CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18032 (6777)

Formula C₆H₁₀N₃O₄P

MW 219.14

InChIKey PKYFHKIYHBRTPI-HDVLKGMMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.17

logP 0.5577

PSA 128.37

MR 48.4405

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.55263

PM7_Total_Energy_ev -2790.52897

PM7_Electronic_Energy_ev -14383.26323

PM7_Dipole_Debye 1.2827

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.631

PM7_LUMO_Energy_ev -0.737

PM7_COSMO_Area_square_ang 224.89

PM7_COSMO_Volue_cubic_ang 228.35

PM7_Electron_Affinity_ev 0.737

PM7_Ionization_Energy_ev 9.631

PM7_Energy_Gap_ev 8.894

PM7_Global_Hardness_ev 4.447

PM7_Global_Softness_ev 0.22487069934787496

PM7_Chemical_Potential_ev -5.184

PM7_Electronigativity_ev 5.184

PM7_Back_Donation_Energy_ev -1.11175

PM7_Electrophilicity_ev 3.021571396447043

OPENEYE_Name (4-amino-2-methyl-pyrimidin-5-yl)methyl dihydrogen phosphate

SMILES c1c(c(nc(n1)C)N)COP(=O)(O)O

Canonical_SMILES Cc1ncc(c(n1)N)COP(=O)(O)O

InChI 1/C6H10N3O4P/c1-4-8-2-5(6(7)9-4)3-13-14(10,11)12/h2H,3H2,1H3,(H2,7,8,9)(H2,10,11,12)/f/h10-11H,7H2

InChI_3D 1S/C6H10N3O4P/c1-4-8-2-5(6(7)9-4)3-13-14(10,11)12/h2H,3H2,1H3,(H2,7,8,9)(H2,10,11,12)

AuxInfo 1/1/N:5,1,6,4,2,3,9,7,8,10,11,12,13,14/E:(10,11,12)/F:5,1,6,4,2,3,9,7,8,11,12,10,13,14/E:(10,11)/rA:24nCCCCCCNNNOOOOPHHHHHHHHHH/rB:d1;s2;;s4;s2;s1d4;d3s4;s3;;;;s6;d10s11s12s13;s1;s5;s5;s5;s6;s6;s9;s9;s11;s12;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;2.6023,1.5026,0;-.8653,-.5012,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;-3.4613,-2.0048,0;-3.0972,-.6383,0;-2.0948,-2.3689,0;-1.7307,-1.0024,0;-2.596,-1.5036,0;-.4337,1.2538,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;-.6147,-.9339,0;-1.1159,-.0685,0;1.3004,-1.7476,0;.4344,-1.7476,0;-3.5972,-.6389,0;-1.5948,-2.3682,0;

Duplicates ChEBI18032

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18032.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18032.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18032.sdf

Formula	C₆H₁₀N₃O₄P
MW	219.14
InChIKey	PKYFHKIYHBRTPI-HDVLKGMMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.17
logP	0.5577
PSA	128.37
MR	48.4405
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.55263
PM7_Total_Energy_ev	-2790.52897
PM7_Electronic_Energy_ev	-14383.26323
PM7_Dipole_Debye	1.2827
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.631
PM7_LUMO_Energy_ev	-0.737
PM7_COSMO_Area_square_ang	224.89
PM7_COSMO_Volue_cubic_ang	228.35
PM7_Electron_Affinity_ev	0.737
PM7_Ionization_Energy_ev	9.631
PM7_Energy_Gap_ev	8.894
PM7_Global_Hardness_ev	4.447
PM7_Global_Softness_ev	0.22487069934787496
PM7_Chemical_Potential_ev	-5.184
PM7_Electronigativity_ev	5.184
PM7_Back_Donation_Energy_ev	-1.11175
PM7_Electrophilicity_ev	3.021571396447043
OPENEYE_Name	(4-amino-2-methyl-pyrimidin-5-yl)methyl dihydrogen phosphate
SMILES	c1c(c(nc(n1)C)N)COP(=O)(O)O
Canonical_SMILES	Cc1ncc(c(n1)N)COP(=O)(O)O
InChI	1/C6H10N3O4P/c1-4-8-2-5(6(7)9-4)3-13-14(10,11)12/h2H,3H2,1H3,(H2,7,8,9)(H2,10,11,12)/f/h10-11H,7H2
InChI_3D	1S/C6H10N3O4P/c1-4-8-2-5(6(7)9-4)3-13-14(10,11)12/h2H,3H2,1H3,(H2,7,8,9)(H2,10,11,12)
AuxInfo	1/1/N:5,1,6,4,2,3,9,7,8,10,11,12,13,14/E:(10,11,12)/F:5,1,6,4,2,3,9,7,8,11,12,10,13,14/E:(10,11)/rA:24nCCCCCCNNNOOOOPHHHHHHHHHH/rB:d1;s2;;s4;s2;s1d4;d3s4;s3;;;;s6;d10s11s12s13;s1;s5;s5;s5;s6;s6;s9;s9;s11;s12;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;2.6023,1.5026,0;-.8653,-.5012,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;-3.4613,-2.0048,0;-3.0972,-.6383,0;-2.0948,-2.3689,0;-1.7307,-1.0024,0;-2.596,-1.5036,0;-.4337,1.2538,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;-.6147,-.9339,0;-1.1159,-.0685,0;1.3004,-1.7476,0;.4344,-1.7476,0;-3.5972,-.6389,0;-1.5948,-2.3682,0;
Duplicates	ChEBI18032
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18032.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18032.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18032.sdf