CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03198 (3470)

Formula C₃₆H₆₂O₂₈S₃

MW 1039.05

InChIKey UMAYFXWVUSVOCQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 129

Number_Heavy_Atoms 67

Number_Rings 6

Number_Bonds 134

Rotat_Bonds 36

Unbranched_Chain 2

Chiral_Centers 30

ONatoms 28

HB_Donor 20

HB_Acceptor 20

OpenEye_HB_Donors 20

OpenEye_HB_Acceptors 28

Lipinski_HB_Donors 20

Lipinski_HB_Acceptors 28

Lipinski_Violations 3

XLogP3 0

XLogP -11.21

logP -11.9506

PSA 554.34

MR 217.171

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1175.35722

PM7_Total_Energy_ev -14056.37128

PM7_Electronic_Energy_ev -175373.72267

PM7_Dipole_Debye 1.29657

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.315

PM7_LUMO_Energy_ev -0.829

PM7_COSMO_Area_square_ang 813.37

PM7_COSMO_Volue_cubic_ang 1119.9

PM7_Electron_Affinity_ev 0.829

PM7_Ionization_Energy_ev 9.315

PM7_Energy_Gap_ev 8.486

PM7_Global_Hardness_ev 4.243

PM7_Global_Softness_ev 0.23568230025925052

PM7_Chemical_Potential_ev -5.072

PM7_Electronigativity_ev 5.072

PM7_Back_Donation_Energy_ev -1.06075

PM7_Electrophilicity_ev 3.031485269856234

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-[(2~{R},3~{S},4~{R},5~{R},6~{S})-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]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)SC6C(C(C(OC6CO)O)O)O)O)O)O)O)O)O)O)O)CO)O)O

Canonical_SMILES OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)S[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1S[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[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/C36H62O28S3/c37-1-7-13(43)14(44)23(53)34(60-7)66-29-11(5-41)58-32(21(51)18(29)48)64-27-9(3-39)62-36(25(55)16(27)46)67-30-12(6-42)59-33(22(52)19(30)49)63-26-8(2-38)61-35(24(54)15(26)45)65-28-10(4-40)57-31(56)20(50)17(28)47/h7-56H,1-6H2

InChI_3D 1S/C36H62O28S3/c37-1-7-13(43)14(44)23(53)34(60-7)66-29-11(5-41)58-32(21(51)18(29)48)64-27-9(3-39)62-36(25(55)16(27)46)67-30-12(6-42)59-33(22(52)19(30)49)63-26-8(2-38)61-35(24(54)15(26)45)65-28-10(4-40)57-31(56)20(50)17(28)47/h7-56H,1-6H2/t7-,8-,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32-,33-,34-,35-,36-/m1/s1

