CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01719 (1950)

Formula C₃₀H₅₂O₂₃S₃

MW 876.91

InChIKey HQMKYAZGNUQLJB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 108

Number_Heavy_Atoms 56

Number_Rings 5

Number_Bonds 112

Rotat_Bonds 30

Unbranched_Chain 2

Chiral_Centers 25

ONatoms 23

HB_Donor 16

HB_Acceptor 16

OpenEye_HB_Donors 17

OpenEye_HB_Acceptors 23

Lipinski_HB_Donors 16

Lipinski_HB_Acceptors 23

Lipinski_Violations 3

XLogP3 0

XLogP -8.57

logP -9.5539

PSA 477.69

MR 185.049

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -960.30097

PM7_Total_Energy_ev -11707.94459

PM7_Electronic_Energy_ev -136238.1947

PM7_Dipole_Debye 7.50546

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.811

PM7_LUMO_Energy_ev -1.088

PM7_COSMO_Area_square_ang 697.94

PM7_COSMO_Volue_cubic_ang 938.38

PM7_Electron_Affinity_ev 1.088

PM7_Ionization_Energy_ev 8.811

PM7_Energy_Gap_ev 7.723

PM7_Global_Hardness_ev 3.8615

PM7_Global_Softness_ev 0.25896672277612326

PM7_Chemical_Potential_ev -4.9495

PM7_Electronigativity_ev 4.9495

PM7_Back_Donation_Energy_ev -0.965375

PM7_Electrophilicity_ev 3.1720251521429494

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{S})-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-6-[(2~{R},3~{S},4~{R},5~{R},6~{S})-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-4,5-dihydroxy-2-(hydroxymethyl)-6-sulfanyl-tetrahydropyran-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]sulfanyl-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]sulfanyl-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

SMILES C1(C(C(OC(C1O)SC2C(C(C(OC2CO)OC3C(C(C(OC3CO)SC4C(C(C(OC4CO)OC5C(C(C(OC5CO)S)O)O)O)O)O)O)O)O)CO)O)O

Canonical_SMILES OC[C@H]1O[C@H](S[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)S)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)S[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O

InChI 1/C30H52O23S3/c31-1-6-11(36)12(37)20(45)29(50-6)55-24-9(4-34)48-27(18(43)15(24)40)53-23-8(3-33)51-30(21(46)14(23)39)56-25-10(5-35)47-26(17(42)16(25)41)52-22-7(2-32)49-28(54)19(44)13(22)38/h6-46,54H,1-5H2

InChI_3D 1S/C30H52O23S3/c31-1-6-11(36)12(37)20(45)29(50-6)55-24-9(4-34)48-27(18(43)15(24)40)53-23-8(3-33)51-30(21(46)14(23)39)56-25-10(5-35)47-26(17(42)16(25)41)52-22-7(2-32)49-28(54)19(44)13(22)38/h6-46,54H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-/m1/s1

