CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186601_s0 (101114)

Formula C₃₀H₅₂O₂₆

MW 828.73

InChIKey RXZIXVGOTLJIBP-UHFFFAOYNA-N

Entry_Date 2023-11-01

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 26

HB_Donor 17

HB_Acceptor 17

OpenEye_HB_Donors 17

OpenEye_HB_Acceptors 26

Lipinski_HB_Donors 17

Lipinski_HB_Acceptors 26

Lipinski_Violations 3

XLogP3 0

XLogP -9.66

logP -11.9246

PSA 426.98

MR 165.27

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1090.77481

PM7_Total_Energy_ev -12063.15026

PM7_Electronic_Energy_ev -141211.9024

PM7_Dipole_Debye 3.33422

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.839

PM7_LUMO_Energy_ev 0.778

PM7_COSMO_Area_square_ang 672.59

PM7_COSMO_Volue_cubic_ang 910.19

PM7_Electron_Affinity_ev -0.778

PM7_Ionization_Energy_ev 9.839

PM7_Energy_Gap_ev 10.617

PM7_Global_Hardness_ev 5.3085

PM7_Global_Softness_ev 0.18837713101629464

PM7_Chemical_Potential_ev -4.5305

PM7_Electronigativity_ev 4.5305

PM7_Back_Donation_Energy_ev -1.327125

PM7_Electrophilicity_ev 1.9332608316850335

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

SMILES C1(C(C(OC(C1O)OC2C(C(C(OC2CO)OC3C(C(C(OC3CO)OC4C(C(C(OC4CO)O)O)O)O)O)O)O)COC5C(C(C(C(O5)CO)O)O)O)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)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O)O

InChI 1/C30H52O26/c31-1-6-11(35)13(37)19(43)27(50-6)48-5-10-12(36)14(38)20(44)28(53-10)55-24-8(3-33)52-30(22(46)16(24)40)56-25-9(4-34)51-29(21(45)17(25)41)54-23-7(2-32)49-26(47)18(42)15(23)39/h6-47H,1-5H2

InChI_3D 1S/C30H52O26/c31-1-6-11(35)13(37)19(43)27(50-6)48-5-10-12(36)14(38)20(44)28(53-10)55-24-8(3-33)52-30(22(46)16(24)40)56-25-9(4-34)51-29(21(45)17(25)41)54-23-7(2-32)49-26(47)18(42)15(23)39/h6-47H,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:26,28,29,30,27,16,18,19,20,17,7,6,2,1,3,4,5,13,12,11,15,14,8,9,10,21,25,22,24,23,49,50,51,52,42,41,37,36,38,39,40,45,44,43,47,46,48,56,33,32,35,34,31,54,53,55/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s3;s4;s5;s1;s2;s3;s4;s5;s7;s6;s8;s9;s10;s13;s11;s14;s15;s12;s16;s17;s18;s19;s20;s17s22;s16s25;s18s21;s19s23;s20s24;s1;s2;s3;s4;s5;s6;s7;s11;s12;s13;s14;s15;s21;s26;s28;s29;s30;s9s22;s8s24;s10s23;s25s27;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;s52;/rC:;-6.2943,.8339,0;8.1111,10.6941,0;2.6828,3.5806,0;5.3865,7.1453,0;-.8675,.4975,0;-6.3031,1.8339,0;7.2525,11.2068,0;1.8182,4.0831,0;4.5249,7.6529,0;.8675,.4975,0;-5.4268,.3365,0;8.9873,11.1763,0;3.5532,4.073,0;6.2598,7.6326,0;-5.4356,2.3417,0;-.8675,1.5027,0;7.2702,12.2119,0;1.8241,5.0883,0;4.5367,8.6581,0;9.005,12.1813,0;.8675,1.5027,0;3.5591,5.0781,0;6.2716,8.6377,0;-4.5592,.8443,0;-4.324,3.6932,0;-2.5903,1.1954,0;6.6942,13.8643,0;1.2288,6.7339,0;3.951,10.3072,0;0,2.0104,0;-4.5592,1.8494,0;8.1465,12.7042,0;2.6946,5.5909,0;5.4101,9.1556,0;1.1236,-1.3417,0;-6.8848,-.8135,0;9.2109,9.3329,0;3.7985,2.2323,0;6.4943,5.7905,0;-1.4629,-1.1481,0;-8.0241,1.5166,0;2.5912,.7997,0;-4.2953,-.9985,0;10.716,11.4481,0;5.2786,4.365,0;7.9869,7.9145,0;9.3671,13.1134,0;-3.6887,4.4656,0;6.3651,14.8086,0;.8886,7.6743,0;3.6164,11.2495,0;1.2132,2.441,0;6.6283,9.5719,0;3.9103,6.0144,0;-3.5748,1.0198,0;-.321,-.3833,0;-6.7873,.9174,0;7.7834,10.3165,0;2.3595,3.1991,0;5.061,6.7658,0;-1.36,.5838,0;-6.4774,2.3026,0;6.7616,11.3018,0;1.3262,4.1724,0;4.0335,7.7451,0;1.0376,.0273,0;-5.7467,-.0478,0;9.1491,10.7032,0;3.7205,3.6018,0;6.4244,7.1604,0;-5.76,2.7221,0;-1.0404,1.9719,0;6.7765,12.1327,0;1.3314,5.0034,0;4.0435,8.5761,0;9.4956,12.0849,0;1.3597,1.4149,0;4.0508,4.9875,0;6.7628,8.5441,0;-4.3864,.3751,0;-4.7101,4.0109,0;-3.9378,3.3756,0;-2.5025,.7032,0;-2.6781,1.6877,0;6.2221,13.6998,0;7.1664,14.0289,0;.7586,6.5638,0;1.6989,6.904,0;3.4799,10.1398,0;4.4222,10.4745,0;.9521,-1.8113,0;-7.3767,-.9027,0;9.0312,8.8663,0;3.6242,1.7637,0;6.3173,5.3229,0;-1.9551,-1.2359,0;-8.3485,1.897,0;2.9122,.4164,0;-4.464,-1.4692,0;11.0303,11.0592,0;5.5974,3.9798,0;8.3034,7.5275,0;9.0541,13.5033,0;-3.8644,4.9337,0;5.8739,14.9022,0;.3963,7.7621,0;3.1247,11.3402,0;