AuxInfo 1/0/N:31,33,32,34,35,36,19,21,20,22,23,24,7,1,3,2,4,5,6,10,11,12,13,14,15,9,8,16,17,18,25,26,27,28,29,30,57,59,58,60,61,62,49,43,45,44,46,47,48,50,51,52,53,54,55,56,37,38,39,40,41,42,64,63,66,65,67/rA:129cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOOOOOOSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s4;s5;s6;s1;s3;s2;s4;s5;s6;s7;s8;s9;s16;s17;s18;s10;s11;s12;s13;s14;s15;s19;s20;s21;s22;s23;s24;s22s25;s23s26;s24s27;s19s28;s21s29;s20s30;s1;s2;s3;s4;s5;s6;s7;s10;s11;s12;s13;s14;s15;s25;s31;s32;s33;s34;s35;s36;s8s26;s9s27;s17s28;s16s29;s18s30;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;s27;s28;s29;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;/rC:;5.6256,7.8656,0;11.2742,15.7147,0;13.1281,20.787,0;1.8241,5.0831,0;7.4646,12.9434,0;-.8675,.4975,0;4.7596,8.3657,0;10.4097,16.2173,0;13.9971,21.2819,0;2.6902,5.5831,0;8.3321,13.4408,0;.8675,.4975,0;12.1446,16.2071,0;6.4945,8.3606,0;13.1164,19.7871,0;1.8182,4.0831,0;7.4558,11.9434,0;-.8675,1.5027,0;4.7625,9.3709,0;10.4156,17.2225,0;13.9824,19.2768,0;2.6872,3.578,0;8.3233,11.4357,0;14.8632,20.7716,0;3.5592,5.0779,0;9.1997,12.9331,0;.8675,1.5027,0;12.1505,17.2123,0;6.4975,9.3658,0;-1.4725,3.1448,0;4.1623,11.0147,0;9.8202,18.8681,0;15.0901,17.922,0;3.8028,2.2296,0;9.435,10.0841,0;14.8602,19.7665,0;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;6.7452,6.5207,0;12.3899,14.3664,0;11.4018,20.5001,0;.0995,4.786,0;5.7391,12.6513,0;-1.4629,-1.1481,0;12.8815,22.6302,0;1.5667,6.9248,0;7.2126,14.7858,0;1.8525,.6702,0;13.1306,16.374,0;7.48,8.5304,0;15.473,22.412,0;-1.8182,4.0831,0;3.8194,11.9541,0;9.48,19.8084,0;15.7231,17.1478,0;4.4403,1.4592,0;10.0702,9.3118,0;4.1594,6.7218,0;9.8047,14.5752,0;1.2132,2.441,0;12.5018,18.1486,0;6.846,10.3031,0;-.321,-.3833,0;5.3034,7.4832,0;10.951,15.3332,0;12.9608,21.2582,0;1.654,5.5533,0;7.2959,13.4141,0;-1.36,.5838,0;4.2673,8.4534,0;9.9177,16.3065,0;14.3215,21.6624,0;3.0123,5.9655,0;8.6554,13.8222,0;1.0376,.0273,0;12.312,15.7359,0;6.6633,7.8899,0;12.6249,19.8792,0;1.3262,4.1724,0;6.9641,12.0341,0;-1.3597,1.4149,0;4.27,9.2845,0;9.9228,17.1376,0;13.6569,18.8973,0;2.364,3.1965,0;7.9989,11.0552,0;15.3552,20.6824,0;4.0517,4.9916,0;9.6919,12.8453,0;1.3597,1.4149,0;12.6423,17.1216,0;6.9895,9.2765,0;-1.9417,2.9719,0;-1.0033,3.3177,0;4.632,11.1862,0;3.6927,10.8432,0;10.2904,19.0382,0;9.35,18.698,0;15.4772,18.2385,0;14.703,17.6055,0;4.1881,2.5484,0;3.4176,1.9109,0;9.8211,10.4017,0;9.0488,9.7665,0;.9521,-1.8113,0;6.5724,6.0515,0;12.2157,13.8978,0;11.0842,20.8862,0;-.2204,5.1703,0;5.4204,13.0366,0;-1.9551,-1.2359,0;13.0558,23.0989,0;1.7382,7.3945,0;7.3854,15.255,0;2.1735,.2869,0;13.4494,15.9888,0;7.7999,8.1461,0;15.966,22.4954,0;-2.311,4.168,0;4.1404,12.3374,0;9.8022,20.1908,0;16.2165,17.2283,0;4.9333,1.5426,0;10.5634,9.3937,0;

Duplicates DB03198

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03198.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03198.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03198.sdf

