CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03182 (3453)

Formula C₂₃H₃₇FN₇O₁₈P₃

MW 811.5

InChIKey JYRBBNPCUSRRNJ-FIOYZNKRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 52

Number_Rings 3

Number_Bonds 91

Rotat_Bonds 29

Unbranched_Chain 3

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 -3.12

logP -0.4193

PSA 413.29

MR 166.547

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -966.33188

PM7_Total_Energy_ev -10944.98863

PM7_Electronic_Energy_ev -126515.00315

PM7_Dipole_Debye 5.82742

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.069

PM7_LUMO_Energy_ev -1.508

PM7_COSMO_Area_square_ang 558.49

PM7_COSMO_Volue_cubic_ang 840.84

PM7_Electron_Affinity_ev 1.508

PM7_Ionization_Energy_ev 9.069

PM7_Energy_Gap_ev 7.561

PM7_Global_Hardness_ev 3.7805

PM7_Global_Softness_ev 0.264515275757175

PM7_Chemical_Potential_ev -5.2885

PM7_Electronigativity_ev 5.2885

PM7_Back_Donation_Energy_ev -0.945125

PM7_Electrophilicity_ev 3.699012333024732

OPENEYE_Name (2~{R})-4-[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]-2-fluoro-butanoic acid

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

Canonical_SMILES O=C(NCC[C@H](C(=O)O)F)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/C23H37FN7O18P3/c1-23(2,17(34)20(35)27-6-4-13(32)26-5-3-11(24)22(36)37)8-46-52(43,44)49-51(41,42)45-7-12-16(48-50(38,39)40)15(33)21(47-12)31-10-30-14-18(25)28-9-29-19(14)31/h9-12,15-17,21,33-34H,3-8H2,1-2H3,(H,26,32)(H,27,35)(H,36,37)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/f/h26-27,36,38-39,41,43H,25H2

InChI_3D 1S/C23H37FN7O18P3/c1-23(2,17(34)20(35)27-6-4-13(32)26-5-3-11(24)22(36)37)8-46-52(43,44)49-51(41,42)45-7-12-16(48-50(38,39)40)15(33)21(47-12)31-10-30-14-18(25)28-9-29-19(14)31/h9-12,15-17,21,33-34H,3-8H2,1-2H3,(H,26,32)(H,27,35)(H,36,37)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/t11-,12-,15-,16-,17+,21-/m1/s1

AuxInfo 1/1/N:13,14,17,15,19,18,16,20,1,2,22,11,6,3,10,9,21,5,4,7,12,8,23,49,28,29,30,25,24,26,27,31,39,40,32,33,38,34,41,42,35,43,36,44,46,47,37,45,48,50,51,52/E:(1,2)(36,37)(38,39,40)(41,42)(43,44)/F:13,14,17,15,19,18,16,20,1,2,22,11,6,3,10,9,21,5,4,7,12,8,23,49,28,29,30,25,24,26,27,31,39,40,32,38,33,41,42,34,43,35,44,36,46,47,37,45,48,50,51,52/E:(1,2)(38,39)/rA:89cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOOOOOOOOOOFPPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;;;s9;s9;s10;;;s6;s11;;s15;s17;;s7;s8s17;s13s14s20s21;d1s4;s1d5;d2s3;s2s4s12;s5;s6s19;s7s18;d6;d7;d8;;;;s11s12;s8;s10;s21;;;;;s9;s16;s20;;s22;d34s41s42s45;d35s43s46s48;d36s44s47s48;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;s22;s28;s28;s29;s30;s38;s39;s40;s41;s42;s43;s44;/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;17.6368,1.5995,0;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;16.4604,-.0179,0;13.1131,-3.1477,0;15.8722,-.8266,0;9.5453,-4.8806,0;10.9422,-4.6601,0;17.0486,.7908,0;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;17.2305,2.5133,0;2.0605,-7.5488,0;6.1633,-6.1304,0;8.5161,-2.8955,0;3.0528,-2.3694,0;18.6312,1.4945,0;.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;16.2398,1.379,0;2.3697,-6.5978,0;6.7515,-5.3217,0;7.9279,-3.7042,0;-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;16.8647,-.312,0;16.056,.2762,0;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;11.3466,-4.9542,0;17.4529,.4967,0;-.433,1.25,0;.433,1.25,0;15.4871,-2.0922,0;12.728,-4.4133,0;18.9253,1.8989,0;.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 DB03182

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03182.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03182.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03182.sdf

