CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03117 (3400)

Formula C₂₅H₄₂N₇O₁₈P₃S

MW 853.62

InChIKey YLEVKEKTOJAHCY-RRWDZKFJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 96

Number_Heavy_Atoms 54

Number_Rings 3

Number_Bonds 98

Rotat_Bonds 31

Unbranched_Chain 5

Chiral_Centers 6

ONatoms 25

HB_Donor 10

HB_Acceptor 16

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 25

Lipinski_Violations 3

XLogP3 0

XLogP -3.13

logP 0.2218

PSA 438.59

MR 183.701

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -926.42776

PM7_Total_Energy_ev -10969.21057

PM7_Electronic_Energy_ev -131870.75187

PM7_Dipole_Debye 5.24612

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.942

PM7_LUMO_Energy_ev -1.499

PM7_COSMO_Area_square_ang 613.55

PM7_COSMO_Volue_cubic_ang 884.81

PM7_Electron_Affinity_ev 1.499

PM7_Ionization_Energy_ev 8.942

PM7_Energy_Gap_ev 7.443

PM7_Global_Hardness_ev 3.7215

PM7_Global_Softness_ev 0.2687088539567379

PM7_Chemical_Potential_ev -5.2205

PM7_Electronigativity_ev 5.2205

PM7_Back_Donation_Energy_ev -0.930375

PM7_Electrophilicity_ev 3.661644531774822

OPENEYE_Name (2~{R})-3-[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]ethylsulfanyl]-2-methyl-propanoic acid

SMILES c1nc2c(c(n1)N)ncn2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC(C)(C)C(C(=O)NCCC(=O)NCCSCC(C(=O)O)C)O)OP(=O)(O)O)O

Canonical_SMILES O=C(NCCSC[C@@H](C(=O)O)C)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/C25H42N7O18P3S/c1-13(24(37)38)9-54-7-6-27-15(33)4-5-28-22(36)19(35)25(2,3)10-47-53(44,45)50-52(42,43)46-8-14-18(49-51(39,40)41)17(34)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,34-35H,4-10H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/f/h27-28,37,39-40,42,44H,26H2

InChI_3D 1S/C25H42N7O18P3S/c1-13(24(37)38)9-54-7-6-27-15(33)4-5-28-22(36)19(35)25(2,3)10-47-53(44,45)50-52(42,43)46-8-14-18(49-51(39,40)41)17(34)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,34-35H,4-10H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13-,14+,17+,18+,19-,23+/m0/s1

AuxInfo 1/1/N:13,14,15,16,18,19,21,17,22,20,1,2,24,11,6,3,10,9,23,5,4,7,12,8,25,30,31,32,27,26,28,29,33,41,42,34,35,40,36,43,44,37,45,38,46,48,49,39,47,50,51,52,53,54/E:(2,3)(37,38)(39,40,41)(42,43)(44,45)/F:13,14,15,16,18,19,21,17,22,20,1,2,24,11,6,3,10,9,23,5,4,7,12,8,25,30,31,32,27,26,28,29,33,41,42,34,40,35,43,44,36,45,37,46,38,48,49,39,47,50,51,52,53,54/E:(2,3)(39,40)/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOOOOOOOOOOPPPSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;;;s9;s9;s10;;;;s6;s11;s16;;;s19;;s7;s8s13s22;s14s15s20s23;d1s4;s1d5;d2s3;s2s4s12;s5;s6s19;s7s18;d6;d7;d8;;;;s11s12;s8;s10;s23;;;;;s9;s17;s20;;d36s43s44s47;d37s45s48s50;d38s46s49s50;s21s22;s1;s2;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s30;s30;s31;s32;s40;s41;s42;s43;s44;s45;s46;/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;19.0337,1.8201,0;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;18.8132,3.217,0;9.7658,-6.2775,0;11.1627,-6.057,0;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;17.6368,1.5995,0;10.9422,-4.6601,0;18.225,2.4083,0;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;19.9474,2.2263,0;2.0605,-7.5488,0;6.1633,-6.1304,0;8.5161,-2.8955,0;3.0528,-2.3694,0;18.9286,.8256,0;.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;19.2175,2.9229,0;18.4088,3.5111,0;19.1073,3.6213,0;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;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;17.2324,1.8936,0;18.0411,1.3054,0;11.3466,-4.9542,0;17.8206,2.7024,0;-.433,1.25,0;.433,1.25,0;15.4871,-2.0922,0;12.728,-4.4133,0;19.333,.5315,0;.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 DB03117

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03117.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03117.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03117.sdf

