CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16764 (5877)

Formula C₁₀H₁₆N₃O₇P

MW 321.23

InChIKey RGDVNLHBCKWZDA-YGRXQZGMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -2.03

logP -0.5272

PSA 166.94

MR 70.5623

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -338.71878

PM7_Total_Energy_ev -4248.77096

PM7_Electronic_Energy_ev -28599.74891

PM7_Dipole_Debye 7.44907

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.167

PM7_LUMO_Energy_ev -0.66

PM7_COSMO_Area_square_ang 297.67

PM7_COSMO_Volue_cubic_ang 338.95

PM7_Electron_Affinity_ev 0.66

PM7_Ionization_Energy_ev 9.167

PM7_Energy_Gap_ev 8.507

PM7_Global_Hardness_ev 4.2535

PM7_Global_Softness_ev 0.23510050546608674

PM7_Chemical_Potential_ev -4.9135

PM7_Electronigativity_ev 4.9135

PM7_Back_Donation_Energy_ev -1.063375

PM7_Electrophilicity_ev 2.8379548900905136

OPENEYE_Name [(2~{R},3~{S},5~{R})-5-(4-amino-5-methyl-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)C

Canonical_SMILES O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)n1cc(C)c(nc1=O)N

InChI 1/C10H16N3O7P/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(20-8)4-19-21(16,17)18/h3,6-8,14H,2,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/f/h16-17H,11H2

InChI_3D 1S/C10H16N3O7P/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(20-8)4-19-21(16,17)18/h3,6-8,14H,2,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/t6-,7+,8+/m0/s1

AuxInfo 1/1/N:9,5,1,10,2,6,7,8,3,4,13,11,12,17,14,15,18,19,20,16,21/E:(16,17,18)/F:9,5,1,10,2,6,7,8,3,4,13,11,12,17,14,18,19,15,20,16,21/E:(16,17)/rA:37cCCCCCCCCCCNNNOOOOOOOPHHHHHHHHHHHHHHHH/rB:d1;s2;;;s5;s6;s5;s2;s7;d3s4;s1s4s8;s3;d4;;s7s8;s6;;;s10;d15s18s19s20;s1;s5;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;1.0793,3.4898,0;.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;-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;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;-1.803,2.0196,0;-2.3009,2.8869,0;.4344,-1.7476,0;1.3004,-1.7476,0;-.9789,5.6555,0;-4.7843,2.3261,0;-2.7886,.5891,0;

Duplicates ChEBI16764

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16764.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16764.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16764.sdf

Formula	C₁₀H₁₆N₃O₇P
MW	321.23
InChIKey	RGDVNLHBCKWZDA-YGRXQZGMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-2.03
logP	-0.5272
PSA	166.94
MR	70.5623
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-338.71878
PM7_Total_Energy_ev	-4248.77096
PM7_Electronic_Energy_ev	-28599.74891
PM7_Dipole_Debye	7.44907
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.167
PM7_LUMO_Energy_ev	-0.66
PM7_COSMO_Area_square_ang	297.67
PM7_COSMO_Volue_cubic_ang	338.95
PM7_Electron_Affinity_ev	0.66
PM7_Ionization_Energy_ev	9.167
PM7_Energy_Gap_ev	8.507
PM7_Global_Hardness_ev	4.2535
PM7_Global_Softness_ev	0.23510050546608674
PM7_Chemical_Potential_ev	-4.9135
PM7_Electronigativity_ev	4.9135
PM7_Back_Donation_Energy_ev	-1.063375
PM7_Electrophilicity_ev	2.8379548900905136
OPENEYE_Name	[(2~{R},3~{S},5~{R})-5-(4-amino-5-methyl-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)C
Canonical_SMILES	O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)n1cc(C)c(nc1=O)N
InChI	1/C10H16N3O7P/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(20-8)4-19-21(16,17)18/h3,6-8,14H,2,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/f/h16-17H,11H2
InChI_3D	1S/C10H16N3O7P/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(20-8)4-19-21(16,17)18/h3,6-8,14H,2,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/t6-,7+,8+/m0/s1
AuxInfo	1/1/N:9,5,1,10,2,6,7,8,3,4,13,11,12,17,14,15,18,19,20,16,21/E:(16,17,18)/F:9,5,1,10,2,6,7,8,3,4,13,11,12,17,14,18,19,15,20,16,21/E:(16,17)/rA:37cCCCCCCCCCCNNNOOOOOOOPHHHHHHHHHHHHHHHH/rB:d1;s2;;;s5;s6;s5;s2;s7;d3s4;s1s4s8;s3;d4;;s7s8;s6;;;s10;d15s18s19s20;s1;s5;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;1.0793,3.4898,0;.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;-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;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;-1.803,2.0196,0;-2.3009,2.8869,0;.4344,-1.7476,0;1.3004,-1.7476,0;-.9789,5.6555,0;-4.7843,2.3261,0;-2.7886,.5891,0;
Duplicates	ChEBI16764
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16764.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16764.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16764.sdf