CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04158_t1 (4460)

Formula C₁₇H₂₀N₁₀O₁₇P₄

MW 760.3

InChIKey JVKPYDUXOQJEKJ-QQKIWMJINA-J

Entry_Date 2023-09-01

Net_Charge -4

Number_Atoms 72

Number_Heavy_Atoms 48

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 27

HB_Donor 10

HB_Acceptor 14

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 16

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 27

Lipinski_Violations 3

XLogP3 0

XLogP -7.28

logP -0.8896

PSA 450.06

MR 160.855

ABS 0.11

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -699.76676

PM7_Total_Energy_ev -9946.45499

PM7_Electronic_Energy_ev -104972.58658

PM7_Dipole_Debye 25.36226

PM7_Point_Group C1

PM7_HOMO_Energy_ev 2.705

PM7_LUMO_Energy_ev 6.836

PM7_COSMO_Area_square_ang 480.06

PM7_COSMO_Volue_cubic_ang 705.38

PM7_Electron_Affinity_ev -6.836

PM7_Ionization_Energy_ev -2.705

PM7_Energy_Gap_ev 4.131

PM7_Global_Hardness_ev 2.0655

PM7_Global_Softness_ev 0.4841442749939482

PM7_Chemical_Potential_ev 4.7705

PM7_Electronigativity_ev -4.7705

PM7_Back_Donation_Energy_ev -0.516375

PM7_Electrophilicity_ev 5.508997881868797

OPENEYE_Name [[(6~{R})-2-amino-4-oxo-5,6-dihydro-3~{H}-pteridin-6-yl]methoxy-oxido-phosphoryl] [[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-oxido-phosphoryl] phosphate

SMILES c1nc2c(c(n1)N)ncn2C3C(C(C(O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OCC4C=Nc5c(c(=O)[nH]c(n5)N)N4)O)O

Canonical_SMILES Nc1nc2N=C[C@@H](Nc2c(=O)[nH]1)CO[P@@](=O)(O[P@@](=O)(O[P@@](=O)(O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)O)O)O)O

InChI 1/C17H24N10O17P4/c18-12-8-14(22-4-21-12)27(5-23-8)16-11(29)10(28)7(41-16)3-40-46(33,34)43-48(37,38)44-47(35,36)42-45(31,32)39-2-6-1-20-13-9(24-6)15(30)26-17(19)25-13/h1,4-7,10-11,16,24,28-29H,2-3H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H2,18,21,22)(H3,19,25,26,30)/p-4/fC17H20N10O17P4/h26H,18-19H2/q-4

InChI_3D 1S/C17H24N10O17P4/c18-12-8-14(22-4-21-12)27(5-23-8)16-11(29)10(28)7(41-16)3-40-46(33,34)43-48(37,38)44-47(35,36)42-45(31,32)39-2-6-1-20-13-9(24-6)15(30)26-17(19)25-13/h1,4-7,10-11,16,24,28-29H,2-3H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H2,18,21,22)(H3,19,25,26,30)/t6-,7-,10-,11-,16-/m1/s1

