CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02569 (2846)

Formula C₁₀H₁₄N₂O₁₀P₂

MW 384.18

InChIKey LXCAIISEDMYORY-SJOURBQLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 12

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -0.44

logP -0.4751

PSA 197

MR 78.2581

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -505.81134

PM7_Total_Energy_ev -5099.10285

PM7_Electronic_Energy_ev -33851.39546

PM7_Dipole_Debye 5.32296

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.495

PM7_LUMO_Energy_ev -1.965

PM7_COSMO_Area_square_ang 334.6

PM7_COSMO_Volue_cubic_ang 373.05

PM7_Electron_Affinity_ev 1.965

PM7_Ionization_Energy_ev 9.495

PM7_Energy_Gap_ev 7.53

PM7_Global_Hardness_ev 3.765

PM7_Global_Softness_ev 0.2656042496679947

PM7_Chemical_Potential_ev -5.73

PM7_Electronigativity_ev 5.73

PM7_Back_Donation_Energy_ev -0.94125

PM7_Electrophilicity_ev 4.360278884462152

OPENEYE_Name [(2~{S},5~{R})-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl phosphono hydrogen phosphate

SMILES C1=CC(OC1COP(=O)(O)OP(=O)(O)O)n2cc(c(=O)[nH]c2=O)C

Canonical_SMILES O=c1[nH]c(=O)n(cc1C)[C@H]1C=C[C@H](O1)CO[P@@](=O)(OP(=O)(O)O)O

InChI 1/C10H14N2O10P2/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(21-8)5-20-24(18,19)22-23(15,16)17/h2-4,7-8H,5H2,1H3,(H,18,19)(H,11,13,14)(H2,15,16,17)/f/h11,15-16,18H

InChI_3D 1S/C10H14N2O10P2/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(21-8)5-20-24(18,19)22-23(15,16)17/h2-4,7-8H,5H2,1H3,(H,18,19)(H,11,13,14)(H2,15,16,17)/t7-,8+/m0/s1

AuxInfo 1/1/N:9,1,2,3,10,4,7,8,5,6,11,12,13,14,15,18,19,16,20,21,17,22,23,24/E:(15,16,17)(18,19)/F:9,1,2,3,10,4,7,8,5,6,11,12,13,14,18,19,15,20,16,21,17,22,23,24/E:(15,16)/rA:38cCCCCCCCCCCNNOOOOOOOOOOPPHHHHHHHHHHHHHH/rB:d1;;d3;s4;;s1;s2;s4;s7;s5s6;s3s6s8;d5;d6;;;s7s8;;;;s10;;d15s18s19s22;d16s20s21s22;s1;s2;s3;s7;s8;s9;s9;s9;s10;s10;s11;s18;s19;s20;/rC:1.5273,3.9942,0;.6605,3.4926,0;0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;2.2693,3.324,0;.8674,2.5126,0;-.8653,-.5012,0;3.2973,4.7402,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;6.9,4.5966,0;3.6628,6.9462,0;1.8666,2.4083,0;5.5033,4.3747,0;6.6781,5.9933,0;5.0595,7.1681,0;3.8847,5.5495,0;5.2814,5.7714,0;6.0907,5.184,0;4.4721,6.3588,0;1.5797,4.4915,0;.2037,3.696,0;-.4337,1.2538,0;2.703,3.0751,0;.3701,2.4607,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;2.8926,5.034,0;3.7019,4.4465,0;2.1675,-.2506,0;5.7069,3.918,0;6.4745,6.45,0;4.8559,7.6248,0;

Duplicates DB02569

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02569.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02569.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02569.sdf

Formula	C₁₀H₁₄N₂O₁₀P₂
MW	384.18
InChIKey	LXCAIISEDMYORY-SJOURBQLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	12
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-0.44
logP	-0.4751
PSA	197
MR	78.2581
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-505.81134
PM7_Total_Energy_ev	-5099.10285
PM7_Electronic_Energy_ev	-33851.39546
PM7_Dipole_Debye	5.32296
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.495
PM7_LUMO_Energy_ev	-1.965
PM7_COSMO_Area_square_ang	334.6
PM7_COSMO_Volue_cubic_ang	373.05
PM7_Electron_Affinity_ev	1.965
PM7_Ionization_Energy_ev	9.495
PM7_Energy_Gap_ev	7.53
PM7_Global_Hardness_ev	3.765
PM7_Global_Softness_ev	0.2656042496679947
PM7_Chemical_Potential_ev	-5.73
PM7_Electronigativity_ev	5.73
PM7_Back_Donation_Energy_ev	-0.94125
PM7_Electrophilicity_ev	4.360278884462152
OPENEYE_Name	[(2~{S},5~{R})-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl phosphono hydrogen phosphate
SMILES	C1=CC(OC1COP(=O)(O)OP(=O)(O)O)n2cc(c(=O)[nH]c2=O)C
Canonical_SMILES	O=c1[nH]c(=O)n(cc1C)[C@H]1C=C[C@H](O1)CO[P@@](=O)(OP(=O)(O)O)O
InChI	1/C10H14N2O10P2/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(21-8)5-20-24(18,19)22-23(15,16)17/h2-4,7-8H,5H2,1H3,(H,18,19)(H,11,13,14)(H2,15,16,17)/f/h11,15-16,18H
InChI_3D	1S/C10H14N2O10P2/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(21-8)5-20-24(18,19)22-23(15,16)17/h2-4,7-8H,5H2,1H3,(H,18,19)(H,11,13,14)(H2,15,16,17)/t7-,8+/m0/s1
AuxInfo	1/1/N:9,1,2,3,10,4,7,8,5,6,11,12,13,14,15,18,19,16,20,21,17,22,23,24/E:(15,16,17)(18,19)/F:9,1,2,3,10,4,7,8,5,6,11,12,13,14,18,19,15,20,16,21,17,22,23,24/E:(15,16)/rA:38cCCCCCCCCCCNNOOOOOOOOOOPPHHHHHHHHHHHHHH/rB:d1;;d3;s4;;s1;s2;s4;s7;s5s6;s3s6s8;d5;d6;;;s7s8;;;;s10;;d15s18s19s22;d16s20s21s22;s1;s2;s3;s7;s8;s9;s9;s9;s10;s10;s11;s18;s19;s20;/rC:1.5273,3.9942,0;.6605,3.4926,0;0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;2.2693,3.324,0;.8674,2.5126,0;-.8653,-.5012,0;3.2973,4.7402,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;6.9,4.5966,0;3.6628,6.9462,0;1.8666,2.4083,0;5.5033,4.3747,0;6.6781,5.9933,0;5.0595,7.1681,0;3.8847,5.5495,0;5.2814,5.7714,0;6.0907,5.184,0;4.4721,6.3588,0;1.5797,4.4915,0;.2037,3.696,0;-.4337,1.2538,0;2.703,3.0751,0;.3701,2.4607,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;2.8926,5.034,0;3.7019,4.4465,0;2.1675,-.2506,0;5.7069,3.918,0;6.4745,6.45,0;4.8559,7.6248,0;
Duplicates	DB02569
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02569.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02569.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02569.sdf