CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109650_s0_p7 (10383)

Formula C₁₀H₁₉N₄O₅P

MW 306.26

InChIKey PHKWJHIGQILRLN-JZMXOKCUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.68

logP -1.7142

PSA 144.82

MR 75.3869

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.2806

PM7_Total_Energy_ev -3878.66985

PM7_Electronic_Energy_ev -27728.91581

PM7_Dipole_Debye 20.73262

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.855

PM7_LUMO_Energy_ev -0.905

PM7_COSMO_Area_square_ang 284.9

PM7_COSMO_Volue_cubic_ang 338.02

PM7_Electron_Affinity_ev 0.905

PM7_Ionization_Energy_ev 5.855

PM7_Energy_Gap_ev 4.95

PM7_Global_Hardness_ev 2.475

PM7_Global_Softness_ev 0.40404040404040403

PM7_Chemical_Potential_ev -3.38

PM7_Electronigativity_ev 3.38

PM7_Back_Donation_Energy_ev -0.61875

PM7_Electrophilicity_ev 2.3079595959595958

OPENEYE_Name [(2~{S})-3-(6-amino-2-oxo-1~{H}-pyrimidin-3-ium-3-yl)-2-(phosphonatomethoxy)propyl]-dimethyl-ammonium

SMILES c1c[n+](c(=O)[nH]c1N)CC(C[NH+](C)C)OCP(=O)([O-])[O-]

Canonical_SMILES Nc1ccn(c(=O)[nH]1)C[C@H](C[NH+](C)C)OCP(=O)(O)O

InChI 1/C10H19N4O5P/c1-13(2)5-8(19-7-20(16,17)18)6-14-4-3-9(11)12-10(14)15/h3-4,8H,5-7H2,1-2H3,(H4,11,12,15,16,17,18)/f/h12-13H,11H2

InChI_3D 1S/C10H20N4O5P/c1-13(2)5-8(19-7-20(16,17)18)6-14-4-3-9(11)12-10(14)15/h3-4,8H,5-7H2,1-2H3,(H3,11,12,15)(H2,16,17,18)/p+1/t8-/m0/s1

AuxInfo 1/6/N:5,6,1,2,8,7,9,10,3,4,13,11,14,12,15,16,17,18,19,20/E:(1,2)(16,17,18)/F:m/E:m/rA:39cCCCCCCCCCCNN+NN+OOO-O-OPHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;;;;;;s7s8;s3s4;d2s4s7;s3;s5s6s8;d4;;;;s9s10;s9d16s17s18;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;s13;s11;s14;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;1.8674,5.5126,0;.8674,6.5126,0;.8674,2.5126,0;.8674,4.5126,0;2.8674,3.5126,0;.8674,3.5126,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;.8674,5.5126,0;2.6023,1.5026,0;3.8674,2.5126,0;3.8674,4.5126,0;4.8674,3.5126,0;1.8674,3.5126,0;3.8674,3.5126,0;-.4327,-.2506,0;-.4337,1.2538,0;1.8674,5.0126,0;1.8674,6.0126,0;2.3674,5.5126,0;1.3674,6.5126,0;.3674,6.5126,0;.8674,7.0126,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,4.5126,0;1.3674,4.5126,0;2.8674,3.0126,0;2.8674,4.0126,0;.3674,3.5126,0;.4344,-1.7476,0;1.3004,-1.7476,0;2.1675,-.2506,0;.3674,5.5126,0;

Duplicates CHEMBL109650_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109650_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109650_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109650_s0_p7.sdf

Formula	C₁₀H₁₉N₄O₅P
MW	306.26
InChIKey	PHKWJHIGQILRLN-JZMXOKCUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.68
logP	-1.7142
PSA	144.82
MR	75.3869
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.2806
PM7_Total_Energy_ev	-3878.66985
PM7_Electronic_Energy_ev	-27728.91581
PM7_Dipole_Debye	20.73262
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.855
PM7_LUMO_Energy_ev	-0.905
PM7_COSMO_Area_square_ang	284.9
PM7_COSMO_Volue_cubic_ang	338.02
PM7_Electron_Affinity_ev	0.905
PM7_Ionization_Energy_ev	5.855
PM7_Energy_Gap_ev	4.95
PM7_Global_Hardness_ev	2.475
PM7_Global_Softness_ev	0.40404040404040403
PM7_Chemical_Potential_ev	-3.38
PM7_Electronigativity_ev	3.38
PM7_Back_Donation_Energy_ev	-0.61875
PM7_Electrophilicity_ev	2.3079595959595958
OPENEYE_Name	[(2~{S})-3-(6-amino-2-oxo-1~{H}-pyrimidin-3-ium-3-yl)-2-(phosphonatomethoxy)propyl]-dimethyl-ammonium
SMILES	c1c[n+](c(=O)[nH]c1N)CC(C[NH+](C)C)OCP(=O)([O-])[O-]
Canonical_SMILES	Nc1ccn(c(=O)[nH]1)C[C@H](C[NH+](C)C)OCP(=O)(O)O
InChI	1/C10H19N4O5P/c1-13(2)5-8(19-7-20(16,17)18)6-14-4-3-9(11)12-10(14)15/h3-4,8H,5-7H2,1-2H3,(H4,11,12,15,16,17,18)/f/h12-13H,11H2
InChI_3D	1S/C10H20N4O5P/c1-13(2)5-8(19-7-20(16,17)18)6-14-4-3-9(11)12-10(14)15/h3-4,8H,5-7H2,1-2H3,(H3,11,12,15)(H2,16,17,18)/p+1/t8-/m0/s1
AuxInfo	1/6/N:5,6,1,2,8,7,9,10,3,4,13,11,14,12,15,16,17,18,19,20/E:(1,2)(16,17,18)/F:m/E:m/rA:39cCCCCCCCCCCNN+NN+OOO-O-OPHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;;;;;;s7s8;s3s4;d2s4s7;s3;s5s6s8;d4;;;;s9s10;s9d16s17s18;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;s13;s11;s14;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;1.8674,5.5126,0;.8674,6.5126,0;.8674,2.5126,0;.8674,4.5126,0;2.8674,3.5126,0;.8674,3.5126,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;.8674,5.5126,0;2.6023,1.5026,0;3.8674,2.5126,0;3.8674,4.5126,0;4.8674,3.5126,0;1.8674,3.5126,0;3.8674,3.5126,0;-.4327,-.2506,0;-.4337,1.2538,0;1.8674,5.0126,0;1.8674,6.0126,0;2.3674,5.5126,0;1.3674,6.5126,0;.3674,6.5126,0;.8674,7.0126,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,4.5126,0;1.3674,4.5126,0;2.8674,3.0126,0;2.8674,4.0126,0;.3674,3.5126,0;.4344,-1.7476,0;1.3004,-1.7476,0;2.1675,-.2506,0;.3674,5.5126,0;
Duplicates	CHEMBL109650_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109650_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109650_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109650_s0_p7.sdf