CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02217 (2470)

Formula C₁₇H₁₉N₂O₈P

MW 410.32

InChIKey WTZFKHNHHRPQOU-FYMNNGAPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.37

logP 0.5361

PSA 149.89

MR 95.9698

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -341.9049

PM7_Total_Energy_ev -5257.38065

PM7_Electronic_Energy_ev -41037.20792

PM7_Dipole_Debye 4.9998

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.454

PM7_LUMO_Energy_ev -0.383

PM7_COSMO_Area_square_ang 374.2

PM7_COSMO_Volue_cubic_ang 436.85

PM7_Electron_Affinity_ev 0.383

PM7_Ionization_Energy_ev 9.454

PM7_Energy_Gap_ev 9.071

PM7_Global_Hardness_ev 4.5355

PM7_Global_Softness_ev 0.22048285745783266

PM7_Chemical_Potential_ev -4.9185

PM7_Electronigativity_ev 4.9185

PM7_Back_Donation_Energy_ev -1.133875

PM7_Electrophilicity_ev 2.666921204938816

OPENEYE_Name [(2~{S},4~{a}~{S},6~{S},7~{a}~{S})-6-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-2-phenyl-4~{a},6,7,7~{a}-tetrahydro-4~{H}-furo[3,2-d][1,3]dioxin-2-yl]phosphonic acid

SMILES c1ccc(cc1)C2(OCC3C(O2)CC(O3)n4cc(c(=O)[nH]c4=O)C)P(=O)(O)O

Canonical_SMILES O=c1[nH]c(=O)n(cc1C)[C@@H]1C[C@H]2[C@@H](O1)CO[C@](O2)(c1ccccc1)P(=O)(O)O

InChI 1/C17H19N2O8P/c1-10-8-19(16(21)18-15(10)20)14-7-12-13(26-14)9-25-17(27-12,28(22,23)24)11-5-3-2-4-6-11/h2-6,8,12-14H,7,9H2,1H3,(H,18,20,21)(H2,22,23,24)/f/h18,22-23H

InChI_3D 1S/C17H19N2O8P/c1-10-8-19(16(21)18-15(10)20)14-7-12-13(26-14)9-25-17(27-12,28(22,23)24)11-5-3-2-4-6-11/h2-6,8,12-14H,7,9H2,1H3,(H,18,20,21)(H2,22,23,24)/t12-,13-,14-,17-/m0/s1

AuxInfo 1/1/N:17,1,2,3,4,5,11,7,12,8,6,13,14,15,9,10,16,18,19,20,21,22,26,27,23,24,25,28/E:(3,4)(5,6)(22,23,24)/F:17,1,2,3,4,5,11,7,12,8,6,13,14,15,9,10,16,18,19,20,21,26,27,22,23,24,25,28/E:(3,4)(5,6)(22,23)/rA:47cCCCCCCCCCCCCCCCCCNNOOOOOOOOPHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s8;;;;s11;s12s13;s11;s6;s8;s9s10;s7s10s15;d9;d10;;s12s16;s14s15;s13s16;;;s16d22s26s27;s1;s2;s3;s4;s5;s7;s11;s11;s12;s12;s13;s14;s15;s17;s17;s17;s18;s26;s27;/rC:5.6593,7.6009,0;4.7339,7.98,0;5.7995,6.6108,0;3.9406,7.3627,0;5.0062,5.9934,0;4.0728,6.3662,0;0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;.6581,3.4976,0;3.2284,3.6403,0;1.5301,4.0013,0;2.2786,3.3275,0;.8674,2.5126,0;2.6917,5.2915,0;-.8653,-.5012,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;2.7608,7.3058,0;3.4392,4.6185,0;1.869,2.4074,0;1.7334,4.9862,0;.9913,6.3737,0;1.41,7.7245,0;1.8761,6.8398,0;6.0539,7.908,0;4.666,8.4754,0;6.263,6.4233,0;3.478,7.5522,0;5.0763,5.4984,0;-.4337,1.2538,0;.4547,3.9544,0;.1826,3.3431,0;3.2988,3.1452,0;3.7281,3.6226,0;2.0052,4.1572,0;2.6139,2.9566,0;.3701,2.4604,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;2.1675,-.2506,0;.5683,6.6403,0;.9104,7.7439,0;

Duplicates DB02217

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02217.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02217.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02217.sdf

