CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04603 (4913)

Formula C₁₀H₁₄N₃O₈P

MW 335.21

InChIKey HDFNXAHZEYLDBJ-AQXORACZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 11

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -2.32

logP -1.0231

PSA 184.01

MR 70.9838

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -366.23813

PM7_Total_Energy_ev -4516.76225

PM7_Electronic_Energy_ev -30372.83952

PM7_Dipole_Debye 7.46807

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.814

PM7_LUMO_Energy_ev -0.863

PM7_COSMO_Area_square_ang 298.09

PM7_COSMO_Volue_cubic_ang 341.3

PM7_Electron_Affinity_ev 0.863

PM7_Ionization_Energy_ev 9.814

PM7_Energy_Gap_ev 8.951

PM7_Global_Hardness_ev 4.4755

PM7_Global_Softness_ev 0.22343872193051056

PM7_Chemical_Potential_ev -5.3385

PM7_Electronigativity_ev 5.3385

PM7_Back_Donation_Energy_ev -1.118875

PM7_Electrophilicity_ev 3.1839551167467324

OPENEYE_Name [(2~{R},3~{S},5~{R})-5-(4-amino-5-formyl-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=O

Canonical_SMILES O=Cc1cn([C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O)c(=O)nc1N

InChI 1/C10H14N3O8P/c11-9-5(3-14)2-13(10(16)12-9)8-1-6(15)7(21-8)4-20-22(17,18)19/h2-3,6-8,15H,1,4H2,(H2,11,12,16)(H2,17,18,19)/f/h17-18H,11H2

InChI_3D 1S/C10H14N3O8P/c11-9-5(3-14)2-13(10(16)12-9)8-1-6(15)7(21-8)4-20-22(17,18)19/h2-3,6-8,15H,1,4H2,(H2,11,12,16)(H2,17,18,19)/t6-,7+,8+/m0/s1

AuxInfo 1/1/N:6,1,5,10,2,7,8,9,3,4,13,11,12,15,18,14,16,19,20,21,17,22/E:(17,18,19)/F:6,1,5,10,2,7,8,9,3,4,13,11,12,15,18,14,19,20,16,21,17,22/E:(17,18)/rA:36cCCCCCCCCCCNNNOOOOOOOOPHHHHHHHHHHHHHH/rB:d1;s2;;s2;;s6;s7;s6;s8;d3s4;s1s4s9;s3;d4;d5;;s8s9;s7;;;s10;d16s19s20s21;s1;s5;s6;s6;s7;s8;s9;s10;s10;s13;s13;s18;s19;s20;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;-.8653,-.5012,0;1.0793,3.4898,0;.2126,3.9918,0;-.5342,3.3245,0;.8674,2.5126,0;-2.0519,2.4533,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-1.732,-.0024,0;-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;-.8646,-1.0012,0;1.2837,3.9461,0;1.5543,3.3338,0;.5074,4.3957,0;-.8268,3.7299,0;1.3646,2.4593,0;-1.803,2.0196,0;-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 DB04603

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04603.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04603.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04603.sdf

Formula	C₁₀H₁₄N₃O₈P
MW	335.21
InChIKey	HDFNXAHZEYLDBJ-AQXORACZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	11
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-2.32
logP	-1.0231
PSA	184.01
MR	70.9838
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-366.23813
PM7_Total_Energy_ev	-4516.76225
PM7_Electronic_Energy_ev	-30372.83952
PM7_Dipole_Debye	7.46807
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.814
PM7_LUMO_Energy_ev	-0.863
PM7_COSMO_Area_square_ang	298.09
PM7_COSMO_Volue_cubic_ang	341.3
PM7_Electron_Affinity_ev	0.863
PM7_Ionization_Energy_ev	9.814
PM7_Energy_Gap_ev	8.951
PM7_Global_Hardness_ev	4.4755
PM7_Global_Softness_ev	0.22343872193051056
PM7_Chemical_Potential_ev	-5.3385
PM7_Electronigativity_ev	5.3385
PM7_Back_Donation_Energy_ev	-1.118875
PM7_Electrophilicity_ev	3.1839551167467324
OPENEYE_Name	[(2~{R},3~{S},5~{R})-5-(4-amino-5-formyl-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=O
Canonical_SMILES	O=Cc1cn([C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O)c(=O)nc1N
InChI	1/C10H14N3O8P/c11-9-5(3-14)2-13(10(16)12-9)8-1-6(15)7(21-8)4-20-22(17,18)19/h2-3,6-8,15H,1,4H2,(H2,11,12,16)(H2,17,18,19)/f/h17-18H,11H2
InChI_3D	1S/C10H14N3O8P/c11-9-5(3-14)2-13(10(16)12-9)8-1-6(15)7(21-8)4-20-22(17,18)19/h2-3,6-8,15H,1,4H2,(H2,11,12,16)(H2,17,18,19)/t6-,7+,8+/m0/s1
AuxInfo	1/1/N:6,1,5,10,2,7,8,9,3,4,13,11,12,15,18,14,16,19,20,21,17,22/E:(17,18,19)/F:6,1,5,10,2,7,8,9,3,4,13,11,12,15,18,14,19,20,16,21,17,22/E:(17,18)/rA:36cCCCCCCCCCCNNNOOOOOOOOPHHHHHHHHHHHHHH/rB:d1;s2;;s2;;s6;s7;s6;s8;d3s4;s1s4s9;s3;d4;d5;;s8s9;s7;;;s10;d16s19s20s21;s1;s5;s6;s6;s7;s8;s9;s10;s10;s13;s13;s18;s19;s20;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;-.8653,-.5012,0;1.0793,3.4898,0;.2126,3.9918,0;-.5342,3.3245,0;.8674,2.5126,0;-2.0519,2.4533,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-1.732,-.0024,0;-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;-.8646,-1.0012,0;1.2837,3.9461,0;1.5543,3.3338,0;.5074,4.3957,0;-.8268,3.7299,0;1.3646,2.4593,0;-1.803,2.0196,0;-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	DB04603
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04603.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04603.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04603.sdf