CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03245_t0 (3524)

Formula C₂₅H₄₁N₈O₁₉P₃S

MW 882.62

InChIKey PXNIOQHGCSEKCC-MYQLTARXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 98

Number_Heavy_Atoms 56

Number_Rings 3

Number_Bonds 100

Rotat_Bonds 31

Unbranched_Chain 4

Chiral_Centers 5

ONatoms 27

HB_Donor 9

HB_Acceptor 17

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 14

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 27

Lipinski_Violations 3

XLogP3 0

XLogP -3.87

logP 0.4992

PSA 468.02

MR 188.654

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -884.36343

PM7_Total_Energy_ev -11434.11924

PM7_Electronic_Energy_ev -139329.82871

PM7_Dipole_Debye 5.62825

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.58

PM7_LUMO_Energy_ev -1.955

PM7_COSMO_Area_square_ang 606.75

PM7_COSMO_Volue_cubic_ang 948.06

PM7_Electron_Affinity_ev 1.955

PM7_Ionization_Energy_ev 9.58

PM7_Energy_Gap_ev 7.625

PM7_Global_Hardness_ev 3.8125

PM7_Global_Softness_ev 0.26229508196721313

PM7_Chemical_Potential_ev -5.7675

PM7_Electronigativity_ev 5.7675

PM7_Back_Donation_Energy_ev -0.953125

PM7_Electrophilicity_ev 4.362499180327869

OPENEYE_Name ~{S}-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] 4-nitrobutanethioate

SMILES c1nc2c(c(n1)N)ncn2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC(C)(C)C(C(=O)NCCC(=O)NCCSC(=O)CCC[N+](=O)[O-])O)OP(=O)(O)O)O

Canonical_SMILES O=C(NCCSC(=O)CCC[N](=O)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/C25H41N8O19P3S/c1-25(2,20(37)23(38)28-6-5-15(34)27-7-9-56-16(35)4-3-8-33(39)40)11-49-55(46,47)52-54(44,45)48-10-14-19(51-53(41,42)43)18(36)24(50-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,36-37H,3-11H2,1-2H3,(H,27,34)(H,28,38)(H,44,45)(H,46,47)(H2,26,29,30)(H2,41,42,43)/f/h27-28,41-42,44,46H,26H2

InChI_3D 1S/C25H42N8O19P3S/c1-25(2,20(37)23(38)28-6-5-15(34)27-7-9-56-16(35)4-3-8-33(39)40)11-49-55(46,47)52-54(44,45)48-10-14-19(51-53(41,42)43)18(36)24(50-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,36-37H,3-11H2,1-2H3,(H,27,34)(H,28,38)(H,39,40)(H,44,45)(H,46,47)(H2,26,29,30)(H2,41,42,43)/t14-,18-,19-,20+,24-/m1/s1

AuxInfo 1/1/N:13,14,18,16,15,19,20,21,23,17,22,1,2,11,6,8,3,10,9,24,5,4,7,12,25,30,31,32,27,26,28,29,33,35,37,43,44,36,34,38,39,45,46,40,47,41,48,50,51,42,49,52,53,54,55,56/E:(1,2)(39,40)(41,42,43)(44,45)(46,47)/F:13,14,18,16,15,19,20,21,23,17,22,1,2,11,6,8,3,10,9,24,5,4,7,12,25,30,31,32,27,26,28,29,33,35,37,43,44,36,34,38,45,46,39,47,40,48,41,50,51,42,49,52,53,54,55,56/E:(1,2)(39,40)(41,42)/CRV:33.5/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+O-OOOOOOOOOOOOOOOOOOPPPSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;;;s9;s9;s10;;;s6;s8;s11;s16;s15;;s18;;s20;s7;s13s14s22s24;d1s4;s1d5;d2s3;s2s4s12;s5;s6s20;s7s19;s21;s33;d6;d7;d8;d33;;;;s11s12;s10;s24;;;;;s9;s17;s22;;d39s45s46s49;d40s47s50s52;d41s48s51s52;s8s23;s1;s2;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s30;s30;s31;s32;s43;s44;s45;s46;s47;s48;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;14.2895,-1.5303,0;11.5304,-3.8514,0;18.043,.6858,0;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;13.7013,-2.339,0;18.6312,1.4945,0;5.1341,-4.1453,0;19.2194,2.3032,0;13.1131,-3.1477,0;15.8722,-.8266,0;19.8076,3.1119,0;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;20.3958,3.9206,0;21.3903,3.8156,0;13.8832,-.6165,0;11.1242,-2.9376,0;18.4493,-.228,0;19.9896,4.8344,0;2.0605,-7.5488,0;6.1633,-6.1304,0;8.5161,-2.8955,0;3.0528,-2.3694,0;.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;-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;13.2969,-2.0449,0;14.1057,-2.6331,0;19.0356,1.2004,0;18.2269,1.7886,0;4.84,-4.5496,0;5.4282,-3.7409,0;19.6238,2.0091,0;18.8151,2.5973,0;12.7087,-2.8536,0;13.5175,-3.4418,0;15.4678,-.5325,0;16.2765,-1.1207,0;20.212,2.8178,0;19.4033,3.406,0;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;.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 DB03245_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03245_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03245_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03245_t0.sdf