Duplicates ChEBI186601_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186601_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186601_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186601_s0.sdf

Formula	C₃₀H₅₂O₂₆
MW	828.73
InChIKey	RXZIXVGOTLJIBP-UHFFFAOYNA-N
Entry_Date	2023-11-01
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	26
HB_Donor	17
HB_Acceptor	17
OpenEye_HB_Donors	17
OpenEye_HB_Acceptors	26
Lipinski_HB_Donors	17
Lipinski_HB_Acceptors	26
Lipinski_Violations	3
XLogP3	0
XLogP	-9.66
logP	-11.9246
PSA	426.98
MR	165.27
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1090.77481
PM7_Total_Energy_ev	-12063.15026
PM7_Electronic_Energy_ev	-141211.9024
PM7_Dipole_Debye	3.33422
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.839
PM7_LUMO_Energy_ev	0.778
PM7_COSMO_Area_square_ang	672.59
PM7_COSMO_Volue_cubic_ang	910.19
PM7_Electron_Affinity_ev	-0.778
PM7_Ionization_Energy_ev	9.839
PM7_Energy_Gap_ev	10.617
PM7_Global_Hardness_ev	5.3085
PM7_Global_Softness_ev	0.18837713101629464
PM7_Chemical_Potential_ev	-4.5305
PM7_Electronigativity_ev	4.5305
PM7_Back_Donation_Energy_ev	-1.327125
PM7_Electrophilicity_ev	1.9332608316850335
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[[(2~{R},3~{S},4~{S},5~{R},6~{R})-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-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~{R})-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	C1(C(C(OC(C1O)OC2C(C(C(OC2CO)OC3C(C(C(OC3CO)OC4C(C(C(OC4CO)O)O)O)O)O)O)O)COC5C(C(C(C(O5)CO)O)O)O)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)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O)O
InChI	1/C30H52O26/c31-1-6-11(35)13(37)19(43)27(50-6)48-5-10-12(36)14(38)20(44)28(53-10)55-24-8(3-33)52-30(22(46)16(24)40)56-25-9(4-34)51-29(21(45)17(25)41)54-23-7(2-32)49-26(47)18(42)15(23)39/h6-47H,1-5H2
InChI_3D	1S/C30H52O26/c31-1-6-11(35)13(37)19(43)27(50-6)48-5-10-12(36)14(38)20(44)28(53-10)55-24-8(3-33)52-30(22(46)16(24)40)56-25-9(4-34)51-29(21(45)17(25)41)54-23-7(2-32)49-26(47)18(42)15(23)39/h6-47H,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:26,28,29,30,27,16,18,19,20,17,7,6,2,1,3,4,5,13,12,11,15,14,8,9,10,21,25,22,24,23,49,50,51,52,42,41,37,36,38,39,40,45,44,43,47,46,48,56,33,32,35,34,31,54,53,55/