AuxInfo 1/0/N:26,27,28,29,30,16,17,18,19,20,6,1,2,3,4,5,10,9,12,11,13,7,8,14,15,22,21,23,24,25,47,48,49,50,51,41,36,37,38,39,40,43,42,45,44,46,32,31,34,33,35,52,53,54,55,56/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s3;s4;s5;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s9;s10;s12;s11;s13;s16;s17;s18;s19;s20;s19s21;s20s22;s16s24;s17s23;s18s25;s1;s2;s3;s4;s5;s6;s9;s10;s11;s12;s13;s26;s27;s28;s29;s30;s7s22;s8s21;s23;s14s24;s15s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;s54;/rC:;11.2742,15.7147,0;5.6256,7.8656,0;1.8241,5.0831,0;7.4646,12.9434,0;-.8675,.4975,0;10.4097,16.2173,0;4.7596,8.3657,0;2.6902,5.5831,0;8.3321,13.4408,0;.8675,.4975,0;12.1446,16.2071,0;6.4945,8.3606,0;1.8182,4.0831,0;7.4558,11.9434,0;-.8675,1.5027,0;10.4156,17.2225,0;4.7625,9.3709,0;2.6872,3.578,0;8.3233,11.4357,0;3.5592,5.0779,0;9.1997,12.9331,0;12.1505,17.2123,0;.8675,1.5027,0;6.4975,9.3658,0;-1.4725,3.1448,0;9.8202,18.8681,0;4.1623,11.0147,0;3.8028,2.2296,0;9.435,10.0841,0;3.5622,4.0728,0;9.1997,11.9279,0;0,2.0104,0;11.286,17.7251,0;5.6315,9.876,0;1.1236,-1.3417,0;12.3899,14.3664,0;6.7452,6.5207,0;.0995,4.786,0;5.7391,12.6513,0;-1.4629,-1.1481,0;1.5667,6.9248,0;7.2126,14.7858,0;1.8525,.6702,0;13.8701,16.4992,0;7.48,8.5304,0;-1.8182,4.0831,0;9.48,19.8084,0;3.8194,11.9541,0;4.4403,1.4592,0;10.0702,9.3118,0;9.8047,14.5752,0;4.1594,6.7218,0;12.5018,18.1486,0;1.2132,2.441,0;6.846,10.3031,0;-.321,-.3833,0;10.951,15.3332,0;5.3034,7.4832,0;1.654,5.5533,0;7.2959,13.4141,0;-1.36,.5838,0;9.9177,16.3065,0;4.2673,8.4534,0;3.0123,5.9655,0;8.6554,13.8222,0;1.0376,.0273,0;12.312,15.7359,0;6.6633,7.8899,0;1.3262,4.1724,0;6.9641,12.0341,0;-1.3597,1.4149,0;9.9228,17.1376,0;4.27,9.2845,0;2.364,3.1965,0;7.9989,11.0552,0;4.0517,4.9916,0;9.6919,12.8453,0;12.6423,17.1216,0;1.3597,1.4149,0;6.9895,9.2765,0;-1.9417,2.9719,0;-1.0033,3.3177,0;10.2904,19.0382,0;9.35,18.698,0;4.632,11.1862,0;3.6927,10.8432,0;4.1881,2.5484,0;3.4176,1.9109,0;9.8211,10.4017,0;9.0488,9.7665,0;.9521,-1.8113,0;12.2157,13.8978,0;6.5724,6.0515,0;-.2204,5.1703,0;5.4204,13.0366,0;-1.9551,-1.2359,0;1.7382,7.3945,0;7.3854,15.255,0;2.1735,.2869,0;14.1889,16.114,0;7.7999,8.1461,0;-2.311,4.168,0;9.8022,20.1908,0;4.1404,12.3374,0;4.9333,1.5426,0;10.5634,9.3937,0;12.1841,18.5347,0;

Duplicates DB01719

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01719.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01719.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01719.sdf

