CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29111_s0 (8586)

Formula C₃₂H₅₅NO₂₆

MW 869.78

InChIKey JMTBNWRTXSLTIC-NSJMMFDCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 114

Number_Heavy_Atoms 59

Number_Rings 5

Number_Bonds 118

Rotat_Bonds 31

Unbranched_Chain 2

Chiral_Centers 25

ONatoms 27

HB_Donor 17

HB_Acceptor 17

OpenEye_HB_Donors 17

OpenEye_HB_Acceptors 26

Lipinski_HB_Donors 17

Lipinski_HB_Acceptors 27

Lipinski_Violations 3

XLogP3 0

XLogP -8.73

logP -11.3899

PSA 435.85

MR 176.724

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1127.53187

PM7_Total_Energy_ev -12536.8687

PM7_Electronic_Energy_ev -162834.22194

PM7_Dipole_Debye 8.05637

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.32

PM7_LUMO_Energy_ev 0.333

PM7_COSMO_Area_square_ang 659.86

PM7_COSMO_Volue_cubic_ang 938.95

PM7_Electron_Affinity_ev -0.333

PM7_Ionization_Energy_ev 10.32

PM7_Energy_Gap_ev 10.653

PM7_Global_Hardness_ev 5.3265

PM7_Global_Softness_ev 0.18774054257016803

PM7_Chemical_Potential_ev -4.9935

PM7_Electronigativity_ev 4.9935

PM7_Back_Donation_Energy_ev -1.331625

PM7_Electrophilicity_ev 2.3406591805125316

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

SMILES C(=O)(C)NC1C(C(C(OC1OC2C(C(C(OC2OC3C(C(C(OC3OC4C(C(C(OC4O)CO)O)O)CO)O)O)CO)O)OC5C(C(C(C(O5)CO)O)O)O)CO)O)O

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

InChI 1/C32H55NO26/c1-7(39)33-13-19(45)14(40)9(3-35)52-29(13)59-27-24(56-30-23(49)20(46)15(41)10(4-36)53-30)18(44)12(6-38)55-32(27)58-26-22(48)17(43)11(5-37)54-31(26)57-25-21(47)16(42)8(2-34)51-28(25)50/h8-32,34-38,40-50H,2-6H2,1H3,(H,33,39)/f/h33H

InChI_3D 1S/C32H55NO26/c1-7(39)33-13-19(45)14(40)9(3-35)52-29(13)59-27-24(56-30-23(49)20(46)15(41)10(4-36)53-30)18(44)12(6-38)55-32(27)58-26-22(48)17(43)11(5-37)54-31(26)57-25-21(47)16(42)8(2-34)51-28(25)50/h8-32,34-38,40-50H,2-6H2,1H3,(H,33,39)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20+,21+,22+,23+,24+,25+,26+,27+,28+,29-,30-,31-,32-/m1/s1

