CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03613 (3895)

Formula C₂₉H₄₂N₇O₁₈P₃S

MW 901.67

InChIKey ZQLMPRRTUJBILA-WGEVABFKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 100

Number_Heavy_Atoms 58

Number_Rings 4

Number_Bonds 103

Rotat_Bonds 31

Unbranched_Chain 5

Chiral_Centers 5

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 -2.1

logP 1.0896

PSA 438.59

MR 199.247

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -881.39159

PM7_Total_Energy_ev -11459.4487

PM7_Electronic_Energy_ev -141567.63971

PM7_Dipole_Debye 10.17577

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.737

PM7_LUMO_Energy_ev -1.399

PM7_COSMO_Area_square_ang 641.52

PM7_COSMO_Volue_cubic_ang 948.53

PM7_Electron_Affinity_ev 1.399

PM7_Ionization_Energy_ev 8.737

PM7_Energy_Gap_ev 7.338

PM7_Global_Hardness_ev 3.669

PM7_Global_Softness_ev 0.2725538293813028

PM7_Chemical_Potential_ev -5.068

PM7_Electronigativity_ev 5.068

PM7_Back_Donation_Energy_ev -0.91725

PM7_Electrophilicity_ev 3.5002213137094578

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-[2-(4-hydroxyphenyl)-2-oxo-ethyl]sulfanylethylamino]-3-oxo-propyl]amino]-2,2-dimethyl-4-oxo-butyl] hydrogen phosphate

SMILES c1cc(ccc1C(=O)CSCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)OP(=O)(O)O)O)O

Canonical_SMILES O=C(NCCSCC(=O)c1ccc(cc1)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/C29H42N7O18P3S/c1-29(2,24(41)27(42)32-8-7-20(39)31-9-10-58-12-18(38)16-3-5-17(37)6-4-16)13-51-57(48,49)54-56(46,47)50-11-19-23(53-55(43,44)45)22(40)28(52-19)36-15-35-21-25(30)33-14-34-26(21)36/h3-6,14-15,19,22-24,28,37,40-41H,7-13H2,1-2H3,(H,31,39)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/f/h31-32,43-44,46,48H,30H2

InChI_3D 1S/C29H42N7O18P3S/c1-29(2,24(41)27(42)32-8-7-20(39)31-9-10-58-12-18(38)16-3-5-17(37)6-4-16)13-51-57(48,49)54-56(46,47)50-11-19-23(53-55(43,44)45)22(40)28(52-19)36-15-35-21-25(30)33-14-34-26(21)36/h3-6,14-15,19,22-24,28,37,40-41H,7-13H2,1-2H3,(H,31,39)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t19-,22-,23-,24+,28-/m1/s1

AuxInfo 1/1/N:19,20,1,2,3,4,22,24,25,27,23,21,26,5,6,7,9,12,17,13,8,16,15,28,11,10,14,18,29,34,35,36,31,30,32,33,44,37,38,45,46,39,40,47,48,41,49,42,50,52,53,43,51,54,55,56,57,58/E:(1,2)(3,4)(5,6)(43,44,45)(46,47)(48,49)/F:19,20,1,2,3,4,22,24,25,27,23,21,26,5,6,7,9,12,17,13,8,16,15,28,11,10,14,18,29,34,35,36,31,30,32,33,44,37,38,45,46,39,47,48,40,49,41,50,42,52,53,43,51,54,55,56,57,58/E:(1,2)(3,4)(5,6)(43,44)/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOOOOOOOOOOPPPSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;s3d4;d8;s8;s7;;;;s15;s15;s16;;;s12;s13;s17;s22;;;s25;s14;s19s20s26s28;d5s10;s5d11;d6s8;s6s10s18;s11;s13s25;s14s24;d12;d13;d14;;;;s17s18;s9;s16;s28;;;;;s15;s23;s26;;d40s47s48s51;d41s49s52s54;d42s50s53s54;s21s27;s1;s2;s3;s4;s5;s6;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s34;s34;s35;s36;s44;s45;s46;s47;s48;s49;s50;/rC:18.4093,4.129,0;16.8239,3.4242,0;18.0009,5.0475,0;16.4155,4.3427,0;-.868,-1.5137,0;2.4178,-1.0115,0;17.8187,3.322,0;.868,-.5079,0;17.0019,5.159,0;.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;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;19.2194,2.3032,0;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;16.5957,6.0728,0;.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;18.9064,4.0758,0;16.5304,3.0194,0;18.2962,5.451,0;15.9181,4.3937,0;-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;16.8898,6.4771,0;.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 DB03613

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03613.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03613.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03613.sdf

