CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16952 (6028)

Formula C₁₀H₁₆N₃O₈P

MW 337.23

InChIKey BTIWPBKNTZFNRI-AQXORACZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 11

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -2.48

logP -1.3433

PSA 187.17

MR 71.7241

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -377.47019

PM7_Total_Energy_ev -4543.90211

PM7_Electronic_Energy_ev -31080.65463

PM7_Dipole_Debye 8.02631

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.344

PM7_LUMO_Energy_ev -0.7

PM7_COSMO_Area_square_ang 304.66

PM7_COSMO_Volue_cubic_ang 349.91

PM7_Electron_Affinity_ev 0.7

PM7_Ionization_Energy_ev 9.344

PM7_Energy_Gap_ev 8.644

PM7_Global_Hardness_ev 4.322

PM7_Global_Softness_ev 0.23137436372049977

PM7_Chemical_Potential_ev -5.022

PM7_Electronigativity_ev 5.022

PM7_Back_Donation_Energy_ev -1.0805

PM7_Electrophilicity_ev 2.9176867191115226

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

SMILES c1c(c(nc(=O)n1C2CC(C(O2)COP(=O)(O)O)O)N)CO

Canonical_SMILES OCc1cn([C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O)c(=O)nc1N

InChI 1/C10H16N3O8P/c11-9-5(3-14)2-13(10(16)12-9)8-1-6(15)7(21-8)4-20-22(17,18)19/h2,6-8,14-15H,1,3-4H2,(H2,11,12,16)(H2,17,18,19)/f/h17-18H,11H2

InChI_3D 1S/C10H16N3O8P/c11-9-5(3-14)2-13(10(16)12-9)8-1-6(15)7(21-8)4-20-22(17,18)19/h2,6-8,14-15H,1,3-4H2,(H2,11,12,16)(H2,17,18,19)/t6-,7+,8+/m0/s1

AuxInfo 1/1/N:5,1,9,10,2,6,7,8,3,4,13,11,12,18,17,14,15,19,20,21,16,22/E:(17,18,19)/F:5,1,9,10,2,6,7,8,3,4,13,11,12,18,17,14,19,20,15,21,16,22/E:(17,18)/rA:38cCCCCCCCCCCNNNOOOOOOOOPHHHHHHHHHHHHHHHH/rB:d1;s2;;;s5;s6;s5;s2;s7;d3s4;s1s4s8;s3;d4;;s7s8;s6;s9;;;s10;d15s19s20s21;s1;s5;s5;s6;s7;s8;s9;s9;s10;s10;s13;s13;s17;s18;s19;s20;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;1.0793,3.4898,0;.2126,3.9918,0;-.5342,3.3245,0;.8674,2.5126,0;-.8653,-.5012,0;-2.0519,2.4533,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-4.6537,.9597,0;-.1273,2.406,0;-1.0843,5.1667,0;-1.7307,-1.0024,0;-4.2843,2.3248,0;-3.2886,.5903,0;-2.9192,1.9554,0;-3.7865,1.4576,0;-.4337,1.2538,0;1.2837,3.9461,0;1.5543,3.3338,0;.5074,4.3957,0;-.8268,3.7299,0;1.3646,2.4593,0;-.6147,-.9339,0;-1.1159,-.0685,0;-1.803,2.0196,0;-2.3009,2.8869,0;.4344,-1.7476,0;1.3004,-1.7476,0;-.9789,5.6555,0;-1.73,-1.5024,0;-4.7843,2.3261,0;-2.7886,.5891,0;

Duplicates ChEBI16952

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16952.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16952.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16952.sdf

Formula	C₁₀H₁₆N₃O₈P
MW	337.23
InChIKey	BTIWPBKNTZFNRI-AQXORACZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	11
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-2.48
logP	-1.3433
PSA	187.17
MR	71.7241
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-377.47019
PM7_Total_Energy_ev	-4543.90211
PM7_Electronic_Energy_ev	-31080.65463
PM7_Dipole_Debye	8.02631
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.344
PM7_LUMO_Energy_ev	-0.7
PM7_COSMO_Area_square_ang	304.66
PM7_COSMO_Volue_cubic_ang	349.91
PM7_Electron_Affinity_ev	0.7
PM7_Ionization_Energy_ev	9.344
PM7_Energy_Gap_ev	8.644
PM7_Global_Hardness_ev	4.322
PM7_Global_Softness_ev	0.23137436372049977
PM7_Chemical_Potential_ev	-5.022
PM7_Electronigativity_ev	5.022
PM7_Back_Donation_Energy_ev	-1.0805
PM7_Electrophilicity_ev	2.9176867191115226
OPENEYE_Name	[(2~{R},3~{S},5~{R})-5-[4-amino-5-(hydroxymethyl)-2-oxo-pyrimidin-1-yl]-3-hydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
SMILES	c1c(c(nc(=O)n1C2CC(C(O2)COP(=O)(O)O)O)N)CO
Canonical_SMILES	OCc1cn([C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O)c(=O)nc1N
InChI	1/C10H16N3O8P/c11-9-5(3-14)2-13(10(16)12-9)8-1-6(15)7(21-8)4-20-22(17,18)19/h2,6-8,14-15H,1,3-4H2,(H2,11,12,16)(H2,17,18,19)/f/h17-18H,11H2
InChI_3D	1S/C10H16N3O8P/c11-9-5(3-14)2-13(10(16)12-9)8-1-6(15)7(21-8)4-20-22(17,18)19/h2,6-8,14-15H,1,3-4H2,(H2,11,12,16)(H2,17,18,19)/t6-,7+,8+/m0/s1
AuxInfo	1/1/N:5,1,9,10,2,6,7,8,3,4,13,11,12,18,17,14,15,19,20,21,16,22/E:(17,18,19)/F:5,1,9,10,2,6,7,8,3,4,13,11,12,18,17,14,19,20,15,21,16,22/E:(17,18)/rA:38cCCCCCCCCCCNNNOOOOOOOOPHHHHHHHHHHHHHHHH/rB:d1;s2;;;s5;s6;s5;s2;s7;d3s4;s1s4s8;s3;d4;;s7s8;s6;s9;;;s10;d15s19s20s21;s1;s5;s5;s6;s7;s8;s9;s9;s10;s10;s13;s13;s17;s18;s19;s20;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;1.0793,3.4898,0;.2126,3.9918,0;-.5342,3.3245,0;.8674,2.5126,0;-.8653,-.5012,0;-2.0519,2.4533,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-4.6537,.9597,0;-.1273,2.406,0;-1.0843,5.1667,0;-1.7307,-1.0024,0;-4.2843,2.3248,0;-3.2886,.5903,0;-2.9192,1.9554,0;-3.7865,1.4576,0;-.4337,1.2538,0;1.2837,3.9461,0;1.5543,3.3338,0;.5074,4.3957,0;-.8268,3.7299,0;1.3646,2.4593,0;-.6147,-.9339,0;-1.1159,-.0685,0;-1.803,2.0196,0;-2.3009,2.8869,0;.4344,-1.7476,0;1.3004,-1.7476,0;-.9789,5.6555,0;-1.73,-1.5024,0;-4.7843,2.3261,0;-2.7886,.5891,0;
Duplicates	ChEBI16952
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16952.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16952.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16952.sdf