Formula	C₁₇H₁₉N₂O₈P
MW	410.32
InChIKey	WTZFKHNHHRPQOU-FYMNNGAPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.37
logP	0.5361
PSA	149.89
MR	95.9698
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-341.9049
PM7_Total_Energy_ev	-5257.38065
PM7_Electronic_Energy_ev	-41037.20792
PM7_Dipole_Debye	4.9998
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.454
PM7_LUMO_Energy_ev	-0.383
PM7_COSMO_Area_square_ang	374.2
PM7_COSMO_Volue_cubic_ang	436.85
PM7_Electron_Affinity_ev	0.383
PM7_Ionization_Energy_ev	9.454
PM7_Energy_Gap_ev	9.071
PM7_Global_Hardness_ev	4.5355
PM7_Global_Softness_ev	0.22048285745783266
PM7_Chemical_Potential_ev	-4.9185
PM7_Electronigativity_ev	4.9185
PM7_Back_Donation_Energy_ev	-1.133875
PM7_Electrophilicity_ev	2.666921204938816
OPENEYE_Name	[(2~{S},4~{a}~{S},6~{S},7~{a}~{S})-6-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-2-phenyl-4~{a},6,7,7~{a}-tetrahydro-4~{H}-furo[3,2-d][1,3]dioxin-2-yl]phosphonic acid
SMILES	c1ccc(cc1)C2(OCC3C(O2)CC(O3)n4cc(c(=O)[nH]c4=O)C)P(=O)(O)O
Canonical_SMILES	O=c1[nH]c(=O)n(cc1C)[C@@H]1C[C@H]2[C@@H](O1)CO[C@](O2)(c1ccccc1)P(=O)(O)O
InChI	1/C17H19N2O8P/c1-10-8-19(16(21)18-15(10)20)14-7-12-13(26-14)9-25-17(27-12,28(22,23)24)11-5-3-2-4-6-11/h2-6,8,12-14H,7,9H2,1H3,(H,18,20,21)(H2,22,23,24)/f/h18,22-23H
InChI_3D	1S/C17H19N2O8P/c1-10-8-19(16(21)18-15(10)20)14-7-12-13(26-14)9-25-17(27-12,28(22,23)24)11-5-3-2-4-6-11/h2-6,8,12-14H,7,9H2,1H3,(H,18,20,21)(H2,22,23,24)/t12-,13-,14-,17-/m0/s1
AuxInfo	1/1/N:17,1,2,3,4,5,11,7,12,8,6,13,14,15,9,10,16,18,19,20,21,22,26,27,23,24,25,28/E:(3,4)(5,6)(22,23,24)/F:17,1,2,3,4,5,11,7,12,8,6,13,14,15,9,10,16,18,19,20,21,26,27,22,23,24,25,28/E:(3,4)(5,6)(22,23)/rA:47cCCCCCCCCCCCCCCCCCNNOOOOOOOOPHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s8;;;;s11;s12s13;s11;s6;s8;s9s10;s7s10s15;d9;d10;;s12s16;s14s15;s13s16;;;s16d22s26s27;s1;s2;s3;s4;s5;s7;s11;s11;s12;s12;s13;s14;s15;s17;s17;s17;s18;s26;s27;/rC:5.6593,7.6009,0;4.7339,7.98,0;5.7995,6.6108,0;3.9406,7.3627,0;5.0062,5.9934,0;4.0728,6.3662,0;0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;.6581,3.4976,0;3.2284,3.6403,0;1.5301,4.0013,0;2.2786,3.3275,0;.8674,2.5126,0;2.6917,5.2915,0;-.8653,-.5012,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;2.7608,7.3058,0;3.4392,4.6185,0;1.869,2.4074,0;1.7334,4.9862,0;.9913,6.3737,0;1.41,7.7245,0;1.8761,6.8398,0;6.0539,7.908,0;4.666,8.4754,0;6.263,6.4233,0;3.478,7.5522,0;5.0763,5.4984,0;-.4337,1.2538,0;.4547,3.9544,0;.1826,3.3431,0;3.2988,3.1452,0;3.7281,3.6226,0;2.0052,4.1572,0;2.6139,2.9566,0;.3701,2.4604,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;2.1675,-.2506,0;.5683,6.6403,0;.9104,7.7439,0;
Duplicates	DB02217
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02217.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02217.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02217.sdf