Formula	C₃₀H₅₂O₂₃S₃
MW	876.91
InChIKey	HQMKYAZGNUQLJB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	108
Number_Heavy_Atoms	56
Number_Rings	5
Number_Bonds	112
Rotat_Bonds	30
Unbranched_Chain	2
Chiral_Centers	25
ONatoms	23
HB_Donor	16
HB_Acceptor	16
OpenEye_HB_Donors	17
OpenEye_HB_Acceptors	23
Lipinski_HB_Donors	16
Lipinski_HB_Acceptors	23
Lipinski_Violations	3
XLogP3	0
XLogP	-8.57
logP	-9.5539
PSA	477.69
MR	185.049
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-960.30097
PM7_Total_Energy_ev	-11707.94459
PM7_Electronic_Energy_ev	-136238.1947
PM7_Dipole_Debye	7.50546
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.811
PM7_LUMO_Energy_ev	-1.088
PM7_COSMO_Area_square_ang	697.94
PM7_COSMO_Volue_cubic_ang	938.38
PM7_Electron_Affinity_ev	1.088
PM7_Ionization_Energy_ev	8.811
PM7_Energy_Gap_ev	7.723
PM7_Global_Hardness_ev	3.8615
PM7_Global_Softness_ev	0.25896672277612326
PM7_Chemical_Potential_ev	-4.9495
PM7_Electronigativity_ev	4.9495
PM7_Back_Donation_Energy_ev	-0.965375
PM7_Electrophilicity_ev	3.1720251521429494
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{S})-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-6-[(2~{R},3~{S},4~{R},5~{R},6~{S})-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-4,5-dihydroxy-2-(hydroxymethyl)-6-sulfanyl-tetrahydropyran-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]sulfanyl-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]sulfanyl-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	C1(C(C(OC(C1O)SC2C(C(C(OC2CO)OC3C(C(C(OC3CO)SC4C(C(C(OC4CO)OC5C(C(C(OC5CO)S)O)O)O)O)O)O)O)O)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@H](S[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)S)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)S[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O
InChI	1/C30H52O23S3/c31-1-6-11(36)12(37)20(45)29(50-6)55-24-9(4-34)48-27(18(43)15(24)40)53-23-8(3-33)51-30(21(46)14(23)39)56-25-10(5-35)47-26(17(42)16(25)41)52-22-7(2-32)49-28(54)19(44)13(22)38/h6-46,54H,1-5H2
InChI_3D	1S/C30H52O23S3/c31-1-6-11(36)12(37)20(45)29(50-6)55-24-9(4-34)48-27(18(43)15(24)40)53-23-8(3-33)51-30(21(46)14(23)39)56-25-10(5-35)47-26(17(42)16(25)41)52-22-7(2-32)49-28(54)19(44)13(22)38/h6-46,54H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-/m1/s1
AuxInfo	1/0/N:26,27,28,29,30,16,17,18,19,20,6,1,2,3,4,5,10,9,12,11,13,7,8,14,15,22,21,23,24,25,47,48,49,50,51,41,36,37,38,39,40,43,42,45,44,46,32,31,34,33,35,52,53,54,55,56/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s3;s4;s5;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s9;s10;s12;s11;s13;s16;s17;s18;s19;s20;s19s21;s20s22;s16s24;s17s23;s18s25;s1;s2;s3;s4;s5;s6;s9;s10;s11;s12;s13;s26;s27;s28;s29;s30;s7s22;s8s21;s23;s14s24;s15s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;s54;/rC:;11.2742,15.7147,0;5.6256,7.8656,0;1.8241,5.0831,0;7.4646,12.9434,0;-.8675,.4975,0;10.4097,16.2173,0;4.7596,8.3657,0;2.6902,5.5831,0;8.3321,13.4408,0;.8675,.4975,0;12.1446,16.2071,0;6.4945,8.3606,0;1.8182,4.0831,0;7.4558,11.9434,0;-.8675,1.5027,0;10.4156,17.2225,0;4.7625,9.3709,0;2.6872,3.578,0;8.3233,11.4357,0;3.5592,5.0779,0;9.1997,12.9331,0;12.1505,17.2123,0;.8675,1.5027,0;6.4975,9.3658,0;-1.4725,3.1448,0;9.8202,18.8681,0;4.1623,11.0147,0;3.8028,2.2296,0;9.435,10.0841,0;3.5622,4.0728,0;9.1997,11.9279,0;0,2.0104,0;11.286,17.7251,0;5.6315,9.876,0;1.1236,-1.3417,0;12.3899,14.3664,0;6.7452,6.5207,0;.0995,4.786,0;5.7391,12.6513,0;-1.4629,-1.1481,0;1.5667,6.9248,0;7.2126,14.7858,0;1.8525,.6702,0;13.8701,16.4992,0;7.48,8.5304,0;-1.8182,4.0831,0;9.48,19.8084,0;3.8194,11.9541,0;4.4403,1.4592,0;10.0702,9.3118,0;9.8047,14.5752,0;4.1594,6.7218,0;12.5018,18.1486,0;1.2132,2.441,0;6.846,10.3031,0;-.321,-.3833,0;10.951,15.3332,0;5.3034,7.4832,0;1.654,5.5533,0;7.2959,13.4141,0;-1.36,.5838,0;9.9177,16.3065,0;4.2673,8.4534,0;3.0123,5.9655,0;8.6554,13.8222,0;1.0376,.0273,0;12.312,15.7359,0;6.6633,7.8899,0;1.3262,4.1724,0;6.9641,12.0341,0;-1.3597,1.4149,0;9.9228,17.1376,0;4.27,9.2845,0;2.364,3.1965,0;7.9989,11.0552,0;4.0517,4.9916,0;9.6919,12.8453,0;12.6423,17.1216,0;1.3597,1.4149,0;6.9895,9.2765,0;-1.9417,2.9719,0;-1.0033,3.3177,0;10.2904,19.0382,0;9.35,18.698,0;4.632,11.1862,0;3.6927,10.8432,0;4.1881,2.5484,0;3.4176,1.9109,0;9.8211,10.4017,0;9.0488,9.7665,0;.9521,-1.8113,0;12.2157,13.8978,0;6.5724,6.0515,0;-.2204,5.1703,0;5.4204,13.0366,0;-1.9551,-1.2359,0;1.7382,7.3945,0;7.3854,15.255,0;2.1735,.2869,0;14.1889,16.114,0;7.7999,8.1461,0;-2.311,4.168,0;9.8022,20.1908,0;4.1404,12.3374,0;4.9333,1.5426,0;10.5634,9.3937,0;12.1841,18.5347,0;
Duplicates	DB01719
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01719.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01719.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01719.sdf