CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI49536 (14251)

Formula C₃₀H₅₂O₂₆

MW 828.73

InChIKey FTNIPWXXIGNQQF-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 -1087.60989

PM7_Total_Energy_ev -12062.54684

PM7_Electronic_Energy_ev -132608.67054

PM7_Dipole_Debye 22.80216

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.975

PM7_LUMO_Energy_ev 0.009

PM7_COSMO_Area_square_ang 707.13

PM7_COSMO_Volue_cubic_ang 882.23

PM7_Electron_Affinity_ev -0.009

PM7_Ionization_Energy_ev 9.975

PM7_Energy_Gap_ev 9.984

PM7_Global_Hardness_ev 4.992

PM7_Global_Softness_ev 0.20032051282051283

PM7_Chemical_Potential_ev -4.983

PM7_Electronigativity_ev 4.983

PM7_Back_Donation_Energy_ev -1.248

PM7_Electrophilicity_ev 2.487008112980769

OPENEYE_Name (2~{S},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~{S})-6-[(2~{R},3~{S},4~{R},5~{R},6~{S})-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-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-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)OC5C(C(C(OC5CO)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)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]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O

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

InChI_3D 1S/C30H52O26/c31-1-6-11(36)12(37)18(43)27(49-6)54-23-8(3-33)51-29(20(45)14(23)39)56-25-10(5-35)52-30(21(46)16(25)41)55-24-9(4-34)50-28(19(44)15(24)40)53-22-7(2-32)48-26(47)17(42)13(22)38/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:26,27,28,30,29,16,17,18,20,19,6,1,2,3,5,4,12,11,14,13,15,7,8,10,9,21,22,24,23,25,48,49,50,52,51,41,36,37,38,40,39,43,42,45,44,46,47,32,31,34,33,35,54,53,56,55/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s3;s4;s5;s1;s2;s3;s5;s4;s6;s7;s8;s9;s10;s12;s11;s13;s14;s15;s16;s17;s18;s19;s20;s16s22;s17s21;s18s23;s20s24;s19s25;s1;s2;s3;s4;s5;s6;s11;s12;s13;s14;s15;s21;s26;s27;s28;s29;s30;s8s22;s7s24;s9s23;s10s25;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:;10.8565,14.2269,0;2.6828,3.5806,0;5.3865,7.1453,0;8.1111,10.6941,0;-.8675,.4975,0;10.001,14.7446,0;1.8182,4.0831,0;4.5249,7.6529,0;7.2525,11.2068,0;.8675,.4975,0;11.7355,14.7039,0;3.5532,4.073,0;8.9873,11.1763,0;6.2598,7.6326,0;-.8675,1.5027,0;10.0246,15.7495,0;1.8241,5.0883,0;4.5367,8.6581,0;7.2702,12.2119,0;11.7591,15.7088,0;.8675,1.5027,0;3.5591,5.0781,0;9.005,12.1813,0;6.2716,8.6377,0;-1.4725,3.1448,0;9.4583,17.4054,0;1.2288,6.7339,0;3.951,10.3072,0;6.6942,13.8643,0;0,2.0104,0;10.9037,16.2367,0;2.6946,5.5909,0;8.1465,12.7042,0;5.4101,9.1556,0;1.1236,-1.3417,0;11.9483,12.8592,0;3.7985,2.2323,0;6.4943,5.7905,0;9.2109,9.3329,0;-1.4629,-1.1481,0;2.5912,.7997,0;13.4658,14.9656,0;5.2786,4.365,0;10.716,11.4481,0;7.9869,7.9145,0;12.1267,16.6388,0;-1.8182,4.0831,0;9.1347,18.3516,0;.8886,7.6743,0;3.6164,11.2495,0;6.3651,14.8086,0;1.2132,2.441,0;9.3671,13.1134,0;3.9103,6.0144,0;6.6283,9.5719,0;-.321,-.3833,0;10.5266,13.8512,0;2.3595,3.1991,0;5.061,6.7658,0;7.7834,10.3165,0;-1.36,.5838,0;9.5106,14.8425,0;1.3262,4.1724,0;4.0335,7.7451,0;6.7616,11.3018,0;1.0376,.0273,0;11.8945,14.2298,0;3.7205,3.6018,0;9.1491,10.7032,0;6.4244,7.1604,0;-1.3597,1.4149,0;9.5304,15.6733,0;1.3314,5.0034,0;4.0435,8.5761,0;6.7765,12.1327,0;12.2491,15.6095,0;1.3597,1.4149,0;4.0508,4.9875,0;9.4956,12.0849,0;6.7628,8.5441,0;-1.9417,2.9719,0;-1.0033,3.3177,0;8.9852,17.2436,0;9.9314,17.5672,0;.7586,6.5638,0;1.6989,6.904,0;3.4799,10.1398,0;4.4222,10.4745,0;6.2221,13.6998,0;7.1664,14.0289,0;.9521,-1.8113,0;11.7659,12.3937,0;3.6242,1.7637,0;6.3173,5.3229,0;9.0312,8.8663,0;-1.9551,-1.2359,0;2.9122,.4164,0;13.7778,14.5748,0;5.5974,3.9798,0;11.0303,11.0592,0;8.3034,7.5275,0;11.816,17.0305,0;-2.311,4.168,0;8.6441,18.448,0;.3963,7.7621,0;3.1247,11.3402,0;5.8739,14.9022,0;

