CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109828_s0_p7 (10588)

Formula C₉H₁₅N₆O₄P

MW 302.23

InChIKey NGGJBXZBFOTGHA-OHYWEWOENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 10

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -3.13

logP -1.0338

PSA 176.73

MR 72.4103

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.57707

PM7_Total_Energy_ev -3778.93504

PM7_Electronic_Energy_ev -26649.95958

PM7_Dipole_Debye 10.83733

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.276

PM7_LUMO_Energy_ev -1.635

PM7_COSMO_Area_square_ang 262.91

PM7_COSMO_Volue_cubic_ang 312.44

PM7_Electron_Affinity_ev 1.635

PM7_Ionization_Energy_ev 7.276

PM7_Energy_Gap_ev 5.641

PM7_Global_Hardness_ev 2.8205

PM7_Global_Softness_ev 0.35454706612302783

PM7_Chemical_Potential_ev -4.4555

PM7_Electronigativity_ev 4.4555

PM7_Back_Donation_Energy_ev -0.705125

PM7_Electrophilicity_ev 3.5191420404183655

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

SMILES c1[nH]c2c([n+]1CC(C[NH3+])OCP(=O)([O-])[O-])ncnc2N

Canonical_SMILES [NH3+]C[C@@H](Cn1c[nH]c2c1ncnc2N)OCP(=O)(O)O

InChI 1/C9H15N6O4P/c10-1-6(19-5-20(16,17)18)2-15-4-14-7-8(11)12-3-13-9(7)15/h3-4,6H,1-2,5,10H2,(H4,11,12,13,16,17,18)/f/h10,14H,11H2

InChI_3D 1S/C9H16N6O4P/c10-1-6(19-5-20(16,17)18)2-15-4-14-7-8(11)12-3-13-9(7)15/h3-4,6,14H,1-2,5,10H2,(H2,11,12,13)(H2,16,17,18)/p+1/t6-/m0/s1

AuxInfo 1/6/N:7,6,2,1,8,9,3,5,4,15,14,12,11,10,13,16,17,18,19,20/E:(16,17,18)/F:m/E:m/rA:35cCCCCCCCCCNNNN+NN+OO-O-OPHHHHHHHHHHHHHHH/rB:;;d3;s3;;;;s6s7;s1s3;d2s4;s2d5;d1s4s6;s5;s7;;;;s8s9;s8d16s17s18;s1;s2;s6;s6;s7;s7;s8;s8;s9;s14;s14;s15;s15;s10;s15;/rC:2.4178,-1.0115,0;-.868,-1.5137,0;.868,-.5079,0;.868,-1.515,0;;2.1348,-2.7774,0;2.7527,-4.6795,0;4.3459,-3.1105,0;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;4.988,-1.8505,0;5.6059,-3.7526,0;6.248,-2.4926,0;3.3948,-3.4195,0;5.297,-2.8015,0;2.9178,-1.0115,0;-1.3007,-1.7643,0;1.6592,-2.9319,0;2.6103,-2.6229,0;3.2282,-4.525,0;2.2772,-4.834,0;4.1914,-2.635,0;4.5004,-3.586,0;1.9682,-3.8829,0;-.433,1.25,0;.433,1.25,0;3.5372,-5.4761,0;2.5861,-5.7851,0;1.9803,.2786,0;3.2162,-6.1061,0;

Duplicates CHEMBL109828_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109828_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109828_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109828_s0_p7.sdf

Formula	C₉H₁₅N₆O₄P
MW	302.23
InChIKey	NGGJBXZBFOTGHA-OHYWEWOENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	10
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-3.13
logP	-1.0338
PSA	176.73
MR	72.4103
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.57707
PM7_Total_Energy_ev	-3778.93504
PM7_Electronic_Energy_ev	-26649.95958
PM7_Dipole_Debye	10.83733
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.276
PM7_LUMO_Energy_ev	-1.635
PM7_COSMO_Area_square_ang	262.91
PM7_COSMO_Volue_cubic_ang	312.44
PM7_Electron_Affinity_ev	1.635
PM7_Ionization_Energy_ev	7.276
PM7_Energy_Gap_ev	5.641
PM7_Global_Hardness_ev	2.8205
PM7_Global_Softness_ev	0.35454706612302783
PM7_Chemical_Potential_ev	-4.4555
PM7_Electronigativity_ev	4.4555
PM7_Back_Donation_Energy_ev	-0.705125
PM7_Electrophilicity_ev	3.5191420404183655
OPENEYE_Name	[(2~{S})-3-(6-amino-7~{H}-purin-9-ium-9-yl)-2-(phosphonatomethoxy)propyl]ammonium
SMILES	c1[nH]c2c([n+]1CC(C[NH3+])OCP(=O)([O-])[O-])ncnc2N
Canonical_SMILES	[NH3+]C[C@@H](Cn1c[nH]c2c1ncnc2N)OCP(=O)(O)O
InChI	1/C9H15N6O4P/c10-1-6(19-5-20(16,17)18)2-15-4-14-7-8(11)12-3-13-9(7)15/h3-4,6H,1-2,5,10H2,(H4,11,12,13,16,17,18)/f/h10,14H,11H2
InChI_3D	1S/C9H16N6O4P/c10-1-6(19-5-20(16,17)18)2-15-4-14-7-8(11)12-3-13-9(7)15/h3-4,6,14H,1-2,5,10H2,(H2,11,12,13)(H2,16,17,18)/p+1/t6-/m0/s1
AuxInfo	1/6/N:7,6,2,1,8,9,3,5,4,15,14,12,11,10,13,16,17,18,19,20/E:(16,17,18)/F:m/E:m/rA:35cCCCCCCCCCNNNN+NN+OO-O-OPHHHHHHHHHHHHHHH/rB:;;d3;s3;;;;s6s7;s1s3;d2s4;s2d5;d1s4s6;s5;s7;;;;s8s9;s8d16s17s18;s1;s2;s6;s6;s7;s7;s8;s8;s9;s14;s14;s15;s15;s10;s15;/rC:2.4178,-1.0115,0;-.868,-1.5137,0;.868,-.5079,0;.868,-1.515,0;;2.1348,-2.7774,0;2.7527,-4.6795,0;4.3459,-3.1105,0;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;4.988,-1.8505,0;5.6059,-3.7526,0;6.248,-2.4926,0;3.3948,-3.4195,0;5.297,-2.8015,0;2.9178,-1.0115,0;-1.3007,-1.7643,0;1.6592,-2.9319,0;2.6103,-2.6229,0;3.2282,-4.525,0;2.2772,-4.834,0;4.1914,-2.635,0;4.5004,-3.586,0;1.9682,-3.8829,0;-.433,1.25,0;.433,1.25,0;3.5372,-5.4761,0;2.5861,-5.7851,0;1.9803,.2786,0;3.2162,-6.1061,0;
Duplicates	CHEMBL109828_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109828_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109828_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109828_s0_p7.sdf