CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03245_t1 (3525)

Formula C₂₅H₃₇N₈O₁₉P₃S

MW 878.59

InChIKey PXNIOQHGCSEKCC-TZKIBDFRNA-J

Entry_Date 2023-09-01

Net_Charge -4

Number_Atoms 97

Number_Heavy_Atoms 56

Number_Rings 3

Number_Bonds 99

Rotat_Bonds 31

Unbranched_Chain 4

Chiral_Centers 5

ONatoms 27

HB_Donor 9

HB_Acceptor 17

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 18

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 27

Lipinski_Violations 2

XLogP3 0

XLogP -5.59

logP 0.6078

PSA 464.18

MR 190.234

ABS 0.11

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -791.0934

PM7_Total_Energy_ev -11376.74383

PM7_Electronic_Energy_ev -135087.53927

PM7_Dipole_Debye 21.36913

PM7_Point_Group C1

PM7_HOMO_Energy_ev 1.917

PM7_LUMO_Energy_ev 7.061

PM7_COSMO_Area_square_ang 614.32

PM7_COSMO_Volue_cubic_ang 906.79

PM7_Electron_Affinity_ev -7.061

PM7_Ionization_Energy_ev -1.917

PM7_Energy_Gap_ev 5.144

PM7_Global_Hardness_ev 2.572

PM7_Global_Softness_ev 0.38880248833592534

PM7_Chemical_Potential_ev 4.489

PM7_Electronigativity_ev -4.489

PM7_Back_Donation_Energy_ev -0.643

PM7_Electrophilicity_ev 3.9174029937791603

OPENEYE_Name [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3~{R})-3-hydroxy-2,2-dimethyl-4-[[3-[2-(4-nitrobutanoylsulfanyl)ethylamino]-3-oxo-propyl]amino]-4-oxo-butoxy]-oxido-phosphoryl]oxy-oxido-phosphoryl]oxymethyl]tetrahydrofuran-3-yl] phosphate

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)CCCN(=O)=O)O)OP(=O)([O-])[O-])O

Canonical_SMILES O=C(NCCSC(=O)CCCN(=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)/p-4/fC25H37N8O19P3S/h27-28H,26H2/q-4

InChI_3D 1S/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)/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:m/E:m/CRV:33.5/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOOOOO-O-O-O-OOOOPPPSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;;;s9;s9;s10;;;s6;s8;s11;s16;s15;;s18;;s20;s7;s13s14s22s24;d1s4;s1d5;d2s3;s2s4s12;s5;s6s20;s7s19;s21;d33;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;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;14.7305,-4.3241,0;11.9715,-6.6452,0;18.4841,-2.108,0;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;10.2069,-9.0714,0;11.6038,-8.8509,0;14.1423,-5.1328,0;19.0723,-1.2993,0;5.1341,-4.1453,0;19.6605,-.4906,0;13.5541,-5.9415,0;16.3132,-3.6204,0;20.2487,.3181,0;9.9863,-7.6745,0;16.9014,-2.8117,0;11.3833,-7.4539,0;10.7951,-8.2627,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;15.725,-4.4292,0;12.9659,-6.7503,0;20.8369,1.1268,0;21.8313,1.0218,0;14.3243,-3.4104,0;11.5652,-5.7315,0;18.8903,-3.0218,0;20.4306,2.0406,0;2.0605,-7.5488,0;7.3397,-4.5129,0;7.7807,-7.3068,0;3.0528,-2.3694,0;.4908,-3.7742,0;10.5745,-6.8657,0;3.3207,-6.9071,0;1.4187,-6.2886,0;6.1633,-6.1304,0;8.9571,-5.6893,0;2.679,-5.6469,0;5.9428,-4.7335,0;9.1776,-7.0863,0;7.5602,-5.9099,0;2.3697,-6.5978,0;6.7515,-5.3217,0;8.3689,-6.4981,0;17.4896,-2.003,0;-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;9.8025,-8.7773,0;10.6112,-9.3655,0;9.9128,-9.4757,0;11.3097,-9.2552,0;11.8979,-8.4465,0;12.0081,-9.145,0;13.738,-4.8387,0;14.5467,-5.4269,0;19.4766,-1.5934,0;18.6679,-1.0052,0;4.84,-4.5496,0;5.4282,-3.7409,0;20.0648,-.7847,0;19.2561,-.1965,0;13.1498,-5.6474,0;13.9585,-6.2356,0;15.9088,-3.3263,0;16.7176,-3.9145,0;20.653,.024,0;19.8443,.6122,0;10.2804,-7.2701,0;9.6922,-8.0788,0;17.3058,-3.1058,0;16.497,-2.5176,0;11.7876,-7.748,0;-.433,1.25,0;.433,1.25,0;15.9281,-4.886,0;13.1691,-7.2071,0;.241,-4.2073,0;10.6271,-6.3685,0;