Duplicates ChEBI49536;ChEBI61952;ChEBI62976_s0;ChEBI63143;ChEBI143181_s0;ChEBI150048_s0;ChEBI152358;ChEBI155242;ChEBI177692_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049500-0000049749/ChEBI49536.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049500-0000049749/ChEBI49536.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049500-0000049749/ChEBI49536.sdf

Formula	C₃₀H₅₂O₂₆
MW	828.73
InChIKey	FTNIPWXXIGNQQF-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	-1087.60989
PM7_Total_Energy_ev	-12062.54684
PM7_Electronic_Energy_ev	-132608.67054
PM7_Dipole_Debye	22.80216
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.975
PM7_LUMO_Energy_ev	0.009
PM7_COSMO_Area_square_ang	707.13
PM7_COSMO_Volue_cubic_ang	882.23
PM7_Electron_Affinity_ev	-0.009
PM7_Ionization_Energy_ev	9.975
PM7_Energy_Gap_ev	9.984
PM7_Global_Hardness_ev	4.992
PM7_Global_Softness_ev	0.20032051282051283
PM7_Chemical_Potential_ev	-4.983
PM7_Electronigativity_ev	4.983
PM7_Back_Donation_Energy_ev	-1.248
PM7_Electrophilicity_ev	2.487008112980769
OPENEYE_Name	(2~{S},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~{S})-6-[(2~{R},3~{S},4~{R},5~{R},6~{S})-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-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-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)OC5C(C(C(OC5CO)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)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]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O
InChI	1/C30H52O26/c31-1-6-11(36)12(37)18(43)27(49-6)54-23-8(3-33)51-29(20(45)14(23)39)56-25-10(5-35)52-30(21(46)16(25)41)55-24-9(4-34)50-28(19(44)15(24)40)53-22-7(2-32)48-26(47)17(42)13(22)38/h6-47H,1-5H2
InChI_3D	1S/C30H52O26/c31-1-6-11(36)12(37)18(43)27(49-6)54-23-8(3-33)51-29(20(45)14(23)39)56-25-10(5-35)52-30(21(46)16(25)41)55-24-9(4-34)50-28(19(44)15(24)40)53-22-7(2-32)48-26(47)17(42)13(22)38/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:26,27,28,30,29,16,17,18,20,19,6,1,2,3,5,4,12,11,14,13,15,7,8,10,9,21,22,24,23,25,48,49,50,52,51,41,36,37,38,40,39,43,42,45,44,46,47,32,31,34,33,35,54,53,56,55/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s3;s4;s5;s1;s2;s3;s5;s4;s6;s7;s8;s9;s10;s12;s11;s13;s14;s15;s16;s17;s18;s19;s20;s16s22;s17s21;s18s23;s20s24;s19s25