AuxInfo 1/1/N:11,16,17,1,2,9,14,3,6,12,13,5,7,4,8,15,10,26,27,25,19,18,20,21,24,22,23,34,35,28,29,36,30,37,31,38,32,39,40,41,33,42,43,44,45,46,47,48/E:(31,32)(33,34)(35,36)(37,38)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOOOO-O-O-O-OOOOOPPPPHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;d6;s6;;;s9;;s12;s12;s13;s9;s14;d1s4;s1d5;d2s3;s6s9;s8s10;s2s4s15;s7d10;s7d11;s5;s10;d8;;;;;s14s15;s12;s13;;;;;s16;s17;;;;d29s36s40s42;d30s37s41s43;d31s38s42s44;d32s39s43s44;s1;s2;s9;s11;s12;s13;s14;s15;s16;s16;s17;s17;s21;s22;s26;s26;s27;s27;s34;s35;/rC:-.2886,-15.8648,0;-1.3858,-12.7271,0;-.2143,-13.8598,0;-1.1038,-14.3321,0;.6413,-14.3883,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;;3.4735,1.0079,0;0,1.0057,0;-5.1249,-13.5414,0;-4.4808,-14.3083,0;-4.5932,-12.6946,0;-3.5515,-13.9349,0;-.5954,-1.6456,0;-3.9978,-11.049,0;-1.1354,-15.3316,0;.5997,-15.3932,0;-.3887,-12.868,0;.8679,-.4978,0;3.4748,.0022,0;-1.8279,-13.6321,0;2.6012,1.5124,0;.8679,1.5135,0;1.5246,-13.9194,0;4.3394,1.5081,0;2.6037,-1.4989,0;-2.2162,-3.186,0;-2.377,-9.5085,0;-2.8967,-5.0667,0;-1.6965,-7.6279,0;-3.6216,-12.9328,0;-6.3411,-14.7998,0;-3.661,-15.8544,0;-.3356,-3.8665,0;-4.2577,-8.8281,0;-1.016,-5.7472,0;-3.5772,-6.9474,0;-.9357,-2.5859,0;-3.6576,-10.1086,0;-1.6161,-4.4666,0;-2.9771,-8.228,0;-2.2966,-6.3473,0;-1.2759,-3.5263,0;-3.3173,-9.1683,0;-1.9564,-5.4069,0;-2.6369,-7.2876,0;-.3071,-16.3644,0;-1.6202,-12.2855,0;-.4925,.0864,0;-.4337,1.2544,0;-5.5186,-13.2331,0;-4.8954,-14.5878,0;-5.0426,-12.4753,0;-3.4143,-14.4157,0;-.1252,-1.8157,0;-1.0656,-1.4755,0;-4.468,-10.8789,0;-3.5276,-11.2191,0;.8677,-.9978,0;3.9078,-.2479,0;1.9484,-14.1847,0;1.5424,-13.4197,0;4.3393,2.0081,0;4.7725,1.2583,0;-6.8262,-14.6786,0;-3.9265,-16.2781,0;

Duplicates DB04158_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04158_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04158_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04158_t1.sdf

