CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01846 (2084)

Formula C₂₁H₃₆N₇O₁₇P₃S

MW 783.53

InChIKey HWMGJMKHOJKGLQ-LNUNNJHQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 49

Number_Rings 3

Number_Bonds 87

Rotat_Bonds 28

Unbranched_Chain 5

Chiral_Centers 5

ONatoms 24

HB_Donor 10

HB_Acceptor 15

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 24

Lipinski_Violations 3

XLogP3 0

XLogP -3

logP -0.0259

PSA 421.52

MR 164.273

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -855.84244

PM7_Total_Energy_ev -10100.44016

PM7_Electronic_Energy_ev -111575.17453

PM7_Dipole_Debye 8.68665

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.341

PM7_LUMO_Energy_ev -2.306

PM7_COSMO_Area_square_ang 571.29

PM7_COSMO_Volue_cubic_ang 816.06

PM7_Electron_Affinity_ev 2.306

PM7_Ionization_Energy_ev 8.341

PM7_Energy_Gap_ev 6.035

PM7_Global_Hardness_ev 3.0175

PM7_Global_Softness_ev 0.33140016570008285

PM7_Chemical_Potential_ev -5.3235

PM7_Electronigativity_ev 5.3235

PM7_Back_Donation_Energy_ev -0.754375

PM7_Electrophilicity_ev 4.695882725766363

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-hydroxysulfanylethylamino)-3-oxo-propyl]amino]-2,2-dimethyl-4-oxo-butyl] hydrogen phosphate

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

Canonical_SMILES OSCCNC(=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/C21H36N7O17P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-49-40)8-42-48(38,39)45-47(36,37)41-7-11-15(44-46(33,34)35)14(30)20(43-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,40H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/f/h23-24,33-34,36,38H,22H2

InChI_3D 1S/C21H36N7O17P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-49-40)8-42-48(38,39)45-47(36,37)41-7-11-15(44-46(33,34)35)14(30)20(43-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,40H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1

AuxInfo 1/1/N:12,13,14,16,17,19,15,18,1,2,10,6,3,9,8,20,5,4,7,11,21,26,27,28,23,22,24,25,29,35,36,30,31,37,38,32,39,33,40,41,43,44,34,42,45,46,47,48,49/E:(1,2)(33,34,35)(36,37)(38,39)/F:12,13,14,16,17,19,15,18,1,2,10,6,3,9,8,20,5,4,7,11,21,26,27,28,23,22,24,25,29,35,36,30,37,38,31,39,32,40,33,41,43,44,34,42,45,46,47,48,49/E:(1,2)(33,34)/rA:85cCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOOOOOOOOOPPPSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;;s8;s8;s9;;;s6;s10;s14;;;s17;s7;s12s13s18s20;d1s4;s1d5;d2s3;s2s4s11;s5;s6s17;s7s16;d6;d7;;;;s10s11;s9;s20;;;;;;s8;s15;s18;;d31s37s38s42;d32s39s43s45;d33s40s44s45;s19s41;s1;s2;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s26;s26;s27;s28;s35;s36;s37;s38;s39;s40;s41;/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;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;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;.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;16.6423,1.7046,0;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;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;.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;16.9364,2.1089,0;

Duplicates DB01846

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01846.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01846.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01846.sdf

Formula	C₂₁H₃₆N₇O₁₇P₃S
MW	783.53
InChIKey	HWMGJMKHOJKGLQ-LNUNNJHQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	49
Number_Rings	3
Number_Bonds	87
Rotat_Bonds	28
Unbranched_Chain	5
Chiral_Centers	5
ONatoms	24
HB_Donor	10
HB_Acceptor	15
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	24
Lipinski_Violations	3
XLogP3	0
XLogP	-3
logP	-0.0259
PSA	421.52
MR	164.273
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-855.84244
PM7_Total_Energy_ev	-10100.44016
PM7_Electronic_Energy_ev	-111575.17453
PM7_Dipole_Debye	8.68665
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.341
PM7_LUMO_Energy_ev	-2.306
PM7_COSMO_Area_square_ang	571.29
PM7_COSMO_Volue_cubic_ang	816.06
PM7_Electron_Affinity_ev	2.306
PM7_Ionization_Energy_ev	8.341
PM7_Energy_Gap_ev	6.035
PM7_Global_Hardness_ev	3.0175
PM7_Global_Softness_ev	0.33140016570008285
PM7_Chemical_Potential_ev	-5.3235
PM7_Electronigativity_ev	5.3235
PM7_Back_Donation_Energy_ev	-0.754375
PM7_Electrophilicity_ev	4.695882725766363
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-hydroxysulfanylethylamino)-3-oxo-propyl]amino]-2,2-dimethyl-4-oxo-butyl] hydrogen phosphate
SMILES	c1nc2c(c(n1)N)ncn2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC(C)(C)C(C(=O)NCCC(=O)NCCSO)O)OP(=O)(O)O)O
Canonical_SMILES	OSCCNC(=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/C21H36N7O17P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-49-40)8-42-48(38,39)45-47(36,37)41-7-11-15(44-46(33,34)35)14(30)20(43-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,40H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/f/h23-24,33-34,36,38H,22H2
InChI_3D	1S/C21H36N7O17P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-49-40)8-42-48(38,39)45-47(36,37)41-7-11-15(44-46(33,34)35)14(30)20(43-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,40H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1
AuxInfo	1/1/N:12,13,14,16,17,19,15,18,1,2,10,6,3,9,8,20,5,4,7,11,21,26,27,28,23,22,24,25,29,35,36,30,31,37,38,32,39,33,40,41,43,44,34,42,45,46,47,48,49/E:(1,2)(33,34,35)(36,37)(38,39)/F:12,13,14,16,17,19,15,18,1,2,10,6,3,9,8,20,5,4,7,11,21,26,27,28,23,22,24,25,29,35,36,30,37,38,31,39,32,40,33,41,43,44,34,42,45,46,47,48,49/E:(1,2)(33,34)/rA:85cCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOOOOOOOOOPPPSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;;s8;s8;s9;;;s6;s10;s14;;;s17;s7;s12s13s18s20;d1s4;s1d5;d2s3;s2s4s11;s5;s6s17;s7s16;d6;d7;;;;s10s11;s9;s20;;;;;;s8;s15;s18;;d31s37s38s42;d32s39s43s45;d33s40s44s45;s19s41;s1;s2;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s26;s26;s27;s28;s35;s36;s37;s38;s39;s40;s41;/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;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;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;.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;16.6423,1.7046,0;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;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;.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;16.9364,2.1089,0;
Duplicates	DB01846
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01846.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01846.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01846.sdf