CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04067 (4367)

Formula C₂₈H₄₂N₇O₁₇P₃S

MW 873.66

InChIKey FZQUTWRNQJPTSH-ADWAEZLFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 98

Number_Heavy_Atoms 56

Number_Rings 4

Number_Bonds 101

Rotat_Bonds 30

Unbranched_Chain 5

Chiral_Centers 5

ONatoms 24

HB_Donor 10

HB_Acceptor 15

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 24

Lipinski_Violations 3

XLogP3 0

XLogP -1.67

logP 1.4069

PSA 421.52

MR 194.018

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -842.25621

PM7_Total_Energy_ev -11041.40177

PM7_Electronic_Energy_ev -132309.68533

PM7_Dipole_Debye 4.1811

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.46

PM7_LUMO_Energy_ev -1.604

PM7_COSMO_Area_square_ang 641.72

PM7_COSMO_Volue_cubic_ang 936.17

PM7_Electron_Affinity_ev 1.604

PM7_Ionization_Energy_ev 8.46

PM7_Energy_Gap_ev 6.856

PM7_Global_Hardness_ev 3.428

PM7_Global_Softness_ev 0.29171528588098017

PM7_Chemical_Potential_ev -5.032

PM7_Electronigativity_ev 5.032

PM7_Back_Donation_Energy_ev -0.857

PM7_Electrophilicity_ev 3.6932648774795798

OPENEYE_Name [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(3~{R})-3-hydroxy-4-[[3-[2-[(4-hydroxyphenyl)methylsulfanyl]ethylamino]-3-oxo-propyl]amino]-2,2-dimethyl-4-oxo-butyl] hydrogen phosphate

SMILES c1cc(ccc1CSCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)OP(=O)(O)O)O)O

Canonical_SMILES O=C(NCCSCc1ccc(cc1)O)CCNC(=O)[C@@H](C(CO[P@@](=O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O

InChI 1/C28H42N7O17P3S/c1-28(2,23(39)26(40)31-8-7-19(37)30-9-10-56-12-16-3-5-17(36)6-4-16)13-49-55(46,47)52-54(44,45)48-11-18-22(51-53(41,42)43)21(38)27(50-18)35-15-34-20-24(29)32-14-33-25(20)35/h3-6,14-15,18,21-23,27,36,38-39H,7-13H2,1-2H3,(H,30,37)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/f/h30-31,41-42,44,46H,29H2

InChI_3D 1S/C28H42N7O17P3S/c1-28(2,23(39)26(40)31-8-7-19(37)30-9-10-56-12-16-3-5-17(36)6-4-16)13-49-55(46,47)52-54(44,45)48-11-18-22(51-53(41,42)43)21(38)27(50-18)35-15-34-20-24(29)32-14-33-25(20)35/h3-6,14-15,18,21-23,27,36,38-39H,7-13H2,1-2H3,(H,30,37)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t18-,21-,22-,23+,27-/m1/s1

