CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01969 (2214)

Formula C₂₄H₃₇F₃N₇O₁₇P₃S

MW 877.57

InChIKey XDIQTPZOIIYCTR-LKBYPAJZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 92

Number_Heavy_Atoms 55

Number_Rings 3

Number_Bonds 94

Rotat_Bonds 29

Unbranched_Chain 5

Chiral_Centers 5

ONatoms 24

HB_Donor 9

HB_Acceptor 15

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 24

Lipinski_Violations 3

XLogP3 0

XLogP -2.17

logP 0.6325

PSA 418.36

MR 177.513

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1003.72216

PM7_Total_Energy_ev -11879.83032

PM7_Electronic_Energy_ev -140538.38076

PM7_Dipole_Debye 2.83728

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.006

PM7_LUMO_Energy_ev -2.147

PM7_COSMO_Area_square_ang 593.07

PM7_COSMO_Volue_cubic_ang 903.21

PM7_Electron_Affinity_ev 2.147

PM7_Ionization_Energy_ev 9.006

PM7_Energy_Gap_ev 6.859

PM7_Global_Hardness_ev 3.4295

PM7_Global_Softness_ev 0.291587694999271

PM7_Chemical_Potential_ev -5.5765

PM7_Electronigativity_ev 5.5765

PM7_Back_Donation_Energy_ev -0.857375

PM7_Electrophilicity_ev 4.533802631578947

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-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3,3,3-trifluoro-2-oxo-propyl)sulfanylethylamino]propyl]amino]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)NCCSCC(=O)C(F)(F)F)O)OP(=O)(O)O)O

Canonical_SMILES O=C(NCCSCC(=O)C(F)(F)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/C24H37F3N7O17P3S/c1-23(2,18(38)21(39)30-4-3-14(36)29-5-6-55-8-13(35)24(25,26)27)9-48-54(45,46)51-53(43,44)47-7-12-17(50-52(40,41)42)16(37)22(49-12)34-11-33-15-19(28)31-10-32-20(15)34/h10-12,16-18,22,37-38H,3-9H2,1-2H3,(H,29,36)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/f/h29-30,40-41,43,45H,28H2

InChI_3D 1S/C24H37F3N7O17P3S/c1-23(2,18(38)21(39)30-4-3-14(36)29-5-6-55-8-13(35)24(25,26)27)9-48-54(45,46)51-53(43,44)47-7-12-17(50-52(40,41)42)16(37)22(49-12)34-11-33-15-19(28)31-10-32-20(15)34/h10-12,16-18,22,37-38H,3-9H2,1-2H3,(H,29,36)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/t12-,16-,17-,18+,22-/m1/s1

AuxInfo 1/1/N:13,14,16,18,19,21,17,15,20,1,2,11,6,7,3,10,9,22,5,4,8,12,24,23,49,50,51,29,30,31,26,25,27,28,32,33,39,40,34,35,41,42,36,43,37,44,46,47,38,45,48,52,53,54,55/E:(1,2)(25,26,27)(40,41,42)(43,44)(45,46)/F:13,14,16,18,19,21,17,15,20,1,2,11,6,7,3,10,9,22,5,4,8,12,24,23,49,50,51,29,30,31,26,25,27,28,32,33,39,40,34,41,42,35,43,36,44,37,46,47,38,45,48,52,53,54,55/E:(1,2)(25,26,27)(40,41)/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOOOOOOOOOFFFPPPSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;;;s9;s9;s10;;;s6;s7;s11;s16;;;s19;s8;s6;s13s14s20s22;d1s4;s1d5;d2s3;s2s4s12;s5;s7s19;s8s18;d6;d7;d8;;;;s11s12;s10;s22;;;;;s9;s17;s20;;s23;s23;s23;d35s41s42s45;d36s43s46s48;d37s44s47s48;s15s21;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;s29;s29;s30;s31;s39;s40;s41;s42;s43;s44;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;18.225,2.4083,0;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;17.6368,1.5995,0;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;19.2194,2.3032,0;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;17.8187,3.322,0;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;2.679,-5.6469,0;5.9428,-4.7335,0;8.7366,-4.2924,0;7.3397,-4.5129,0;19.1144,1.3087,0;19.3245,3.2977,0;20.2139,2.1982,0;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;17.2324,1.8936,0;18.0411,1.3054,0;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;

Duplicates DB01969

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01969.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01969.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01969.sdf