Duplicates DB03245_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03245_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03245_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03245_t1.sdf

Formula	C₂₅H₃₇N₈O₁₉P₃S
MW	878.59
InChIKey	PXNIOQHGCSEKCC-TZKIBDFRNA-J
Entry_Date	2023-09-01
Net_Charge	-4
Number_Atoms	97
Number_Heavy_Atoms	56
Number_Rings	3
Number_Bonds	99
Rotat_Bonds	31
Unbranched_Chain	4
Chiral_Centers	5
ONatoms	27
HB_Donor	9
HB_Acceptor	17
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	18
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	27
Lipinski_Violations	2
XLogP3	0
XLogP	-5.59
logP	0.6078
PSA	464.18
MR	190.234
ABS	0.11
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-791.0934
PM7_Total_Energy_ev	-11376.74383
PM7_Electronic_Energy_ev	-135087.53927
PM7_Dipole_Debye	21.36913
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	1.917
PM7_LUMO_Energy_ev	7.061
PM7_COSMO_Area_square_ang	614.32
PM7_COSMO_Volue_cubic_ang	906.79
PM7_Electron_Affinity_ev	-7.061
PM7_Ionization_Energy_ev	-1.917
PM7_Energy_Gap_ev	5.144
PM7_Global_Hardness_ev	2.572
PM7_Global_Softness_ev	0.38880248833592534
PM7_Chemical_Potential_ev	4.489
PM7_Electronigativity_ev	-4.489
PM7_Back_Donation_Energy_ev	-0.643
PM7_Electrophilicity_ev	3.9174029937791603
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3~{R})-3-hydroxy-2,2-dimethyl-4-[[3-[2-(4-nitrobutanoylsulfanyl)ethylamino]-3-oxo-propyl]amino]-4-oxo-butoxy]-oxido-phosphoryl]oxy-oxido-phosphoryl]oxymethyl]tetrahydrofuran-3-yl] phosphate
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)CCCN(=O)=O)O)OP(=O)([O-])[O-])O
Canonical_SMILES	O=C(NCCSC(=O)CCCN(=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)/p-4/fC25H37N8O19P3S/h27-28H,26H2/q-4
InChI_3D	1S/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)/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:m/E:m/CRV:33.5/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOOOOO-O-O-O-OOOOPPPSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;;;s9;s9;s10;;;s6;s8;s11;s16;s15;;s18;;s20;s7;s13s14s22s24;d1s4;s1d5;d2s3;s2s4s12;s5;s6s20;s7s19;s21;d33;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;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;14.7305,-4.3241,0;11.9715,-6.6452,0;18.4841,-2.108,0;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;10.2069,-9.0714,0;11.6038,-8.8509,0;14.1423,-5.1328,0;19.0723,-1.2993,0;5.1341,-4.1453,0;19.6605,-.4906,0;13.5541,-5.9415,0;16.3132,-3.6204,0;20.2487,.3181,0;9.9863,-7.6745,0;16.9014,-2.8117,0;11.3833,-7.4539,0;10.7951,-8.2627,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;15.725,-4.4292,0;12.9659,-6.7503,0;20.8369,1.1268,0;21.8313,1.0218,0;14.3243,-3.4104,0;11.5652,-5.7315,0;18.8903,-3.0218,0;20.4306,2.0406,0;2.0605,-7.5488,0;7.3397,-4.5129,0;7.7807,-7.3068,0;3.0528,-2.3694,0;.4908,-3.7742,0;10.5745,-6.8657,0;3.3207,-6.9071,0;1.4187,-6.2886,0;6.1633,-6.1304,0;8.9571,-5.6893,0;2.679,-5.6469,0;5.9428,-4.7335,0;9.1776,-7.0863,0;7.5602,-5.9099,0;2.3697,-6.5978,0;6.7515,-5.3217,0;8.3689,-6.4981,0;17.4896,-2.003,0;-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;9.8025,-8.7773,0;10.6112,-9.3655,0;9.9128,-9.4757,0;11.3097,-9.2552,0;11.8979,-8.4465,0;12.0081,-9.145,0;13.738,-4.8387,0;14.5467,-5.4269,0;19.4766,-1.5934,0;18.6679,-1.0052,0;4.84,-4.5496,0;5.4282,-3.7409,0;20.0648,-.7847,0;19.2561,-.1965,0;13.1498,-5.6474,0;13.9585,-6.2356,0;15.9088,-3.3263,0;16.7176,-3.9145,0;20.653,.024,0;19.8443,.6122,0;10.2804,-7.2701,0;9.6922,-8.0788,0;17.3058,-3.1058,0;16.497,-2.5176,0;11.7876,-7.748,0;-.433,1.25,0;.433,1.25,0;15.9281,-4.886,0;13.1691,-7.2071,0;.241,-4.2073,0;10.6271,-6.3685,0;
Duplicates	DB03245_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03245_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03245_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03245_t1.sdf