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s3;s4;s5;s1;s2;s3;s4;s5;s7;s6;s8;s9;s10;s13;s11;s14;s15;s12;s16;s17;s18;s19;s20;s17s22;s16s25;s18s21;s19s23;s20s24;s1;s2;s3;s4;s5;s6;s7;s11;s12;s13;s14;s15;s21;s26;s28;s29;s30;s9s22;s8s24;s10s23;s25s27;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;s52;/rC:;-6.2943,.8339,0;8.1111,10.6941,0;2.6828,3.5806,0;5.3865,7.1453,0;-.8675,.4975,0;-6.3031,1.8339,0;7.2525,11.2068,0;1.8182,4.0831,0;4.5249,7.6529,0;.8675,.4975,0;-5.4268,.3365,0;8.9873,11.1763,0;3.5532,4.073,0;6.2598,7.6326,0;-5.4356,2.3417,0;-.8675,1.5027,0;7.2702,12.2119,0;1.8241,5.0883,0;4.5367,8.6581,0;9.005,12.1813,0;.8675,1.5027,0;3.5591,5.0781,0;6.2716,8.6377,0;-4.5592,.8443,0;-4.324,3.6932,0;-2.5903,1.1954,0;6.6942,13.8643,0;1.2288,6.7339,0;3.951,10.3072,0;0,2.0104,0;-4.5592,1.8494,0;8.1465,12.7042,0;2.6946,5.5909,0;5.4101,9.1556,0;1.1236,-1.3417,0;-6.8848,-.8135,0;9.2109,9.3329,0;3.7985,2.2323,0;6.4943,5.7905,0;-1.4629,-1.1481,0;-8.0241,1.5166,0;2.5912,.7997,0;-4.2953,-.9985,0;10.716,11.4481,0;5.2786,4.365,0;7.9869,7.9145,0;9.3671,13.1134,0;-3.6887,4.4656,0;6.3651,14.8086,0;.8886,7.6743,0;3.6164,11.2495,0;1.2132,2.441,0;6.6283,9.5719,0;3.9103,6.0144,0;-3.5748,1.0198,0;-.321,-.3833,0;-6.7873,.9174,0;7.7834,10.3165,0;2.3595,3.1991,0;5.061,6.7658,0;-1.36,.5838,0;-6.4774,2.3026,0;6.7616,11.3018,0;1.3262,4.1724,0;4.0335,7.7451,0;1.0376,.0273,0;-5.7467,-.0478,0;9.1491,10.7032,0;3.7205,3.6018,0;6.4244,7.1604,0;-5.76,2.7221,0;-1.0404,1.9719,0;6.7765,12.1327,0;1.3314,5.0034,0;4.0435,8.5761,0;9.4956,12.0849,0;1.3597,1.4149,0;4.0508,4.9875,0;6.7628,8.5441,0;-4.3864,.3751,0;-4.7101,4.0109,0;-3.9378,3.3756,0;-2.5025,.7032,0;-2.6781,1.6877,0;6.2221,13.6998,0;7.1664,14.0289,0;.7586,6.5638,0;1.6989,6.904,0;3.4799,10.1398,0;4.4222,10.4745,0;.9521,-1.8113,0;-7.3767,-.9027,0;9.0312,8.8663,0;3.6242,1.7637,0;6.3173,5.3229,0;-1.9551,-1.2359,0;-8.3485,1.897,0;2.9122,.4164,0;-4.464,-1.4692,0;11.0303,11.0592,0;5.5974,3.9798,0;8.3034,7.5275,0;9.0541,13.5033,0;-3.8644,4.9337,0;5.8739,14.9022,0;.3963,7.7621,0;3.1247,11.3402,0;
Duplicates	ChEBI186601_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186601_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186601_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186601_s0.sdf