Formula	C₂₄H₃₇F₃N₇O₁₇P₃S
MW	877.57
InChIKey	XDIQTPZOIIYCTR-LKBYPAJZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	92
Number_Heavy_Atoms	55
Number_Rings	3
Number_Bonds	94
Rotat_Bonds	29
Unbranched_Chain	5
Chiral_Centers	5
ONatoms	24
HB_Donor	9
HB_Acceptor	15
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	24
Lipinski_Violations	3
XLogP3	0
XLogP	-2.17
logP	0.6325
PSA	418.36
MR	177.513
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1003.72216
PM7_Total_Energy_ev	-11879.83032
PM7_Electronic_Energy_ev	-140538.38076
PM7_Dipole_Debye	2.83728
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.006
PM7_LUMO_Energy_ev	-2.147
PM7_COSMO_Area_square_ang	593.07
PM7_COSMO_Volue_cubic_ang	903.21
PM7_Electron_Affinity_ev	2.147
PM7_Ionization_Energy_ev	9.006
PM7_Energy_Gap_ev	6.859
PM7_Global_Hardness_ev	3.4295
PM7_Global_Softness_ev	0.291587694999271
PM7_Chemical_Potential_ev	-5.5765
PM7_Electronigativity_ev	5.5765
PM7_Back_Donation_Energy_ev	-0.857375
PM7_Electrophilicity_ev	4.533802631578947
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-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3,3,3-trifluoro-2-oxo-propyl)sulfanylethylamino]propyl]amino]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)NCCSCC(=O)C(F)(F)F)O)OP(=O)(O)O)O
Canonical_SMILES	O=C(NCCSCC(=O)C(F)(F)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/C24H37F3N7O17P3S/c1-23(2,18(38)21(39)30-4-3-14(36)29-5-6-55-8-13(35)24(25,26)27)9-48-54(45,46)51-53(43,44)47-7-12-17(50-52(40,41)42)16(37)22(49-12)34-11-33-15-19(28)31-10-32-20(15)34/h10-12,16-18,22,37-38H,3-9H2,1-2H3,(H,29,36)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/f/h29-30,40-41,43,45H,28H2
InChI_3D	1S/C24H37F3N7O17P3S/c1-23(2,18(38)21(39)30-4-3-14(36)29-5-6-55-8-13(35)24(25,26)27)9-48-54(45,46)51-53(43,44)47-7-12-17(50-52(40,41)42)16(37)22(49-12)34-11-33-15-19(28)31-10-32-20(15)34/h10-12,16-18,22,37-38H,3-9H2,1-2H3,(H,29,36)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/t12-,16-,17-,18+,22-/m1/s1
AuxInfo	1/1/N:13,14,16,18,19,21,17,15,20,1,2,11,6,7,3,10,9,22,5,4,8,12,24,23,49,50,51,29,30,31,26,25,27,28,32,33,39,40,34,35,41,42,36,43,37,44,46,47,38,45,48,52,53,54,55/E:(1,2)(25,26,27)(40,41,42)(43,44)(45,46)/F:13,14,16,18,19,21,17,15,20,1,2,11,6,7,3,10,9,22,5,4,8,12,24,23,49,50,51,29,30,31,26,25,27,28,32,33,39,40,34,41,42,35,43,36,44,37,46,47,38,45,48,52,53,54,55/E:(1,2)(25,26,27)(40,41)/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOOOOOOOOOFFFPPPSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;;;s9;s9;s10;;;s6;s7;s11;s16;;;s19;s8;s6;s13s14s20s22;d1s4;s1d5;d2s3;s2s4s12;s5;s7s19;s8s18;d6;d7;d8;;;;s11s12;s10;s22;;;;;s9;s17;s20;;s23;s23;s23;d35s41s42s45;d36s43s46s48;d37s44s47s48;s15s21;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;s29;s29;s30;s31;s39;s40;s41;s42;s43;s44;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;18.225,2.4083,0;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;17.6368,1.5995,0;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;19.2194,2.3032,0;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;17.8187,3.322,0;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;2.679,-5.6469,0;5.9428,-4.7335,0;8.7366,-4.2924,0;7.3397,-4.5129,0;19.1144,1.3087,0;19.3245,3.2977,0;20.2139,2.1982,0;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;17.2324,1.8936,0;18.0411,1.3054,0;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;
Duplicates	DB01969
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01969.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01969.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01969.sdf