;s1;s2;s3;s4;s5;s6;s11;s12;s13;s14;s15;s21;s26;s27;s28;s29;s30;s8s22;s7s24;s9s23;s10s25;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:;10.8565,14.2269,0;2.6828,3.5806,0;5.3865,7.1453,0;8.1111,10.6941,0;-.8675,.4975,0;10.001,14.7446,0;1.8182,4.0831,0;4.5249,7.6529,0;7.2525,11.2068,0;.8675,.4975,0;11.7355,14.7039,0;3.5532,4.073,0;8.9873,11.1763,0;6.2598,7.6326,0;-.8675,1.5027,0;10.0246,15.7495,0;1.8241,5.0883,0;4.5367,8.6581,0;7.2702,12.2119,0;11.7591,15.7088,0;.8675,1.5027,0;3.5591,5.0781,0;9.005,12.1813,0;6.2716,8.6377,0;-1.4725,3.1448,0;9.4583,17.4054,0;1.2288,6.7339,0;3.951,10.3072,0;6.6942,13.8643,0;0,2.0104,0;10.9037,16.2367,0;2.6946,5.5909,0;8.1465,12.7042,0;5.4101,9.1556,0;1.1236,-1.3417,0;11.9483,12.8592,0;3.7985,2.2323,0;6.4943,5.7905,0;9.2109,9.3329,0;-1.4629,-1.1481,0;2.5912,.7997,0;13.4658,14.9656,0;5.2786,4.365,0;10.716,11.4481,0;7.9869,7.9145,0;12.1267,16.6388,0;-1.8182,4.0831,0;9.1347,18.3516,0;.8886,7.6743,0;3.6164,11.2495,0;6.3651,14.8086,0;1.2132,2.441,0;9.3671,13.1134,0;3.9103,6.0144,0;6.6283,9.5719,0;-.321,-.3833,0;10.5266,13.8512,0;2.3595,3.1991,0;5.061,6.7658,0;7.7834,10.3165,0;-1.36,.5838,0;9.5106,14.8425,0;1.3262,4.1724,0;4.0335,7.7451,0;6.7616,11.3018,0;1.0376,.0273,0;11.8945,14.2298,0;3.7205,3.6018,0;9.1491,10.7032,0;6.4244,7.1604,0;-1.3597,1.4149,0;9.5304,15.6733,0;1.3314,5.0034,0;4.0435,8.5761,0;6.7765,12.1327,0;12.2491,15.6095,0;1.3597,1.4149,0;4.0508,4.9875,0;9.4956,12.0849,0;6.7628,8.5441,0;-1.9417,2.9719,0;-1.0033,3.3177,0;8.9852,17.2436,0;9.9314,17.5672,0;.7586,6.5638,0;1.6989,6.904,0;3.4799,10.1398,0;4.4222,10.4745,0;6.2221,13.6998,0;7.1664,14.0289,0;.9521,-1.8113,0;11.7659,12.3937,0;3.6242,1.7637,0;6.3173,5.3229,0;9.0312,8.8663,0;-1.9551,-1.2359,0;2.9122,.4164,0;13.7778,14.5748,0;5.5974,3.9798,0;11.0303,11.0592,0;8.3034,7.5275,0;11.816,17.0305,0;-2.311,4.168,0;8.6441,18.448,0;.3963,7.7621,0;3.1247,11.3402,0;5.8739,14.9022,0;
Duplicates	ChEBI49536;ChEBI61952;ChEBI62976_s0;ChEBI63143;ChEBI143181_s0;ChEBI150048_s0;ChEBI152358;ChEBI155242;ChEBI177692_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049500-0000049749/ChEBI49536.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049500-0000049749/ChEBI49536.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049500-0000049749/ChEBI49536.sdf