Formula	C₂₃H₃₇FN₇O₁₈P₃
MW	811.5
InChIKey	JYRBBNPCUSRRNJ-FIOYZNKRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	52
Number_Rings	3
Number_Bonds	91
Rotat_Bonds	29
Unbranched_Chain	3
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	-3.12
logP	-0.4193
PSA	413.29
MR	166.547
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-966.33188
PM7_Total_Energy_ev	-10944.98863
PM7_Electronic_Energy_ev	-126515.00315
PM7_Dipole_Debye	5.82742
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.069
PM7_LUMO_Energy_ev	-1.508
PM7_COSMO_Area_square_ang	558.49
PM7_COSMO_Volue_cubic_ang	840.84
PM7_Electron_Affinity_ev	1.508
PM7_Ionization_Energy_ev	9.069
PM7_Energy_Gap_ev	7.561
PM7_Global_Hardness_ev	3.7805
PM7_Global_Softness_ev	0.264515275757175
PM7_Chemical_Potential_ev	-5.2885
PM7_Electronigativity_ev	5.2885
PM7_Back_Donation_Energy_ev	-0.945125
PM7_Electrophilicity_ev	3.699012333024732
OPENEYE_Name	(2~{R})-4-[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]-2-fluoro-butanoic acid
SMILES	c1nc2c(c(n1)N)ncn2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC(C)(C)C(C(=O)NCCC(=O)NCCC(C(=O)O)F)O)OP(=O)(O)O)O
Canonical_SMILES	O=C(NCC[C@H](C(=O)O)F)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/C23H37FN7O18P3/c1-23(2,17(34)20(35)27-6-4-13(32)26-5-3-11(24)22(36)37)8-46-52(43,44)49-51(41,42)45-7-12-16(48-50(38,39)40)15(33)21(47-12)31-10-30-14-18(25)28-9-29-19(14)31/h9-12,15-17,21,33-34H,3-8H2,1-2H3,(H,26,32)(H,27,35)(H,36,37)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/f/h26-27,36,38-39,41,43H,25H2
InChI_3D	1S/C23H37FN7O18P3/c1-23(2,17(34)20(35)27-6-4-13(32)26-5-3-11(24)22(36)37)8-46-52(43,44)49-51(41,42)45-7-12-16(48-50(38,39)40)15(33)21(47-12)31-10-30-14-18(25)28-9-29-19(14)31/h9-12,15-17,21,33-34H,3-8H2,1-2H3,(H,26,32)(H,27,35)(H,36,37)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/t11-,12-,15-,16-,17+,21-/m1/s1
AuxInfo	1/1/N:13,14,17,15,19,18,16,20,1,2,22,11,6,3,10,9,21,5,4,7,12,8,23,49,28,29,30,25,24,26,27,31,39,40,32,33,38,34,41,42,35,43,36,44,46,47,37,45,48,50,51,52/E:(1,2)(36,37)(38,39,40)(41,42)(43,44)/F:13,14,17,15,19,18,16,20,1,2,22,11,6,3,10,9,21,5,4,7,12,8,23,49,28,29,30,25,24,26,27,31,39,40,32,38,33,41,42,34,43,35,44,36,46,47,37,45,48,50,51,52/E:(1,2)(38,39)/rA:89cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOOOOOOOOOOFPPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;;;s9;s9;s10;;;s6;s11;;s15;s17;;s7;s8s17;s13s14s20s21;d1s4;s1d5;d2s3;s2s4s12;s5;s6s19;s7s18;d6;d7;d8;;;;s11s12;s8;s10;s21;;;;;s9;s16;s20;;s22;d34s41s42s45;d35s43s46s48;d36s44s47s48;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;s22;s28;s28;s29;s30;s38;s39;s40;s41;s42;s43;s44;/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;17.6368,1.5995,0;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;16.4604,-.0179,0;13.1131,-3.1477,0;15.8722,-.8266,0;9.5453,-4.8806,0;10.9422,-4.6601,0;17.0486,.7908,0;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;17.2305,2.5133,0;2.0605,-7.5488,0;6.1633,-6.1304,0;8.5161,-2.8955,0;3.0528,-2.3694,0;18.6312,1.4945,0;.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;16.2398,1.379,0;2.3697,-6.5978,0;6.7515,-5.3217,0;7.9279,-3.7042,0;-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;16.8647,-.312,0;16.056,.2762,0;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;11.3466,-4.9542,0;17.4529,.4967,0;-.433,1.25,0;.433,1.25,0;15.4871,-2.0922,0;12.728,-4.4133,0;18.9253,1.8989,0;.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	DB03182
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03182.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03182.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03182.sdf