CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109650_s0_p0 (10382)

Formula C₁₀H₁₉N₄O₅P

MW 306.26

InChIKey PHKWJHIGQILRLN-YGRXQZGMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 40

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 4

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 -1.23

logP -0.2971

PSA 143.62

MR 74.1292

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -229.9391

PM7_Total_Energy_ev -3883.47097

PM7_Electronic_Energy_ev -27426.63127

PM7_Dipole_Debye 4.25326

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.753

PM7_LUMO_Energy_ev 0.075

PM7_COSMO_Area_square_ang 290.02

PM7_COSMO_Volue_cubic_ang 346.58

PM7_Electron_Affinity_ev -0.075

PM7_Ionization_Energy_ev 8.753

PM7_Energy_Gap_ev 8.828

PM7_Global_Hardness_ev 4.414

PM7_Global_Softness_ev 0.22655188038060717

PM7_Chemical_Potential_ev -4.339

PM7_Electronigativity_ev 4.339

PM7_Back_Donation_Energy_ev -1.1035

PM7_Electrophilicity_ev 2.1326371771635704

OPENEYE_Name [(1~{S})-1-[(4-amino-2-oxo-pyrimidin-1-ium-3-id-1-yl)methyl]-2-(dimethylamino)ethoxy]methylphosphonic acid

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

Canonical_SMILES CN(C[C@@H](Cn1ccc([nH]c1=O)N)OCP(=O)(O)O)C

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/h16-17H,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)/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:5,6,1,2,8,7,9,10,3,4,13,11,14,12,15,17,18,16,19,20/E:(1,2)(16,17)/rA:39cCCCCCCCCCCN-N+NNOOOOOPHHHHHHHHHHHHHHHHHHH/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;s17;s18;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.0014,6.0126,0;1.7334,6.0126,0;.8674,2.5126,0;.8674,4.5126,0;-1.1326,3.5126,0;.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;-2.1326,2.5126,0;-2.1326,4.5126,0;-3.1326,3.5126,0;-.1326,3.5126,0;-2.1326,3.5126,0;-.4327,-.2506,0;-.4337,1.2538,0;-.2486,5.5796,0;.2514,6.4456,0;-.4316,6.2626,0;1.4834,6.4456,0;1.9834,5.5796,0;2.1664,6.2626,0;1.3674,2.5126,0;.3674,2.5126,0;1.3674,4.5126,0;.3674,4.5126,0;-1.1326,3.0126,0;-1.1326,4.0126,0;1.3674,3.5126,0;.4344,-1.7476,0;1.3004,-1.7476,0;-2.5656,4.7626,0;-3.3826,3.0796,0;

Duplicates CHEMBL109650_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109650_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109650_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109650_s0_p0.sdf

Formula	C₁₀H₁₉N₄O₅P
MW	306.26
InChIKey	PHKWJHIGQILRLN-YGRXQZGMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	40
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	4
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	-1.23
logP	-0.2971
PSA	143.62
MR	74.1292
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-229.9391
PM7_Total_Energy_ev	-3883.47097
PM7_Electronic_Energy_ev	-27426.63127
PM7_Dipole_Debye	4.25326
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.753
PM7_LUMO_Energy_ev	0.075
PM7_COSMO_Area_square_ang	290.02
PM7_COSMO_Volue_cubic_ang	346.58
PM7_Electron_Affinity_ev	-0.075
PM7_Ionization_Energy_ev	8.753
PM7_Energy_Gap_ev	8.828
PM7_Global_Hardness_ev	4.414
PM7_Global_Softness_ev	0.22655188038060717
PM7_Chemical_Potential_ev	-4.339
PM7_Electronigativity_ev	4.339
PM7_Back_Donation_Energy_ev	-1.1035
PM7_Electrophilicity_ev	2.1326371771635704
OPENEYE_Name	[(1~{S})-1-[(4-amino-2-oxo-pyrimidin-1-ium-3-id-1-yl)methyl]-2-(dimethylamino)ethoxy]methylphosphonic acid
SMILES	c1c[n+](c(=O)[n-]c1N)CC(CN(C)C)OCP(=O)(O)O
Canonical_SMILES	CN(C[C@@H](Cn1ccc([nH]c1=O)N)OCP(=O)(O)O)C
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/h16-17H,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)/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:5,6,1,2,8,7,9,10,3,4,13,11,14,12,15,17,18,16,19,20/E:(1,2)(16,17)/rA:39cCCCCCCCCCCN-N+NNOOOOOPHHHHHHHHHHHHHHHHHHH/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;s17;s18;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.0014,6.0126,0;1.7334,6.0126,0;.8674,2.5126,0;.8674,4.5126,0;-1.1326,3.5126,0;.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;-2.1326,2.5126,0;-2.1326,4.5126,0;-3.1326,3.5126,0;-.1326,3.5126,0;-2.1326,3.5126,0;-.4327,-.2506,0;-.4337,1.2538,0;-.2486,5.5796,0;.2514,6.4456,0;-.4316,6.2626,0;1.4834,6.4456,0;1.9834,5.5796,0;2.1664,6.2626,0;1.3674,2.5126,0;.3674,2.5126,0;1.3674,4.5126,0;.3674,4.5126,0;-1.1326,3.0126,0;-1.1326,4.0126,0;1.3674,3.5126,0;.4344,-1.7476,0;1.3004,-1.7476,0;-2.5656,4.7626,0;-3.3826,3.0796,0;
Duplicates	CHEMBL109650_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109650_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109650_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109650_s0_p0.sdf