Formula	C₂₅H₄₂N₇O₁₈P₃S
MW	853.62
InChIKey	YLEVKEKTOJAHCY-RRWDZKFJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	96
Number_Heavy_Atoms	54
Number_Rings	3
Number_Bonds	98
Rotat_Bonds	31
Unbranched_Chain	5
Chiral_Centers	6
ONatoms	25
HB_Donor	10
HB_Acceptor	16
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	25
Lipinski_Violations	3
XLogP3	0
XLogP	-3.13
logP	0.2218
PSA	438.59
MR	183.701
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-926.42776
PM7_Total_Energy_ev	-10969.21057
PM7_Electronic_Energy_ev	-131870.75187
PM7_Dipole_Debye	5.24612
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.942
PM7_LUMO_Energy_ev	-1.499
PM7_COSMO_Area_square_ang	613.55
PM7_COSMO_Volue_cubic_ang	884.81
PM7_Electron_Affinity_ev	1.499
PM7_Ionization_Energy_ev	8.942
PM7_Energy_Gap_ev	7.443
PM7_Global_Hardness_ev	3.7215
PM7_Global_Softness_ev	0.2687088539567379
PM7_Chemical_Potential_ev	-5.2205
PM7_Electronigativity_ev	5.2205
PM7_Back_Donation_Energy_ev	-0.930375
PM7_Electrophilicity_ev	3.661644531774822
OPENEYE_Name	(2~{R})-3-[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]ethylsulfanyl]-2-methyl-propanoic acid
SMILES	c1nc2c(c(n1)N)ncn2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC(C)(C)C(C(=O)NCCC(=O)NCCSCC(C(=O)O)C)O)OP(=O)(O)O)O
Canonical_SMILES	O=C(NCCSC[C@@H](C(=O)O)C)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/C25H42N7O18P3S/c1-13(24(37)38)9-54-7-6-27-15(33)4-5-28-22(36)19(35)25(2,3)10-47-53(44,45)50-52(42,43)46-8-14-18(49-51(39,40)41)17(34)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,34-35H,4-10H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/f/h27-28,37,39-40,42,44H,26H2
InChI_3D	1S/C25H42N7O18P3S/c1-13(24(37)38)9-54-7-6-27-15(33)4-5-28-22(36)19(35)25(2,3)10-47-53(44,45)50-52(42,43)46-8-14-18(49-51(39,40)41)17(34)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,34-35H,4-10H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13-,14+,17+,18+,19-,23+/m0/s1
AuxInfo	1/1/N:13,14,15,16,18,19,21,17,22,20,1,2,24,11,6,3,10,9,23,5,4,7,12,8,25,30,31,32,27,26,28,29,33,41,42,34,35,40,36,43,44,37,45,38,46,48,49,39,47,50,51,52,53,54/E:(2,3)(37,38)(39,40,41)(42,43)(44,45)/F:13,14,15,16,18,19,21,17,22,20,1,2,24,11,6,3,10,9,23,5,4,7,12,8,25,30,31,32,27,26,28,29,33,41,42,34,40,35,43,44,36,45,37,46,38,48,49,39,47,50,51,52,53,54/E:(2,3)(39,40)/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOOOOOOOOOOPPPSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;;;s9;s9;s10;;;;s6;s11;s16;;;s19;;s7;s8s13s22;s14s15s20s23;d1s4;s1d5;d2s3;s2s4s12;s5;s6s19;s7s18;d6;d7;d8;;;;s11s12;s8;s10;s23;;;;;s9;s17;s20;;d36s43s44s47;d37s45s48s50;d38s46s49s50;s21s22;s1;s2;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s30;s30;s31;s32;s40;s41;s42;s43;s44;s45;s46;/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;19.0337,1.8201,0;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;18.8132,3.217,0;9.7658,-6.2775,0;11.1627,-6.057,0;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;17.6368,1.5995,0;10.9422,-4.6601,0;18.225,2.4083,0;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;19.9474,2.2263,0;2.0605,-7.5488,0;6.1633,-6.1304,0;8.5161,-2.8955,0;3.0528,-2.3694,0;18.9286,.8256,0;.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;19.2175,2.9229,0;18.4088,3.5111,0;19.1073,3.6213,0;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;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;17.2324,1.8936,0;18.0411,1.3054,0;11.3466,-4.9542,0;17.8206,2.7024,0;-.433,1.25,0;.433,1.25,0;15.4871,-2.0922,0;12.728,-4.4133,0;19.333,.5315,0;.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	DB03117
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03117.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03117.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03117.sdf