AuxInfo 1/1/N:27,30,28,29,31,32,1,19,17,18,20,21,2,8,9,10,11,12,3,4,5,6,13,7,14,15,16,24,22,23,25,26,33,53,51,52,54,55,34,44,45,46,47,48,40,41,42,43,49,50,37,35,36,38,39,56,58,59,57/F:m/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;;;s3;s4;s5;s6;s7;s4;s5;s6;s7;s8;s9;s10;s11;s12;s2;s13;s14;s15;s16;s1;s17;s18;s19;s20;s21;s1s2;d1;s17s22;s18s23;s19s24;s20s25;s21s26;s3;s4;s5;s6;s8;s9;s10;s11;s12;s13;s24;s28;s29;s30;s31;s32;s7s23;s16s22;s14s25;s15s26;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;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;s55;/rC:-2.4473,-1.3237,0;-.8675,.4975,0;;-8.259,-2.8511,0;-8.6742,3.5385,0;-2.7308,5.2432,0;-5.1792,.3881,0;.8675,.4975,0;-8.9099,-2.092,0;-9.5431,4.0334,0;-3.0683,6.1846,0;-6.0481,.8831,0;-7.275,-2.6726,0;-7.8081,4.0385,0;-3.3729,4.4766,0;-4.3131,.8882,0;.8675,1.5027,0;-8.5736,-1.1448,0;-9.5461,5.0386,0;-4.0579,6.3611,0;-6.0511,1.8883,0;-.8675,1.5027,0;-6.9386,-1.7254,0;-7.8111,5.0437,0;-4.3625,4.6531,0;-4.3161,1.8933,0;-2.7875,-2.264,0;1.4725,3.1448,0;-10.2999,-.8578,0;-10.1559,6.6789,0;-5.5682,7.245,0;-7.773,1.5759,0;-1.4629,-1.1481,0;-3.0916,-.5589,0;0,2.0104,0;-7.5862,-.9567,0;-8.6801,5.5489,0;-4.71,5.5962,0;-5.1851,2.3985,0;1.1236,-1.3417,0;-7.6491,-4.4915,0;-9.7938,2.1935,0;-1.6073,3.9015,0;2.5912,.7997,0;-10.0217,-3.4435,0;-11.2677,4.3306,0;-1.3437,6.4818,0;-6.3856,-.0583,0;-5.5495,-2.9647,0;-7.4681,5.9831,0;1.8182,4.0831,0;-11.2863,-.6938,0;-10.5044,7.6163,0;-6.4313,7.7501,0;-8.7569,1.3975,0;-6.2988,-.9568,0;-2.5903,1.1954,0;-6.0853,4.3458,0;-3.9731,2.8327,0;-1.36,.5838,0;-.321,-.3833,0;-8.6897,-3.105,0;-8.352,3.1561,0;-2.2971,5.492,0;-4.857,.0057,0;1.0376,.0273,0;-9.3451,-1.8458,0;-9.7119,3.5627,0;-3.0668,6.6846,0;-6.5409,.968,0;-7.272,-3.1726,0;-7.6367,3.5688,0;-2.9399,4.2265,0;-4.1416,.4185,0;1.3597,1.4149,0;-8.5794,-.6448,0;-10.0381,4.9494,0;-3.885,6.8303,0;-6.2253,2.3569,0;-1.0404,1.9719,0;-6.5041,-1.9728,0;-7.3186,4.9574,0;-4.3625,4.1531,0;-3.8236,1.807,0;-2.3173,-2.4341,0;-2.9576,-2.7342,0;-3.2577,-2.0939,0;1.0033,3.3177,0;1.9417,2.9719,0;-10.3819,-1.351,0;-10.2179,-.3646,0;-10.6246,6.5047,0;-9.6872,6.8532,0;-5.3157,7.6766,0;-5.8208,6.8135,0;-7.6837,1.084,0;-7.8622,2.0679,0;-1.1407,-1.5305,0;.9521,-1.8113,0;-7.9679,-4.8767,0;-10.2866,2.2784,0;-1.1148,3.9879,0;2.9122,.4164,0;-10.5149,-3.3615,0;-11.5876,3.9463,0;-1.1709,6.9509,0;-6.8775,-.1475,0;-5.3753,-3.4333,0;-7.7891,6.3664,0;1.4983,4.4674,0;-11.604,-1.08,0;-10.9974,7.6997,0;-6.4283,8.2501,0;-8.9256,.9268,0;

Duplicates ChEBI29111_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29111_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29111_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29111_s0.sdf

