CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04158_t0 (4459)

Formula C₁₇H₂₄N₁₀O₁₇P₄

MW 764.33

InChIKey ZKRKFZJAQKKHKL-FRPNIILYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 48

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 27

HB_Donor 10

HB_Acceptor 14

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 27

Lipinski_Violations 3

XLogP3 0

XLogP -3.33

logP -0.888

PSA 450.06

MR 160.855

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -804.71819

PM7_Total_Energy_ev -10004.51491

PM7_Electronic_Energy_ev -109459.58623

PM7_Dipole_Debye 11.74243

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.397

PM7_LUMO_Energy_ev -2.292

PM7_COSMO_Area_square_ang 478.71

PM7_COSMO_Volue_cubic_ang 734.52

PM7_Electron_Affinity_ev 2.292

PM7_Ionization_Energy_ev 8.397

PM7_Energy_Gap_ev 6.105

PM7_Global_Hardness_ev 3.0525

PM7_Global_Softness_ev 0.3276003276003276

PM7_Chemical_Potential_ev -5.3445

PM7_Electronigativity_ev 5.3445

PM7_Back_Donation_Energy_ev -0.763125

PM7_Electrophilicity_ev 4.678735503685504

OPENEYE_Name [(2-amino-4-oxo-7,8-dihydro-1~{H}-pteridin-6-yl)methoxy-hydroxy-phosphoryl] [[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] hydrogen phosphate

SMILES c1nc2c(c(n1)N)ncn2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4=Nc5c([nH]c(nc5=O)N)NC4)O)O

Canonical_SMILES Nc1[nH]c2NCC(=Nc2c(=O)n1)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/h4-5,7,10-11,16,28-29H,1-3H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H2,18,21,22)(H4,19,20,25,26,30)/f/h20,25,31,33,35,37H,18-19H2

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/h4-5,7,10-11,16,28-29H,1-3H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H2,18,21,22)(H4,19,20,25,26,30)/t7-,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:11,16,17,1,2,9,14,3,6,12,13,5,7,4,8,15,10,26,27,25,19,18,20,21,24,22,23,34,35,28,36,29,37,30,38,31,39,32,40,41,33,42,43,44,45,46,47,48/rA:72cCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOOOOOOOOOOOOPPPPHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;d6;s6;;;s9;;s12;s12;s13;s9;s14;d1s4;s1d5;d2s3;s6d9;s8d10;s2s4s15;s7s10;s7s11;s5;s10;d8;;;;;s14s15;s12;s13;;;;;s16;s17;;;;d29s36s40s42;d30s37s41s43;d31s38s42s44;d32s39s43s44;s1;s2;s11;s11;s12;s13;s14;s15;s16;s16;s17;s17;s24;s25;s26;s26;s27;s27;s34;s35;s36;s37;s38;s39;/rC:-14.1834,-.7317,0;-10.9011,-1.2565,0;-12.2232,-.3039,0;-12.5306,-1.2629,0;-12.8948,.4448,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;;3.4735,1.0079,0;0,1.0057,0;-11.044,-4.3307,0;-11.9128,-3.8325,0;-10.3046,-3.6576,0;-11.7097,-2.8517,0;-.8653,-.5012,0;-8.7903,-2.7804,0;-13.5088,-1.4708,0;-13.8764,.2261,0;-11.2162,-.3001,0;.8679,-.4978,0;3.4748,.0022,0;-11.7136,-1.8517,0;2.6012,1.5124,0;.8679,1.5135,0;-12.5895,1.397,0;4.3394,1.5081,0;2.6037,-1.4989,0;-2.0947,-2.369,0;-6.1943,-1.2768,0;-4.8278,-1.6408,0;-6.9225,-4.0098,0;-10.7109,-2.7435,0;-12.0674,-5.7503,0;-13.5795,-3.2991,0;-3.0972,-.6384,0;-7.5609,-.9127,0;-3.8253,-3.3715,0;-5.556,-4.3739,0;-1.7306,-1.0025,0;-7.925,-2.2792,0;-3.4613,-2.0049,0;-6.5584,-2.6433,0;-5.1919,-3.0074,0;-2.5959,-1.5037,0;-7.0597,-1.778,0;-4.3266,-2.5062,0;-6.0572,-3.5086,0;-14.6719,-.8383,0;-10.425,-1.4091,0;-.4922,.9179,0;-.1728,1.4749,0;-10.6709,-4.6636,0;-12.1145,-4.29,0;-10.0093,-4.0611,0;-12.2072,-2.8017,0;-1.1159,-.0686,0;-.6147,-.9339,0;-8.5397,-3.2131,0;-9.0409,-2.3478,0;2.5999,2.0124,0;.8679,2.0135,0;-12.1008,1.5029,0;-12.9255,1.7673,0;4.3393,2.0081,0;4.7725,1.2583,0;-11.8623,-6.2063,0;-13.9496,-3.6353,0;-2.8478,-.205,0;-7.3115,-.4793,0;-3.3253,-3.3708,0;-5.8054,-4.8073,0;

Duplicates DB04158_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04158_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04158_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04158_t0.sdf