Formula	C₂₅H₄₁N₈O₁₉P₃S
MW	882.62
InChIKey	PXNIOQHGCSEKCC-MYQLTARXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	98
Number_Heavy_Atoms	56
Number_Rings	3
Number_Bonds	100
Rotat_Bonds	31
Unbranched_Chain	4
Chiral_Centers	5
ONatoms	27
HB_Donor	9
HB_Acceptor	17
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	14
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	27
Lipinski_Violations	3
XLogP3	0
XLogP	-3.87
logP	0.4992
PSA	468.02
MR	188.654
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-884.36343
PM7_Total_Energy_ev	-11434.11924
PM7_Electronic_Energy_ev	-139329.82871
PM7_Dipole_Debye	5.62825
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.58
PM7_LUMO_Energy_ev	-1.955
PM7_COSMO_Area_square_ang	606.75
PM7_COSMO_Volue_cubic_ang	948.06
PM7_Electron_Affinity_ev	1.955
PM7_Ionization_Energy_ev	9.58
PM7_Energy_Gap_ev	7.625
PM7_Global_Hardness_ev	3.8125
PM7_Global_Softness_ev	0.26229508196721313
PM7_Chemical_Potential_ev	-5.7675
PM7_Electronigativity_ev	5.7675
PM7_Back_Donation_Energy_ev	-0.953125
PM7_Electrophilicity_ev	4.362499180327869
OPENEYE_Name	~{S}-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] 4-nitrobutanethioate
SMILES	c1nc2c(c(n1)N)ncn2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC(C)(C)C(C(=O)NCCC(=O)NCCSC(=O)CCC[N+](=O)[O-])O)OP(=O)(O)O)O
Canonical_SMILES	O=C(NCCSC(=O)CCC[N](=O)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/C25H41N8O19P3S/c1-25(2,20(37)23(38)28-6-5-15(34)27-7-9-56-16(35)4-3-8-33(39)40)11-49-55(46,47)52-54(44,45)48-10-14-19(51-53(41,42)43)18(36)24(50-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,36-37H,3-11H2,1-2H3,(H,27,34)(H,28,38)(H,44,45)(H,46,47)(H2,26,29,30)(H2,41,42,43)/f/h27-28,41-42,44,46H,26H2
InChI_3D	1S/C25H42N8O19P3S/c1-25(2,20(37)23(38)28-6-5-15(34)27-7-9-56-16(35)4-3-8-33(39)40)11-49-55(46,47)52-54(44,45)48-10-14-19(51-53(41,42)43)18(36)24(50-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,36-37H,3-11H2,1-2H3,(H,27,34)(H,28,38)(H,39,40)(H,44,45)(H,46,47)(H2,26,29,30)(H2,41,42,43)/t14-,18-,19-,20+,24-/m1/s1
AuxInfo	1/1/N:13,14,18,16,15,19,20,21,23,17,22,1,2,11,6,8,3,10,9,24,5,4,7,12,25,30,31,32,27,26,28,29,33,35,37,43,44,36,34,38,39,45,46,40,47,41,48,50,51,42,49,52,53,54,55,56/E:(1,2)(39,40)(41,42,43)(44,45)(46,47)/F:13,14,18,16,15,19,20,21,23,17,22,1,2,11,6,8,3,10,9,24,5,4,7,12,25,30,31,32,27,26,28,29,33,35,37,43,44,36,34,38,45,46,39,47,40,48,41,50,51,42,49,52,53,54,55,56/E:(1,2)(39,40)(41,42)/CRV:33.5/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+O-OOOOOOOOOOOOOOOOOOPPPSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;;;s9;s9;s10;;;s6;s8;s11;s16;s15;;s18;;s20;s7;s13s14s22s24;d1s4;s1d5;d2s3;s2s4s12;s5;s6s20;s7s19;s21;s33;d6;d7;d8;d33;;;;s11s12;s10;s24;;;;;s9;s17;s22;;d39s45s46s49;d40s47s50s52;d41s48s51s52;s8s23;s1;s2;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s30;s30;s31;s32;s43;s44;s45;s46;s47;s48;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;14.2895,-1.5303,0;11.5304,-3.8514,0;18.043,.6858,0;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;13.7013,-2.339,0;18.6312,1.4945,0;5.1341,-4.1453,0;19.2194,2.3032,0;13.1131,-3.1477,0;15.8722,-.8266,0;19.8076,3.1119,0;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;20.3958,3.9206,0;21.3903,3.8156,0;13.8832,-.6165,0;11.1242,-2.9376,0;18.4493,-.228,0;19.9896,4.8344,0;2.0605,-7.5488,0;6.1633,-6.1304,0;8.5161,-2.8955,0;3.0528,-2.3694,0;.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;-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;13.2969,-2.0449,0;14.1057,-2.6331,0;19.0356,1.2004,0;18.2269,1.7886,0;4.84,-4.5496,0;5.4282,-3.7409,0;19.6238,2.0091,0;18.8151,2.5973,0;12.7087,-2.8536,0;13.5175,-3.4418,0;15.4678,-.5325,0;16.2765,-1.1207,0;20.212,2.8178,0;19.4033,3.406,0;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;.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	DB03245_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03245_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03245_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03245_t0.sdf