Formula	C₃₆H₆₂O₂₈S₃
MW	1039.05
InChIKey	UMAYFXWVUSVOCQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	129
Number_Heavy_Atoms	67
Number_Rings	6
Number_Bonds	134
Rotat_Bonds	36
Unbranched_Chain	2
Chiral_Centers	30
ONatoms	28
HB_Donor	20
HB_Acceptor	20
OpenEye_HB_Donors	20
OpenEye_HB_Acceptors	28
Lipinski_HB_Donors	20
Lipinski_HB_Acceptors	28
Lipinski_Violations	3
XLogP3	0
XLogP	-11.21
logP	-11.9506
PSA	554.34
MR	217.171
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1175.35722
PM7_Total_Energy_ev	-14056.37128
PM7_Electronic_Energy_ev	-175373.72267
PM7_Dipole_Debye	1.29657
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.315
PM7_LUMO_Energy_ev	-0.829
PM7_COSMO_Area_square_ang	813.37
PM7_COSMO_Volue_cubic_ang	1119.9
PM7_Electron_Affinity_ev	0.829
PM7_Ionization_Energy_ev	9.315
PM7_Energy_Gap_ev	8.486
PM7_Global_Hardness_ev	4.243
PM7_Global_Softness_ev	0.23568230025925052
PM7_Chemical_Potential_ev	-5.072
PM7_Electronigativity_ev	5.072
PM7_Back_Donation_Energy_ev	-1.06075
PM7_Electrophilicity_ev	3.031485269856234
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-[(2~{R},3~{S},4~{R},5~{R},6~{S})-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]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)SC6C(C(C(OC6CO)O)O)O)O)O)O)O)O)O)O)O)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)S[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1S[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[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/C36H62O28S3/c37-1-7-13(43)14(44)23(53)34(60-7)66-29-11(5-41)58-32(21(51)18(29)48)64-27-9(3-39)62-36(25(55)16(27)46)67-30-12(6-42)59-33(22(52)19(30)49)63-26-8(2-38)61-35(24(54)15(26)45)65-28-10(4-40)57-31(56)20(50)17(28)47/h7-56H,1-6H2
InChI_3D	1S/C36H62O28S3/c37-1-7-13(43)14(44)23(53)34(60-7)66-29-11(5-41)58-32(21(51)18(29)48)64-27-9(3-39)62-36(25(55)16(27)46)67-30-12(6-42)59-33(22(52)19(30)49)63-26-8(2-38)61-35(24(54)15(26)45)65-28-10(4-40)57-31(56)20(50)17(28)47/h7-56H,1-6H2/t7-,8-,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32-,33-,34-,35-,36-/m1/s1
AuxInfo	1/0/N:31,33,32,34,35,36,19,21,20,22,23,24,7,1,3,2,4,5,6,10,11,12,13,14,15,9,8,16,17,18,25,26,27,28,29,30,57,59,58,60,61,62,49,43,45,44,46,47,48,50,51,52,53,54,55,56,37,38,39,40,41,42,64,63,66,65,67/rA:129cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOOOOOOSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s4;s5;s6;s1;s3;s2;s4;s5;s6;s7;s8;s9;s16;s17;s18;s10;s11;s12;s13;s14;s15;s19;s20;s21;s22;s23;s24;s22s25;s23s26;s24s27;s19s28;s21s29;s20s30;s1;s2;s3;s4;s5;s6;s7;s10;s11;s12;s13;s14;s15;s25;s31;s32;s33;s34;s35;s36;s8s26;s9s27;s17s28;s16s29;s18s30;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;s27;s28;s29;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;/rC:;5.6256,7.8656,0;11.2742,15.7147,0;13.1281,20.787,0;1.8241,5.0831,0;7.4646,12.9434,0;-.8675,.4975,0;4.7596,8.3657,0;10.4097,16.2173,0;13.9971,21.2819,0;2.6902,5.5831,0;8.3321,13.4408,0;.8675,.4975,0;12.1446,16.2071,0;6.4945,8.3606,0;13.1164,19.7871,0;1.8182,4.0831,0;7.4558,11.9434,0;-.8675,1.5027,0;4.7625,9.3709,0;10.4156,17.2225,0;13.9824,19.2768,0;2.6872,3.578,0;8.3233,11.4357,0;14.8632,20.7716,0;3.5592,5.0779,0;9.1997,12.9331,0;.8675,1.5027,0;12.1505,17.2123,0;6.4975,9.3658,0;-1.4725,3.1448,0;4.1623,11.0147,0;9.8202,18.8681,0;15.0901,17.922,0;3.8028,2.2296,0;9.435,10.0841,0;14.8602,19.7665,0;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;6.7452,6.5207,0;12.3899,14.3664,0;11.4018,20.5001,0;.0995,4.786,0;5.7391,12.6513,0;-1.4629,-1.1481,0;12.8815,22.6302,0;1.5667,6.9248,0;7.2126,14.7858,0;1.8525,.6702,0;13.1306,16.374,0;7.48,8.5304,0;15.473,22.412,0;-1.8182,4.0831,0;3.8194,11.9541,0;9.48,19.8084,0;15.7231,17.1478,0;4.4403,1.4592,0;10.0702,9.3118,0;4.1594,6.7218,0;9.8047,14.5752,0;1.2132,2.441,0;12.5018,18.1486,0;6.846,10.3031,0;-.321,-.3833,0;5.3034,7.4832,0;10.951,15.3332,0;12.9608,21.2582,0;1.654,5.5533,0;7.2959,13.4141,0;-1.36,.5838,0;4.2673,8.4534,0;9.9177,16.3065,0;14.3215,21.6624,0;3.0123,5.9655,0;8.6554,13.8222,0;1.0376,.0273,0;12.312,15.7359,0;6.6633,7.8899,0;12.6249,19.8792,0;1.3262,4.1724,0;6.9641,12.0341,0;-1.3597,1.4149,0;4.27,9.2845,0;9.9228,17.1376,0;13.6569,18.8973,0;2.364,3.1965,0;7.9989,11.0552,0;15.3552,20.6824,0;4.0517,4.9916,0;9.6919,12.8453,0;1.3597,1.4149,0;12.6423,17.1216,0;6.9895,9.2765,0;-1.9417,2.9719,0;-1.0033,3.3177,0;4.632,11.1862,0;3.6927,10.8432,0;10.2904,19.0382,0;9.35,18.698,0;15.4772,18.2385,0;14.703,17.6055,0;4.1881,2.5484,0;3.4176,1.9109,0;9.8211,10.4017,0;9.0488,9.7665,0;.9521,-1.8113,0;6.5724,6.0515,0;12.2157,13.8978,0;11.0842,20.8862,0;-.2204,5.1703,0;5.4204,13.0366,0;-1.9551,-1.2359,0;13.0558,23.0989,0;1.7382,7.3945,0;7.3854,15.255,0;2.1735,.2869,0;13.4494,15.9888,0;7.7999,8.1461,0;15.966,22.4954,0;-2.311,4.168,0;4.1404,12.3374,0;9.8022,20.1908,0;16.2165,17.2283,0;4.9333,1.5426,0;10.5634,9.3937,0;
Duplicates	DB03198
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03198.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03198.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03198.sdf