AuxInfo 1/1/N:18,19,1,2,3,4,21,23,24,26,22,20,25,5,6,7,9,16,12,8,15,14,27,11,10,13,17,28,33,34,35,30,29,31,32,42,36,43,44,37,38,45,46,39,47,40,48,50,51,41,49,52,53,54,55,56/E:(1,2)(3,4)(5,6)(41,42,43)(44,45)(46,47)/F:18,19,1,2,3,4,21,23,24,26,22,20,25,5,6,7,9,16,12,8,15,14,27,11,10,13,17,28,33,34,35,30,29,31,32,42,36,43,44,37,45,46,38,47,39,48,40,50,51,41,49,52,53,54,55,56/E:(1,2)(3,4)(5,6)(41,42)/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOOOOOOOOOPPPSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;s3d4;d8;s8;;;;s14;s14;s15;;;s7;s12;s16;s21;;;s24;s13;s18s19s25s27;d5s10;s5d11;d6s8;s6s10s17;s11;s12s24;s13s23;d12;d13;;;;s16s17;s9;s15;s27;;;;;s14;s22;s25;;d38s45s46s49;d39s47s50s52;d40s48s51s52;s20s26;s1;s2;s3;s4;s5;s6;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s33;s33;s34;s35;s42;s43;s44;s45;s46;s47;s48;/rC:19.2192,2.3003,0;17.816,3.3209,0;19.8104,3.1132,0;18.4073,4.1338,0;-.868,-1.5137,0;2.4178,-1.0115,0;18.225,2.4083,0;.868,-.5079,0;19.4075,4.0341,0;.868,-1.515,0;;14.2895,-1.5303,0;11.5304,-3.8514,0;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;9.7658,-6.2775,0;11.1627,-6.057,0;17.6368,1.5995,0;13.7013,-2.339,0;5.1341,-4.1453,0;13.1131,-3.1477,0;15.8722,-.8266,0;9.5453,-4.8806,0;16.4604,-.0179,0;10.9422,-4.6601,0;10.354,-5.4688,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;15.284,-1.6353,0;12.5249,-3.9564,0;13.8832,-.6165,0;11.1242,-2.9376,0;2.0605,-7.5488,0;6.1633,-6.1304,0;8.5161,-2.8955,0;3.0528,-2.3694,0;19.9957,4.8428,0;.4908,-3.7742,0;10.1335,-4.0719,0;3.3207,-6.9071,0;1.4187,-6.2886,0;7.5602,-5.9099,0;7.1192,-3.116,0;2.679,-5.6469,0;5.9428,-4.7335,0;8.7366,-4.2924,0;7.3397,-4.5129,0;2.3697,-6.5978,0;6.7515,-5.3217,0;7.9279,-3.7042,0;17.0486,.7908,0;19.4216,1.8432,0;17.3187,3.3726,0;20.3075,3.0593,0;18.2028,4.59,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;3.677,-4.1857,0;2.1883,-4.2706,0;4.0543,-2.7452,0;1.6458,-2.8816,0;9.3615,-5.9834,0;10.1702,-6.5716,0;9.4717,-6.6819,0;10.8686,-6.4614,0;11.4568,-5.6527,0;11.5671,-6.3511,0;17.2324,1.8936,0;18.0411,1.3054,0;13.2969,-2.0449,0;14.1057,-2.6331,0;4.84,-4.5496,0;5.4282,-3.7409,0;12.7087,-2.8536,0;13.5175,-3.4418,0;15.4678,-.5325,0;16.2765,-1.1207,0;9.8394,-4.4763,0;9.2512,-5.285,0;16.8647,-.312,0;16.056,.2762,0;11.3466,-4.9542,0;-.433,1.25,0;.433,1.25,0;15.4871,-2.0922,0;12.728,-4.4133,0;20.4929,4.7903,0;.241,-4.2073,0;10.186,-3.5747,0;3.4245,-7.3962,0;1.3149,-5.7995,0;7.5077,-6.4071,0;7.1717,-2.6188,0;

Duplicates DB04067

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04067.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04067.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04067.sdf