Formula	C₁₇H₂₄N₁₀O₁₇P₄
MW	764.33
InChIKey	ZKRKFZJAQKKHKL-FRPNIILYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	48
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	27
HB_Donor	10
HB_Acceptor	14
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	27
Lipinski_Violations	3
XLogP3	0
XLogP	-3.33
logP	-0.888
PSA	450.06
MR	160.855
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-804.71819
PM7_Total_Energy_ev	-10004.51491
PM7_Electronic_Energy_ev	-109459.58623
PM7_Dipole_Debye	11.74243
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.397
PM7_LUMO_Energy_ev	-2.292
PM7_COSMO_Area_square_ang	478.71
PM7_COSMO_Volue_cubic_ang	734.52
PM7_Electron_Affinity_ev	2.292
PM7_Ionization_Energy_ev	8.397
PM7_Energy_Gap_ev	6.105
PM7_Global_Hardness_ev	3.0525
PM7_Global_Softness_ev	0.3276003276003276
PM7_Chemical_Potential_ev	-5.3445
PM7_Electronigativity_ev	5.3445
PM7_Back_Donation_Energy_ev	-0.763125
PM7_Electrophilicity_ev	4.678735503685504
OPENEYE_Name	[(2-amino-4-oxo-7,8-dihydro-1~{H}-pteridin-6-yl)methoxy-hydroxy-phosphoryl] [[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] hydrogen phosphate
SMILES	c1nc2c(c(n1)N)ncn2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4=Nc5c([nH]c(nc5=O)N)NC4)O)O
Canonical_SMILES	Nc1[nH]c2NCC(=Nc2c(=O)n1)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/h4-5,7,10-11,16,28-29H,1-3H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H2,18,21,22)(H4,19,20,25,26,30)/f/h20,25,31,33,35,37H,18-19H2
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/h4-5,7,10-11,16,28-29H,1-3H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H2,18,21,22)(H4,19,20,25,26,30)/t7-,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:11,16,17,1,2,9,14,3,6,12,13,5,7,4,8,15,10,26,27,25,19,18,20,21,24,22,23,34,35,28,36,29,37,30,38,31,39,32,40,41,33,42,43,44,45,46,47,48/rA:72cCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOOOOOOOOOOOOPPPPHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;d6;s6;;;s9;;s12;s12;s13;s9;s14;d1s4;s1d5;d2s3;s6d9;s8d10;s2s4s15;s7s10;s7s11;s5;s10;d8;;;;;s14s15;s12;s13;;;;;s16;s17;;;;d29s36s40s42;d30s37s41s43;d31s38s42s44;d32s39s43s44;s1;s2;s11;s11;s12;s13;s14;s15;s16;s16;s17;s17;s24;s25;s26;s26;s27;s27;s34;s35;s36;s37;s38;s39;/rC:-14.1834,-.7317,0;-10.9011,-1.2565,0;-12.2232,-.3039,0;-12.5306,-1.2629,0;-12.8948,.4448,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;;3.4735,1.0079,0;0,1.0057,0;-11.044,-4.3307,0;-11.9128,-3.8325,0;-10.3046,-3.6576,0;-11.7097,-2.8517,0;-.8653,-.5012,0;-8.7903,-2.7804,0;-13.5088,-1.4708,0;-13.8764,.2261,0;-11.2162,-.3001,0;.8679,-.4978,0;3.4748,.0022,0;-11.7136,-1.8517,0;2.6012,1.5124,0;.8679,1.5135,0;-12.5895,1.397,0;4.3394,1.5081,0;2.6037,-1.4989,0;-2.0947,-2.369,0;-6.1943,-1.2768,0;-4.8278,-1.6408,0;-6.9225,-4.0098,0;-10.7109,-2.7435,0;-12.0674,-5.7503,0;-13.5795,-3.2991,0;-3.0972,-.6384,0;-7.5609,-.9127,0;-3.8253,-3.3715,0;-5.556,-4.3739,0;-1.7306,-1.0025,0;-7.925,-2.2792,0;-3.4613,-2.0049,0;-6.5584,-2.6433,0;-5.1919,-3.0074,0;-2.5959,-1.5037,0;-7.0597,-1.778,0;-4.3266,-2.5062,0;-6.0572,-3.5086,0;-14.6719,-.8383,0;-10.425,-1.4091,0;-.4922,.9179,0;-.1728,1.4749,0;-10.6709,-4.6636,0;-12.1145,-4.29,0;-10.0093,-4.0611,0;-12.2072,-2.8017,0;-1.1159,-.0686,0;-.6147,-.9339,0;-8.5397,-3.2131,0;-9.0409,-2.3478,0;2.5999,2.0124,0;.8679,2.0135,0;-12.1008,1.5029,0;-12.9255,1.7673,0;4.3393,2.0081,0;4.7725,1.2583,0;-11.8623,-6.2063,0;-13.9496,-3.6353,0;-2.8478,-.205,0;-7.3115,-.4793,0;-3.3253,-3.3708,0;-5.8054,-4.8073,0;
Duplicates	DB04158_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04158_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04158_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04158_t0.sdf