CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3696 (1446)

Formula C₈H₁₄N₃O₆P

MW 279.19

InChIKey VWFCHDSQECPREK-PPUSYXIWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.01

logP -1.0806

PSA 157.71

MR 61.8183

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -278.7831

PM7_Total_Energy_ev -3679.90556

PM7_Electronic_Energy_ev -21735.82223

PM7_Dipole_Debye 4.20926

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.71

PM7_LUMO_Energy_ev -0.481

PM7_COSMO_Area_square_ang 276.84

PM7_COSMO_Volue_cubic_ang 295.98

PM7_Electron_Affinity_ev 0.481

PM7_Ionization_Energy_ev 9.71

PM7_Energy_Gap_ev 9.229

PM7_Global_Hardness_ev 4.6145

PM7_Global_Softness_ev 0.21670820240546104

PM7_Chemical_Potential_ev -5.0955

PM7_Electronigativity_ev 5.0955

PM7_Back_Donation_Energy_ev -1.153625

PM7_Electrophilicity_ev 2.813318913208365

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

SMILES c1cn(c(=O)nc1N)CC(CO)OCP(=O)(O)O

Canonical_SMILES OC[C@H](Cn1ccc(nc1=O)N)OCP(=O)(O)O

InChI 1/C8H14N3O6P/c9-7-1-2-11(8(13)10-7)3-6(4-12)17-5-18(14,15)16/h1-2,6,12H,3-5H2,(H2,9,10,13)(H2,14,15,16)/f/h14-15H,9H2

InChI_3D 1S/C8H14N3O6P/c9-7-1-2-11(8(13)10-7)3-6(4-12)17-5-18(14,15)16/h1-2,6,12H,3-5H2,(H2,9,10,13)(H2,14,15,16)/t6-/m0/s1

AuxInfo 1/1/N:1,2,5,6,7,8,3,4,11,9,10,14,12,13,15,16,17,18/E:(14,15,16)/F:1,2,5,6,7,8,3,4,11,9,10,14,12,15,16,13,17,18/E:(14,15)/rA:32cCCCCCCCCNNNOOOOOOPHHHHHHHHHHHHHH/rB:d1;s1;;;;;s5s6;d3s4;s2s4s5;s3;d4;;s6;;;s7s8;s7d13s15s16;s1;s2;s5;s5;s6;s6;s7;s7;s8;s11;s11;s14;s15;s16;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.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;2.6023,1.5026,0;-2.1326,2.5126,0;.8674,5.5126,0;-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;1.3674,2.5126,0;.3674,2.5126,0;.3674,4.5126,0;1.3674,4.5126,0;-1.1326,3.0126,0;-1.1326,4.0126,0;1.3674,3.5126,0;.4344,-1.7476,0;1.3004,-1.7476,0;.4344,5.7626,0;-2.5656,4.7626,0;-3.3826,3.0796,0;

Duplicates ChEBI3696;ChEBI59495_m1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3696.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3696.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3696.sdf

Formula	C₈H₁₄N₃O₆P
MW	279.19
InChIKey	VWFCHDSQECPREK-PPUSYXIWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.01
logP	-1.0806
PSA	157.71
MR	61.8183
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-278.7831
PM7_Total_Energy_ev	-3679.90556
PM7_Electronic_Energy_ev	-21735.82223
PM7_Dipole_Debye	4.20926
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.71
PM7_LUMO_Energy_ev	-0.481
PM7_COSMO_Area_square_ang	276.84
PM7_COSMO_Volue_cubic_ang	295.98
PM7_Electron_Affinity_ev	0.481
PM7_Ionization_Energy_ev	9.71
PM7_Energy_Gap_ev	9.229
PM7_Global_Hardness_ev	4.6145
PM7_Global_Softness_ev	0.21670820240546104
PM7_Chemical_Potential_ev	-5.0955
PM7_Electronigativity_ev	5.0955
PM7_Back_Donation_Energy_ev	-1.153625
PM7_Electrophilicity_ev	2.813318913208365
OPENEYE_Name	[(1~{S})-1-[(4-amino-2-oxo-pyrimidin-1-yl)methyl]-2-hydroxy-ethoxy]methylphosphonic acid
SMILES	c1cn(c(=O)nc1N)CC(CO)OCP(=O)(O)O
Canonical_SMILES	OC[C@H](Cn1ccc(nc1=O)N)OCP(=O)(O)O
InChI	1/C8H14N3O6P/c9-7-1-2-11(8(13)10-7)3-6(4-12)17-5-18(14,15)16/h1-2,6,12H,3-5H2,(H2,9,10,13)(H2,14,15,16)/f/h14-15H,9H2
InChI_3D	1S/C8H14N3O6P/c9-7-1-2-11(8(13)10-7)3-6(4-12)17-5-18(14,15)16/h1-2,6,12H,3-5H2,(H2,9,10,13)(H2,14,15,16)/t6-/m0/s1
AuxInfo	1/1/N:1,2,5,6,7,8,3,4,11,9,10,14,12,13,15,16,17,18/E:(14,15,16)/F:1,2,5,6,7,8,3,4,11,9,10,14,12,15,16,13,17,18/E:(14,15)/rA:32cCCCCCCCCNNNOOOOOOPHHHHHHHHHHHHHH/rB:d1;s1;;;;;s5s6;d3s4;s2s4s5;s3;d4;;s6;;;s7s8;s7d13s15s16;s1;s2;s5;s5;s6;s6;s7;s7;s8;s11;s11;s14;s15;s16;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.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;2.6023,1.5026,0;-2.1326,2.5126,0;.8674,5.5126,0;-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;1.3674,2.5126,0;.3674,2.5126,0;.3674,4.5126,0;1.3674,4.5126,0;-1.1326,3.0126,0;-1.1326,4.0126,0;1.3674,3.5126,0;.4344,-1.7476,0;1.3004,-1.7476,0;.4344,5.7626,0;-2.5656,4.7626,0;-3.3826,3.0796,0;
Duplicates	ChEBI3696;ChEBI59495_m1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3696.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3696.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3696.sdf