Formula	C₂₈H₄₂N₇O₁₇P₃S
MW	873.66
InChIKey	FZQUTWRNQJPTSH-ADWAEZLFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	98
Number_Heavy_Atoms	56
Number_Rings	4
Number_Bonds	101
Rotat_Bonds	30
Unbranched_Chain	5
Chiral_Centers	5
ONatoms	24
HB_Donor	10
HB_Acceptor	15
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	24
Lipinski_Violations	3
XLogP3	0
XLogP	-1.67
logP	1.4069
PSA	421.52
MR	194.018
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-842.25621
PM7_Total_Energy_ev	-11041.40177
PM7_Electronic_Energy_ev	-132309.68533
PM7_Dipole_Debye	4.1811
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.46
PM7_LUMO_Energy_ev	-1.604
PM7_COSMO_Area_square_ang	641.72
PM7_COSMO_Volue_cubic_ang	936.17
PM7_Electron_Affinity_ev	1.604
PM7_Ionization_Energy_ev	8.46
PM7_Energy_Gap_ev	6.856
PM7_Global_Hardness_ev	3.428
PM7_Global_Softness_ev	0.29171528588098017
PM7_Chemical_Potential_ev	-5.032
PM7_Electronigativity_ev	5.032
PM7_Back_Donation_Energy_ev	-0.857
PM7_Electrophilicity_ev	3.6932648774795798
OPENEYE_Name	[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(3~{R})-3-hydroxy-4-[[3-[2-[(4-hydroxyphenyl)methylsulfanyl]ethylamino]-3-oxo-propyl]amino]-2,2-dimethyl-4-oxo-butyl] hydrogen phosphate
SMILES	c1cc(ccc1CSCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)OP(=O)(O)O)O)O
Canonical_SMILES	O=C(NCCSCc1ccc(cc1)O)CCNC(=O)[C@@H](C(CO[P@@](=O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O
InChI	1/C28H42N7O17P3S/c1-28(2,23(39)26(40)31-8-7-19(37)30-9-10-56-12-16-3-5-17(36)6-4-16)13-49-55(46,47)52-54(44,45)48-11-18-22(51-53(41,42)43)21(38)27(50-18)35-15-34-20-24(29)32-14-33-25(20)35/h3-6,14-15,18,21-23,27,36,38-39H,7-13H2,1-2H3,(H,30,37)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/f/h30-31,41-42,44,46H,29H2
InChI_3D	1S/C28H42N7O17P3S/c1-28(2,23(39)26(40)31-8-7-19(37)30-9-10-56-12-16-3-5-17(36)6-4-16)13-49-55(46,47)52-54(44,45)48-11-18-22(51-53(41,42)43)21(38)27(50-18)35-15-34-20-24(29)32-14-33-25(20)35/h3-6,14-15,18,21-23,27,36,38-39H,7-13H2,1-2H3,(H,30,37)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t18-,21-,22-,23+,27-/m1/s1
AuxInfo	1/1/N:18,19,1,2,3,4,21,23,24,26,22,20,25,5,6,7,9,16,12,8,15,14,27,11,10,13,17,28,33,34,35,30,29,31,32,42,36,43,44,37,38,45,46,39,47,40,48,50,51,41,49,52,53,54,55,56/E:(1,2)(3,4)(5,6)(41,42,43)(44,45)(46,47)/F:18,19,1,2,3,4,21,23,24,26,22,20,25,5,6,7,9,16,12,8,15,14,27,11,10,13,17,28,33,34,35,30,29,31,32,42,36,43,44,37,45,46,38,47,39,48,40,50,51,41,49,52,53,54,55,56/E:(1,2)(3,4)(5,6)(41,42)/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOOOOOOOOOPPPSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;s3d4;d8;s8;;;;s14;s14;s15;;;s7;s12;s16;s21;;;s24;s13;s18s19s25s27;d5s10;s5d11;d6s8;s6s10s17;s11;s12s24;s13s23;d12;d13;;;;s16s17;s9;s15;s27;;;;;s14;s22;s25;;d38s45s46s49;d39s47s50s52;d40s48s51s52;s20s26;s1;s2;s3;s4;s5;s6;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s33;s33;s34;s35;s42;s43;s44;s45;s46;s47;s48;/rC:19.2192,2.3003,0;17.816,3.3209,0;19.8104,3.1132,0;18.4073,4.1338,0;-.868,-1.5137,0;2.4178,-1.0115,0;18.225,2.4083,0;.868,-.5079,0;19.4075,4.0341,0;.868,-1.515,0;;14.2895,-1.5303,0;11.5304,-3.8514,0;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;9.7658,-6.2775,0;11.1627,-6.057,0;17.6368,1.5995,0;13.7013,-2.339,0;5.1341,-4.1453,0;13.1131,-3.1477,0;15.8722,-.8266,0;9.5453,-4.8806,0;16.4604,-.0179,0;10.9422,-4.6601,0;10.354,-5.4688,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;15.284,-1.6353,0;12.5249,-3.9564,0;13.8832,-.6165,0;11.1242,-2.9376,0;2.0605,-7.5488,0;6.1633,-6.1304,0;8.5161,-2.8955,0;3.0528,-2.3694,0;19.9957,4.8428,0;.4908,-3.7742,0;10.1335,-4.0719,0;3.3207,-6.9071,0;1.4187,-6.2886,0;7.5602,-5.9099,0;7.1192,-3.116,0;2.679,-5.6469,0;5.9428,-4.7335,0;8.7366,-4.2924,0;7.3397,-4.5129,0;2.3697,-6.5978,0;6.7515,-5.3217,0;7.9279,-3.7042,0;17.0486,.7908,0;19.4216,1.8432,0;17.3187,3.3726,0;20.3075,3.0593,0;18.2028,4.59,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;3.677,-4.1857,0;2.1883,-4.2706,0;4.0543,-2.7452,0;1.6458,-2.8816,0;9.3615,-5.9834,0;10.1702,-6.5716,0;9.4717,-6.6819,0;10.8686,-6.4614,0;11.4568,-5.6527,0;11.5671,-6.3511,0;17.2324,1.8936,0;18.0411,1.3054,0;13.2969,-2.0449,0;14.1057,-2.6331,0;4.84,-4.5496,0;5.4282,-3.7409,0;12.7087,-2.8536,0;13.5175,-3.4418,0;15.4678,-.5325,0;16.2765,-1.1207,0;9.8394,-4.4763,0;9.2512,-5.285,0;16.8647,-.312,0;16.056,.2762,0;11.3466,-4.9542,0;-.433,1.25,0;.433,1.25,0;15.4871,-2.0922,0;12.728,-4.4133,0;20.4929,4.7903,0;.241,-4.2073,0;10.186,-3.5747,0;3.4245,-7.3962,0;1.3149,-5.7995,0;7.5077,-6.4071,0;7.1717,-2.6188,0;
Duplicates	DB04067
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04067.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04067.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04067.sdf