Formula	C₃₂H₅₅NO₂₆
MW	869.78
InChIKey	JMTBNWRTXSLTIC-NSJMMFDCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	114
Number_Heavy_Atoms	59
Number_Rings	5
Number_Bonds	118
Rotat_Bonds	31
Unbranched_Chain	2
Chiral_Centers	25
ONatoms	27
HB_Donor	17
HB_Acceptor	17
OpenEye_HB_Donors	17
OpenEye_HB_Acceptors	26
Lipinski_HB_Donors	17
Lipinski_HB_Acceptors	27
Lipinski_Violations	3
XLogP3	0
XLogP	-8.73
logP	-11.3899
PSA	435.85
MR	176.724
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1127.53187
PM7_Total_Energy_ev	-12536.8687
PM7_Electronic_Energy_ev	-162834.22194
PM7_Dipole_Debye	8.05637
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.32
PM7_LUMO_Energy_ev	0.333
PM7_COSMO_Area_square_ang	659.86
PM7_COSMO_Volue_cubic_ang	938.95
PM7_Electron_Affinity_ev	-0.333
PM7_Ionization_Energy_ev	10.32
PM7_Energy_Gap_ev	10.653
PM7_Global_Hardness_ev	5.3265
PM7_Global_Softness_ev	0.18774054257016803
PM7_Chemical_Potential_ev	-4.9935
PM7_Electronigativity_ev	4.9935
PM7_Back_Donation_Energy_ev	-1.331625
PM7_Electrophilicity_ev	2.3406591805125316
OPENEYE_Name	~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-2-[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-[(2~{R},3~{S},4~{S},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2~{S},3~{S},4~{S},5~{S},6~{R})-2,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide
SMILES	C(=O)(C)NC1C(C(C(OC1OC2C(C(C(OC2OC3C(C(C(OC3OC4C(C(C(OC4O)CO)O)O)CO)O)O)CO)O)OC5C(C(C(C(O5)CO)O)O)O)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@H](O[C@@H]2[C@H](O[C@@H]([C@H]([C@@H]2O)O)CO)O[C@@H]2[C@@H](O)O[C@@H]([C@H]([C@@H]2O)O)CO)[C@H]([C@H]([C@@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O
InChI	1/C32H55NO26/c1-7(39)33-13-19(45)14(40)9(3-35)52-29(13)59-27-24(56-30-23(49)20(46)15(41)10(4-36)53-30)18(44)12(6-38)55-32(27)58-26-22(48)17(43)11(5-37)54-31(26)57-25-21(47)16(42)8(2-34)51-28(25)50/h8-32,34-38,40-50H,2-6H2,1H3,(H,33,39)/f/h33H
InChI_3D	1S/C32H55NO26/c1-7(39)33-13-19(45)14(40)9(3-35)52-29(13)59-27-24(56-30-23(49)20(46)15(41)10(4-36)53-30)18(44)12(6-38)55-32(27)58-26-22(48)17(43)11(5-37)54-31(26)57-25-21(47)16(42)8(2-34)51-28(25)50/h8-32,34-38,40-50H,2-6H2,1H3,(H,33,39)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20+,21+,22+,23+,24+,25+,26+,27+,28+,29-,30-,31-,32-/m1/s1
AuxInfo	1/1/N:27,30,28,29,31,32,1,19,17,18,20,21,2,8,9,10,11,12,3,4,5,6,13,7,14,15,16,24,22,23,25,26,33,53,51,52,54,55,34,44,45,46,47,48,40,41,42,43,49,50,37,35,36,38,39,56,58,59,57/F:m/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;;;s3;s4;s5;s6;s7;s4;s5;s6;s7;s8;s9;s10;s11;s12;s2;s13;s14;s15;s16;s1;s17;s18;s19;s20;s21;s1s2;d1;s17s22;s18s23;s19s24;s20s25;s21s26;s3;s4;s5;s6;s8;s9;s10;s11;s12;s13;s24;s28;s29;s30;s31;s32;s7s23;s16s22;s14s25;s15s26;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;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;s55;/rC:-2.4473,-1.3237,0;-.8675,.4975,0;;-8.259,-2.8511,0;-8.6742,3.5385,0;-2.7308,5.2432,0;-5.1792,.3881,0;.8675,.4975,0;-8.9099,-2.092,0;-9.5431,4.0334,0;-3.0683,6.1846,0;-6.0481,.8831,0;-7.275,-2.6726,0;-7.8081,4.0385,0;-3.3729,4.4766,0;-4.3131,.8882,0;.8675,1.5027,0;-8.5736,-1.1448,0;-9.5461,5.0386,0;-4.0579,6.3611,0;-6.0511,1.8883,0;-.8675,1.5027,0;-6.9386,-1.7254,0;-7.8111,5.0437,0;-4.3625,4.6531,0;-4.3161,1.8933,0;-2.7875,-2.264,0;1.4725,3.1448,0;-10.2999,-.8578,0;-10.1559,6.6789,0;-5.5682,7.245,0;-7.773,1.5759,0;-1.4629,-1.1481,0;-3.0916,-.5589,0;0,2.0104,0;-7.5862,-.9567,0;-8.6801,5.5489,0;-4.71,5.5962,0;-5.1851,2.3985,0;1.1236,-1.3417,0;-7.6491,-4.4915,0;-9.7938,2.1935,0;-1.6073,3.9015,0;2.5912,.7997,0;-10.0217,-3.4435,0;-11.2677,4.3306,0;-1.3437,6.4818,0;-6.3856,-.0583,0;-5.5495,-2.9647,0;-7.4681,5.9831,0;1.8182,4.0831,0;-11.2863,-.6938,0;-10.5044,7.6163,0;-6.4313,7.7501,0;-8.7569,1.3975,0;-6.2988,-.9568,0;-2.5903,1.1954,0;-6.0853,4.3458,0;-3.9731,2.8327,0;-1.36,.5838,0;-.321,-.3833,0;-8.6897,-3.105,0;-8.352,3.1561,0;-2.2971,5.492,0;-4.857,.0057,0;1.0376,.0273,0;-9.3451,-1.8458,0;-9.7119,3.5627,0;-3.0668,6.6846,0;-6.5409,.968,0;-7.272,-3.1726,0;-7.6367,3.5688,0;-2.9399,4.2265,0;-4.1416,.4185,0;1.3597,1.4149,0;-8.5794,-.6448,0;-10.0381,4.9494,0;-3.885,6.8303,0;-6.2253,2.3569,0;-1.0404,1.9719,0;-6.5041,-1.9728,0;-7.3186,4.9574,0;-4.3625,4.1531,0;-3.8236,1.807,0;-2.3173,-2.4341,0;-2.9576,-2.7342,0;-3.2577,-2.0939,0;1.0033,3.3177,0;1.9417,2.9719,0;-10.3819,-1.351,0;-10.2179,-.3646,0;-10.6246,6.5047,0;-9.6872,6.8532,0;-5.3157,7.6766,0;-5.8208,6.8135,0;-7.6837,1.084,0;-7.8622,2.0679,0;-1.1407,-1.5305,0;.9521,-1.8113,0;-7.9679,-4.8767,0;-10.2866,2.2784,0;-1.1148,3.9879,0;2.9122,.4164,0;-10.5149,-3.3615,0;-11.5876,3.9463,0;-1.1709,6.9509,0;-6.8775,-.1475,0;-5.3753,-3.4333,0;-7.7891,6.3664,0;1.4983,4.4674,0;-11.604,-1.08,0;-10.9974,7.6997,0;-6.4283,8.2501,0;-8.9256,.9268,0;
Duplicates	ChEBI29111_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29111_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29111_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29111_s0.sdf