Formula	C₁₇H₂₀N₁₀O₁₇P₄
MW	760.3
InChIKey	JVKPYDUXOQJEKJ-QQKIWMJINA-J
Entry_Date	2023-09-01
Net_Charge	-4
Number_Atoms	72
Number_Heavy_Atoms	48
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	27
HB_Donor	10
HB_Acceptor	14
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	16
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	27
Lipinski_Violations	3
XLogP3	0
XLogP	-7.28
logP	-0.8896
PSA	450.06
MR	160.855
ABS	0.11
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-699.76676
PM7_Total_Energy_ev	-9946.45499
PM7_Electronic_Energy_ev	-104972.58658
PM7_Dipole_Debye	25.36226
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	2.705
PM7_LUMO_Energy_ev	6.836
PM7_COSMO_Area_square_ang	480.06
PM7_COSMO_Volue_cubic_ang	705.38
PM7_Electron_Affinity_ev	-6.836
PM7_Ionization_Energy_ev	-2.705
PM7_Energy_Gap_ev	4.131
PM7_Global_Hardness_ev	2.0655
PM7_Global_Softness_ev	0.4841442749939482
PM7_Chemical_Potential_ev	4.7705
PM7_Electronigativity_ev	-4.7705
PM7_Back_Donation_Energy_ev	-0.516375
PM7_Electrophilicity_ev	5.508997881868797
OPENEYE_Name	[[(6~{R})-2-amino-4-oxo-5,6-dihydro-3~{H}-pteridin-6-yl]methoxy-oxido-phosphoryl] [[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-oxido-phosphoryl] phosphate
SMILES	c1nc2c(c(n1)N)ncn2C3C(C(C(O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OCC4C=Nc5c(c(=O)[nH]c(n5)N)N4)O)O
Canonical_SMILES	Nc1nc2N=C[C@@H](Nc2c(=O)[nH]1)CO[P@@](=O)(O[P@@](=O)(O[P@@](=O)(O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)O)O)O)O
InChI	1/C17H24N10O17P4/c18-12-8-14(22-4-21-12)27(5-23-8)16-11(29)10(28)7(41-16)3-40-46(33,34)43-48(37,38)44-47(35,36)42-45(31,32)39-2-6-1-20-13-9(24-6)15(30)26-17(19)25-13/h1,4-7,10-11,16,24,28-29H,2-3H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H2,18,21,22)(H3,19,25,26,30)/p-4/fC17H20N10O17P4/h26H,18-19H2/q-4
InChI_3D	1S/C17H24N10O17P4/c18-12-8-14(22-4-21-12)27(5-23-8)16-11(29)10(28)7(41-16)3-40-46(33,34)43-48(37,38)44-47(35,36)42-45(31,32)39-2-6-1-20-13-9(24-6)15(30)26-17(19)25-13/h1,4-7,10-11,16,24,28-29H,2-3H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H2,18,21,22)(H3,19,25,26,30)/t6-,7-,10-,11-,16-/m1/s1
AuxInfo	1/1/N:11,16,17,1,2,9,14,3,6,12,13,5,7,4,8,15,10,26,27,25,19,18,20,21,24,22,23,34,35,28,29,36,30,37,31,38,32,39,40,41,33,42,43,44,45,46,47,48/E:(31,32)(33,34)(35,36)(37,38)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOOOO-O-O-O-OOOOOPPPPHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;d6;s6;;;s9;;s12;s12;s13;s9;s14;d1s4;s1d5;d2s3;s6s9;s8s10;s2s4s15;s7d10;s7d11;s5;s10;d8;;;;;s14s15;s12;s13;;;;;s16;s17;;;;d29s36s40s42;d30s37s41s43;d31s38s42s44;d32s39s43s44;s1;s2;s9;s11;s12;s13;s14;s15;s16;s16;s17;s17;s21;s22;s26;s26;s27;s27;s34;s35;/rC:-.2886,-15.8648,0;-1.3858,-12.7271,0;-.2143,-13.8598,0;-1.1038,-14.3321,0;.6413,-14.3883,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;;3.4735,1.0079,0;0,1.0057,0;-5.1249,-13.5414,0;-4.4808,-14.3083,0;-4.5932,-12.6946,0;-3.5515,-13.9349,0;-.5954,-1.6456,0;-3.9978,-11.049,0;-1.1354,-15.3316,0;.5997,-15.3932,0;-.3887,-12.868,0;.8679,-.4978,0;3.4748,.0022,0;-1.8279,-13.6321,0;2.6012,1.5124,0;.8679,1.5135,0;1.5246,-13.9194,0;4.3394,1.5081,0;2.6037,-1.4989,0;-2.2162,-3.186,0;-2.377,-9.5085,0;-2.8967,-5.0667,0;-1.6965,-7.6279,0;-3.6216,-12.9328,0;-6.3411,-14.7998,0;-3.661,-15.8544,0;-.3356,-3.8665,0;-4.2577,-8.8281,0;-1.016,-5.7472,0;-3.5772,-6.9474,0;-.9357,-2.5859,0;-3.6576,-10.1086,0;-1.6161,-4.4666,0;-2.9771,-8.228,0;-2.2966,-6.3473,0;-1.2759,-3.5263,0;-3.3173,-9.1683,0;-1.9564,-5.4069,0;-2.6369,-7.2876,0;-.3071,-16.3644,0;-1.6202,-12.2855,0;-.4925,.0864,0;-.4337,1.2544,0;-5.5186,-13.2331,0;-4.8954,-14.5878,0;-5.0426,-12.4753,0;-3.4143,-14.4157,0;-.1252,-1.8157,0;-1.0656,-1.4755,0;-4.468,-10.8789,0;-3.5276,-11.2191,0;.8677,-.9978,0;3.9078,-.2479,0;1.9484,-14.1847,0;1.5424,-13.4197,0;4.3393,2.0081,0;4.7725,1.2583,0;-6.8262,-14.6786,0;-3.9265,-16.2781,0;
Duplicates	DB04158_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04158_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04158_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04158_t1.sdf