Formula	C₂₉H₄₂N₇O₁₈P₃S
MW	901.67
InChIKey	ZQLMPRRTUJBILA-WGEVABFKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	100
Number_Heavy_Atoms	58
Number_Rings	4
Number_Bonds	103
Rotat_Bonds	31
Unbranched_Chain	5
Chiral_Centers	5
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	-2.1
logP	1.0896
PSA	438.59
MR	199.247
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-881.39159
PM7_Total_Energy_ev	-11459.4487
PM7_Electronic_Energy_ev	-141567.63971
PM7_Dipole_Debye	10.17577
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.737
PM7_LUMO_Energy_ev	-1.399
PM7_COSMO_Area_square_ang	641.52
PM7_COSMO_Volue_cubic_ang	948.53
PM7_Electron_Affinity_ev	1.399
PM7_Ionization_Energy_ev	8.737
PM7_Energy_Gap_ev	7.338
PM7_Global_Hardness_ev	3.669
PM7_Global_Softness_ev	0.2725538293813028
PM7_Chemical_Potential_ev	-5.068
PM7_Electronigativity_ev	5.068
PM7_Back_Donation_Energy_ev	-0.91725
PM7_Electrophilicity_ev	3.5002213137094578
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-[2-(4-hydroxyphenyl)-2-oxo-ethyl]sulfanylethylamino]-3-oxo-propyl]amino]-2,2-dimethyl-4-oxo-butyl] hydrogen phosphate
SMILES	c1cc(ccc1C(=O)CSCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)OP(=O)(O)O)O)O
Canonical_SMILES	O=C(NCCSCC(=O)c1ccc(cc1)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/C29H42N7O18P3S/c1-29(2,24(41)27(42)32-8-7-20(39)31-9-10-58-12-18(38)16-3-5-17(37)6-4-16)13-51-57(48,49)54-56(46,47)50-11-19-23(53-55(43,44)45)22(40)28(52-19)36-15-35-21-25(30)33-14-34-26(21)36/h3-6,14-15,19,22-24,28,37,40-41H,7-13H2,1-2H3,(H,31,39)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/f/h31-32,43-44,46,48H,30H2
InChI_3D	1S/C29H42N7O18P3S/c1-29(2,24(41)27(42)32-8-7-20(39)31-9-10-58-12-18(38)16-3-5-17(37)6-4-16)13-51-57(48,49)54-56(46,47)50-11-19-23(53-55(43,44)45)22(40)28(52-19)36-15-35-21-25(30)33-14-34-26(21)36/h3-6,14-15,19,22-24,28,37,40-41H,7-13H2,1-2H3,(H,31,39)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t19-,22-,23-,24+,28-/m1/s1
AuxInfo	1/1/N:19,20,1,2,3,4,22,24,25,27,23,21,26,5,6,7,9,12,17,13,8,16,15,28,11,10,14,18,29,34,35,36,31,30,32,33,44,37,38,45,46,39,40,47,48,41,49,42,50,52,53,43,51,54,55,56,57,58/E:(1,2)(3,4)(5,6)(43,44,45)(46,47)(48,49)/F:19,20,1,2,3,4,22,24,25,27,23,21,26,5,6,7,9,12,17,13,8,16,15,28,11,10,14,18,29,34,35,36,31,30,32,33,44,37,38,45,46,39,47,48,40,49,41,50,42,52,53,43,51,54,55,56,57,58/E:(1,2)(3,4)(5,6)(43,44)/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOOOOOOOOOOPPPSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;s3d4;d8;s8;s7;;;;s15;s15;s16;;;s12;s13;s17;s22;;;s25;s14;s19s20s26s28;d5s10;s5d11;d6s8;s6s10s18;s11;s13s25;s14s24;d12;d13;d14;;;;s17s18;s9;s16;s28;;;;;s15;s23;s26;;d40s47s48s51;d41s49s52s54;d42s50s53s54;s21s27;s1;s2;s3;s4;s5;s6;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s34;s34;s35;s36;s44;s45;s46;s47;s48;s49;s50;/rC:18.4093,4.129,0;16.8239,3.4242,0;18.0009,5.0475,0;16.4155,4.3427,0;-.868,-1.5137,0;2.4178,-1.0115,0;17.8187,3.322,0;.868,-.5079,0;17.0019,5.159,0;.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;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;19.2194,2.3032,0;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;16.5957,6.0728,0;.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;18.9064,4.0758,0;16.5304,3.0194,0;18.2962,5.451,0;15.9181,4.3937,0;-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;16.8898,6.4771,0;.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	DB03613
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03613.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03613.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03613.sdf