-5.978,0;-1.7321,-4.6297,0;

Duplicates CHEMBL112137_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112137_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112137_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112137_s0_p0.sdf

Formula	C₁₁H₁₉N₆O₄P
MW	330.28
InChIKey	WPXBQDPUMFDIEU-SWSWPSPXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.8
logP	0.2859
PSA	152.33
MR	80.9552
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.6439
PM7_Total_Energy_ev	-4082.41085
PM7_Electronic_Energy_ev	-30218.36448
PM7_Dipole_Debye	6.64153
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.591
PM7_LUMO_Energy_ev	-0.094
PM7_COSMO_Area_square_ang	307.03
PM7_COSMO_Volue_cubic_ang	371.48
PM7_Electron_Affinity_ev	0.094
PM7_Ionization_Energy_ev	8.591
PM7_Energy_Gap_ev	8.497
PM7_Global_Hardness_ev	4.2485
PM7_Global_Softness_ev	0.23537719195010004
PM7_Chemical_Potential_ev	-4.3425
PM7_Electronigativity_ev	4.3425
PM7_Back_Donation_Energy_ev	-1.062125
PM7_Electrophilicity_ev	2.2192898964340357
OPENEYE_Name	[(1~{S})-1-[(6-aminopurin-9-ium-7-id-9-yl)methyl]-2-(dimethylamino)ethoxy]methylphosphonic acid
SMILES	c1[n-]c2c([n+]1CC(CN(C)C)OCP(=O)(O)O)ncnc2N
Canonical_SMILES	CN(C[C@@H](Cn1c[nH]c2c1ncnc2N)OCP(=O)(O)O)C
InChI	1/C11H19N6O4P/c1-16(2)3-8(21-7-22(18,19)20)4-17-6-15-9-10(12)13-5-14-11(9)17/h5-6,8H,3-4,7H2,1-2H3,(H4,12,13,14,18,19,20)/f/h18-19H,12H2
InChI_3D	1S/C11H20N6O4P/c1-16(2)3-8(21-7-22(18,19)20)4-17-6-15-9-10(12)13-5-14-11(9)17/h5-6,8,15H,3-4,7H2,1-2H3,(H2,12,13,14)(H2,18,19,20)/t8-/m0/s1
AuxInfo	1/6/N:6,7,9,8,2,1,10,11,3,5,4,16,14,13,12,17,15,18,19,20,21,22/E:(1,2)(18,19,20)/F:6,7,9,8,2,1,10,11,3,5,4,16,14,13,12,17,15,19,20,18,21,22/E:(1,2)(18,19)/rA:41cCCCCCCCCCCCN-NNN+NNOOOOPHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;;;;s8s9;s1s3;d2s4;s2d5;d1s4s8;s5;s6s7s9;;;;s10s11;s10d18s19s20;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s16;s16;s19;s20;/rC:2.4178,-1.0115,0;-.868,-1.5137,0;.868,-.5079,0;.868,-1.515,0;;2.3925,-6.3737,0;4.0398,-5.8385,0;2.1348,-2.7774,0;2.7527,-4.6795,0;.5416,-4.3464,0;2.4437,-3.7284,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;3.0617,-5.6306,0;-.7184,-3.7043,0;-.1005,-5.6064,0;-1.3605,-4.9643,0;1.4927,-4.0374,0;-.4095,-4.6554,0;2.9178,-1.0115,0;-1.3007,-1.7643,0;2.021,-6.0391,0;2.7641,-6.7083,0;2.0579,-6.7453,0;3.9358,-6.3276,0;4.1438,-5.3495,0;4.5289,-5.9425,0;1.6592,-2.9319,0;2.6103,-2.6229,0;2.2772,-4.834,0;3.2282,-4.525,0;.3871,-3.8708,0;.6961,-4.8219,0;2.9193,-3.574,0;-.433,1.25,0;.433,1.25,0;-.4351,-5.978,0;-1.7321,-4.6297,0;
Duplicates	CHEMBL112137_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112137_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112137_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112137_s0_p0.sdf