CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI44666 (13416)

Formula C₁₀H₁₆N₃O₈P

MW 337.23

InChIKey USRXKJOTSNCJMA-YGRXQZGMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 11

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -2.5

logP -1.2107

PSA 176.17

MR 71.4883

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -361.34539

PM7_Total_Energy_ev -4543.1897

PM7_Electronic_Energy_ev -31578.7559

PM7_Dipole_Debye 8.48429

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.521

PM7_LUMO_Energy_ev -0.448

PM7_COSMO_Area_square_ang 306.11

PM7_COSMO_Volue_cubic_ang 347.37

PM7_Electron_Affinity_ev 0.448

PM7_Ionization_Energy_ev 9.521

PM7_Energy_Gap_ev 9.073

PM7_Global_Hardness_ev 4.5365

PM7_Global_Softness_ev 0.22043425548330212

PM7_Chemical_Potential_ev -4.9845

PM7_Electronigativity_ev 4.9845

PM7_Back_Donation_Energy_ev -1.134125

PM7_Electrophilicity_ev 2.7383710184062604

OPENEYE_Name [(2~{R},3~{R},4~{R},5~{R})-5-(4-amino-2-oxo-pyrimidin-1-yl)-3-hydroxy-4-methoxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate

SMILES c1cn(c(=O)nc1N)C2C(C(C(O2)COP(=O)(O)O)O)OC

Canonical_SMILES CO[C@@H]1[C@H](O)[C@H](O[C@H]1n1ccc(nc1=O)N)COP(=O)(O)O

InChI 1/C10H16N3O8P/c1-19-8-7(14)5(4-20-22(16,17)18)21-9(8)13-3-2-6(11)12-10(13)15/h2-3,5,7-9,14H,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/f/h16-17H,11H2

InChI_3D 1S/C10H16N3O8P/c1-19-8-7(14)5(4-20-22(16,17)18)21-9(8)13-3-2-6(11)12-10(13)15/h2-3,5,7-9,14H,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/t5-,7-,8-,9-/m1/s1

AuxInfo 1/1/N:9,1,2,10,7,3,5,6,8,4,13,11,12,17,14,15,18,19,20,21,16,22/E:(16,17,18)/F:9,1,2,10,7,3,5,6,8,4,13,11,12,17,14,18,19,15,20,21,16,22/E:(16,17)/rA:38cCCCCCCCCCCNNNOOOOOOOOPHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;;s7;d3s4;s2s4s8;s3;d4;;s7s8;s5;;;s6s9;s10;d15s18s19s21;s1;s2;s5;s6;s7;s8;s9;s9;s9;s10;s10;s13;s13;s17;s18;s19;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;1.5273,3.9942,0;.6605,3.4926,0;2.2693,3.324,0;.8674,2.5126,0;-1.9554,2.6442,0;3.787,2.4528,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;6.3888,.9592,0;1.8666,2.4083,0;.4984,5.4098,0;5.0237,.5898,0;6.0194,2.3243,0;-1.0042,2.9527,0;4.6543,1.9549,0;5.5216,1.4571,0;-.4327,-.2506,0;-.4337,1.2538,0;1.8991,4.3285,0;.457,3.9493,0;2.563,3.7286,0;.3701,2.4607,0;-1.8011,2.1686,0;-2.1096,3.1198,0;-2.431,2.4899,0;4.036,2.8864,0;3.5381,2.0191,0;.4344,-1.7476,0;1.3004,-1.7476,0;.7017,5.8666,0;5.2748,.1574,0;5.7683,2.7567,0;

Duplicates ChEBI44666

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44666.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44666.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44666.sdf

Formula	C₁₀H₁₆N₃O₈P
MW	337.23
InChIKey	USRXKJOTSNCJMA-YGRXQZGMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	11
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-2.5
logP	-1.2107
PSA	176.17
MR	71.4883
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-361.34539
PM7_Total_Energy_ev	-4543.1897
PM7_Electronic_Energy_ev	-31578.7559
PM7_Dipole_Debye	8.48429
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.521
PM7_LUMO_Energy_ev	-0.448
PM7_COSMO_Area_square_ang	306.11
PM7_COSMO_Volue_cubic_ang	347.37
PM7_Electron_Affinity_ev	0.448
PM7_Ionization_Energy_ev	9.521
PM7_Energy_Gap_ev	9.073
PM7_Global_Hardness_ev	4.5365
PM7_Global_Softness_ev	0.22043425548330212
PM7_Chemical_Potential_ev	-4.9845
PM7_Electronigativity_ev	4.9845
PM7_Back_Donation_Energy_ev	-1.134125
PM7_Electrophilicity_ev	2.7383710184062604
OPENEYE_Name	[(2~{R},3~{R},4~{R},5~{R})-5-(4-amino-2-oxo-pyrimidin-1-yl)-3-hydroxy-4-methoxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
SMILES	c1cn(c(=O)nc1N)C2C(C(C(O2)COP(=O)(O)O)O)OC
Canonical_SMILES	CO[C@@H]1[C@H](O)[C@H](O[C@H]1n1ccc(nc1=O)N)COP(=O)(O)O
InChI	1/C10H16N3O8P/c1-19-8-7(14)5(4-20-22(16,17)18)21-9(8)13-3-2-6(11)12-10(13)15/h2-3,5,7-9,14H,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/f/h16-17H,11H2
InChI_3D	1S/C10H16N3O8P/c1-19-8-7(14)5(4-20-22(16,17)18)21-9(8)13-3-2-6(11)12-10(13)15/h2-3,5,7-9,14H,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/t5-,7-,8-,9-/m1/s1
AuxInfo	1/1/N:9,1,2,10,7,3,5,6,8,4,13,11,12,17,14,15,18,19,20,21,16,22/E:(16,17,18)/F:9,1,2,10,7,3,5,6,8,4,13,11,12,17,14,18,19,15,20,21,16,22/E:(16,17)/rA:38cCCCCCCCCCCNNNOOOOOOOOPHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;;s7;d3s4;s2s4s8;s3;d4;;s7s8;s5;;;s6s9;s10;d15s18s19s21;s1;s2;s5;s6;s7;s8;s9;s9;s9;s10;s10;s13;s13;s17;s18;s19;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;1.5273,3.9942,0;.6605,3.4926,0;2.2693,3.324,0;.8674,2.5126,0;-1.9554,2.6442,0;3.787,2.4528,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;6.3888,.9592,0;1.8666,2.4083,0;.4984,5.4098,0;5.0237,.5898,0;6.0194,2.3243,0;-1.0042,2.9527,0;4.6543,1.9549,0;5.5216,1.4571,0;-.4327,-.2506,0;-.4337,1.2538,0;1.8991,4.3285,0;.457,3.9493,0;2.563,3.7286,0;.3701,2.4607,0;-1.8011,2.1686,0;-2.1096,3.1198,0;-2.431,2.4899,0;4.036,2.8864,0;3.5381,2.0191,0;.4344,-1.7476,0;1.3004,-1.7476,0;.7017,5.8666,0;5.2748,.1574,0;5.7683,2.7567,0;
Duplicates	ChEBI44666
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44666.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44666.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44666.sdf