CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112137_s0_p7 (13280)

Formula C₁₁H₁₉N₆O₄P

MW 330.28

InChIKey WPXBQDPUMFDIEU-AMCMSJCZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 10

HB_Donor 5

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 -2.25

logP -1.1312

PSA 153.53

MR 82.2129

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.34046

PM7_Total_Energy_ev -4078.50606

PM7_Electronic_Energy_ev -31065.49577

PM7_Dipole_Debye 11.63991

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.035

PM7_LUMO_Energy_ev -1.493

PM7_COSMO_Area_square_ang 293.18

PM7_COSMO_Volue_cubic_ang 360.01

PM7_Electron_Affinity_ev 1.493

PM7_Ionization_Energy_ev 7.035

PM7_Energy_Gap_ev 5.542

PM7_Global_Hardness_ev 2.771

PM7_Global_Softness_ev 0.36088054853843377

PM7_Chemical_Potential_ev -4.264

PM7_Electronigativity_ev 4.264

PM7_Back_Donation_Energy_ev -0.69275

PM7_Electrophilicity_ev 3.280710212919524

OPENEYE_Name [(2~{S})-3-(6-amino-7~{H}-purin-9-ium-9-yl)-2-(phosphonatomethoxy)propyl]-dimethyl-ammonium

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

Canonical_SMILES Nc1ncnc2c1[nH]cn2C[C@H](C[NH+](C)C)OCP(=O)(O)O

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/h15-16H,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)/p+1/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:m/E:m/rA:41cCCCCCCCCCCCNNNN+NN+OO-O-OPHHHHHHHHHHHHHHHHHHH/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;s12;s17;/rC:2.4178,-1.0115,0;-.868,-1.5137,0;.868,-.5079,0;.868,-1.515,0;;-.4095,-4.6554,0;-1.6695,-4.0133,0;2.1348,-2.7774,0;.2326,-3.3953,0;1.8016,-4.9885,0;1.1837,-3.0863,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;-.7184,-3.7043,0;3.0617,-5.6306,0;1.1595,-6.2485,0;2.4196,-6.8906,0;1.4927,-4.0374,0;2.1106,-5.9396,0;2.9178,-1.0115,0;-1.3007,-1.7643,0;-.885,-4.8098,0;.0661,-4.5009,0;-.255,-5.1309,0;-1.515,-4.4888,0;-1.824,-3.5377,0;-2.1451,-4.1677,0;2.6103,-2.6229,0;2.2893,-3.2529,0;.3871,-3.8708,0;.0781,-2.9198,0;2.2772,-4.834,0;1.3261,-5.143,0;1.0292,-2.6108,0;-.433,1.25,0;.433,1.25,0;1.9803,.2786,0;-.8729,-3.2287,0;

Duplicates CHEMBL112137_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112137_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112137_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112137_s0_p7.sdf

Formula	C₁₁H₁₉N₆O₄P
MW	330.28
InChIKey	WPXBQDPUMFDIEU-AMCMSJCZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	10
HB_Donor	5
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	-2.25
logP	-1.1312
PSA	153.53
MR	82.2129
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.34046
PM7_Total_Energy_ev	-4078.50606
PM7_Electronic_Energy_ev	-31065.49577
PM7_Dipole_Debye	11.63991
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.035
PM7_LUMO_Energy_ev	-1.493
PM7_COSMO_Area_square_ang	293.18
PM7_COSMO_Volue_cubic_ang	360.01
PM7_Electron_Affinity_ev	1.493
PM7_Ionization_Energy_ev	7.035
PM7_Energy_Gap_ev	5.542
PM7_Global_Hardness_ev	2.771
PM7_Global_Softness_ev	0.36088054853843377
PM7_Chemical_Potential_ev	-4.264
PM7_Electronigativity_ev	4.264
PM7_Back_Donation_Energy_ev	-0.69275
PM7_Electrophilicity_ev	3.280710212919524
OPENEYE_Name	[(2~{S})-3-(6-amino-7~{H}-purin-9-ium-9-yl)-2-(phosphonatomethoxy)propyl]-dimethyl-ammonium
SMILES	c1[nH]c2c([n+]1CC(C[NH+](C)C)OCP(=O)([O-])[O-])ncnc2N
Canonical_SMILES	Nc1ncnc2c1[nH]cn2C[C@H](C[NH+](C)C)OCP(=O)(O)O
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/h15-16H,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)/p+1/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:m/E:m/rA:41cCCCCCCCCCCCNNNN+NN+OO-O-OPHHHHHHHHHHHHHHHHHHH/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;s12;s17;/rC:2.4178,-1.0115,0;-.868,-1.5137,0;.868,-.5079,0;.868,-1.515,0;;-.4095,-4.6554,0;-1.6695,-4.0133,0;2.1348,-2.7774,0;.2326,-3.3953,0;1.8016,-4.9885,0;1.1837,-3.0863,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;-.7184,-3.7043,0;3.0617,-5.6306,0;1.1595,-6.2485,0;2.4196,-6.8906,0;1.4927,-4.0374,0;2.1106,-5.9396,0;2.9178,-1.0115,0;-1.3007,-1.7643,0;-.885,-4.8098,0;.0661,-4.5009,0;-.255,-5.1309,0;-1.515,-4.4888,0;-1.824,-3.5377,0;-2.1451,-4.1677,0;2.6103,-2.6229,0;2.2893,-3.2529,0;.3871,-3.8708,0;.0781,-2.9198,0;2.2772,-4.834,0;1.3261,-5.143,0;1.0292,-2.6108,0;-.433,1.25,0;.433,1.25,0;1.9803,.2786,0;-.8729,-3.2287,0;
Duplicates	CHEMBL112137_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112137_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112137_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112137_s0_p7.sdf