CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190838 (104721)

Formula C₂₆H₄₅NO₂₀

MW 691.64

InChIKey DLJLMAWPOOWMRF-LELJVTLKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 92

Number_Heavy_Atoms 47

Number_Rings 3

Number_Bonds 94

Rotat_Bonds 27

Unbranched_Chain 2

Chiral_Centers 19

ONatoms 21

HB_Donor 13

HB_Acceptor 14

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 20

Lipinski_HB_Donors 13

Lipinski_HB_Acceptors 21

Lipinski_Violations 3

XLogP3 0

XLogP -6.73

logP -8.3439

PSA 344.31

MR 144.407

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -854.2747

PM7_Total_Energy_ev -9892.52183

PM7_Electronic_Energy_ev -114918.09113

PM7_Dipole_Debye 6.56297

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.932

PM7_LUMO_Energy_ev 0.112

PM7_COSMO_Area_square_ang 551.21

PM7_COSMO_Volue_cubic_ang 777.53

PM7_Electron_Affinity_ev -0.112

PM7_Ionization_Energy_ev 9.932

PM7_Energy_Gap_ev 10.044

PM7_Global_Hardness_ev 5.022

PM7_Global_Softness_ev 0.19912385503783353

PM7_Chemical_Potential_ev -4.91

PM7_Electronigativity_ev 4.91

PM7_Back_Donation_Energy_ev -1.2555

PM7_Electrophilicity_ev 2.400248904818797

OPENEYE_Name ~{N}-[(2~{R},3~{R},4~{R},5~{R},6~{R})-2-[(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(1~{R},2~{R},3~{R})-1-[(1~{R})-1,2-dihydroxyethyl]-2,3-dihydroxy-4-oxo-butoxy]-5-hydroxy-6-(hydroxymethyl)-3-[(2~{S},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide

SMILES C(=O)C(C(C(C(CO)O)OC1C(C(C(C(O1)CO)O)OC2C(C(C(C(O2)CO)O)O)NC(=O)C)OC3C(C(C(C(O3)C)O)O)O)O)O

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

InChI 1/C26H45NO20/c1-7-14(35)19(40)20(41)25(42-7)47-23-22(46-24-13(27-8(2)32)18(39)16(37)11(5-30)43-24)17(38)12(6-31)44-26(23)45-21(10(34)4-29)15(36)9(33)3-28/h3,7,9-26,29-31,33-41H,4-6H2,1-2H3,(H,27,32)/f/h27H

InChI_3D 1S/C26H45NO20/c1-7-14(35)19(40)20(41)25(42-7)47-23-22(46-24-13(27-8(2)32)18(39)16(37)11(5-30)43-24)17(38)12(6-31)44-26(23)45-21(10(34)4-29)15(36)9(33)3-28/h3,7,9-26,29-31,33-41H,4-6H2,1-2H3,(H,27,32)/t7-,9-,10+,11+,12+,13+,14+,15+,16-,17-,18+,19+,20-,21+,22-,23+,24+,25-,26-/m0/s1

AuxInfo 1/1/N:19,18,1,22,20,21,12,2,23,24,13,14,3,8,25,7,9,4,5,10,26,6,11,15,16,17,27,28,41,39,40,29,42,43,36,44,35,37,33,34,38,30,31,32,47,45,46/F:m/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s4;s5;s6;s5;s6;s8;s7;s9;s3;s10;s11;s2;s12;s13;s14;;s1;s22;s23;s24s25;s2s3;d1;d2;s12s16;s13s15;s14s17;s4;s5;s7;s8;s9;s10;s20;s21;s22;s23;s24;s25;s6s15;s11s16;s17s26;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;/rC:-7.7741,2.8339,0;-.8186,-1.9129,0;-.8675,.4975,0;;-.7872,6.9506,0;-2.8364,1.1515,0;.8675,.4975,0;.0832,6.4583,0;-3.6995,.6465,0;-1.6518,6.448,0;-2.8365,2.1516,0;.0891,5.4531,0;.8675,1.5027,0;-4.5715,1.1465,0;-.8675,1.5027,0;-1.6459,5.4428,0;-3.7085,2.6516,0;-1.1588,-2.8533,0;1.8101,5.7705,0;1.2132,2.441,0;-5.162,-.5009,0;-5.3494,6.1687,0;-7.0074,3.4759,0;-4.7073,5.402,0;-6.2407,4.118,0;-5.474,4.76,0;-1.4629,-1.1481,0;-7.6014,1.8489,0;.1659,-1.7374,0;-.7754,4.9403,0;0,2.0104,0;-4.5804,2.1516,0;1.1236,-1.3417,0;-1.9187,8.2856,0;2.5912,.7997,0;.6688,8.1074,0;-3.053,-.1164,0;-1.9975,7.3863,0;1.5589,3.3794,0;-5.4994,-1.4422,0;-5.9914,6.9354,0;-6.3654,2.7093,0;-4.0653,4.6353,0;-6.8827,4.8847,0;-1.852,1.3271,0;-2.2412,3.7972,0;-4.832,3.9933,0;-8.2438,3.0054,0;-1.36,.5838,0;-.321,-.3833,0;-.4685,7.3359,0;-2.6636,.6824,0;1.0376,.0273,0;.5762,6.3748,0;-4.0194,.2622,0;-2.1438,6.3588,0;-2.344,2.0652,0;.2647,4.9849,0;1.3597,1.4149,0;-5.0645,1.23,0;-1.0404,1.9719,0;-2.1386,5.5277,0;-3.3874,3.0349,0;-.6886,-3.0234,0;-1.629,-2.6832,0;-1.3289,-3.3234,0;1.7194,6.2622,0;1.9008,5.2788,0;2.3018,5.8612,0;1.6824,2.2682,0;.744,2.6139,0;-4.6913,-.6696,0;-5.6327,-.3322,0;-5.7327,5.8477,0;-4.966,6.4897,0;-7.3284,3.8593,0;-4.324,5.723,0;-5.9197,3.7346,0;-5.795,5.1433,0;-1.9551,-1.2359,0;1.6161,-1.2553,0;-1.75,8.7563,0;2.9122,.4164,0;1.1605,8.198,0;-3.2218,-.5871,0;-2.4903,7.4712,0;2.0517,3.4643,0;-5.1762,-1.8237,0;-6.4839,6.8491,0;-6.5369,2.2396,0;-3.5728,4.7217,0;-7.3752,4.7983,0;

Duplicates ChEBI190838

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190838.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190838.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190838.sdf

Formula	C₂₆H₄₅NO₂₀
MW	691.64
InChIKey	DLJLMAWPOOWMRF-LELJVTLKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	92
Number_Heavy_Atoms	47
Number_Rings	3
Number_Bonds	94
Rotat_Bonds	27
Unbranched_Chain	2
Chiral_Centers	19
ONatoms	21
HB_Donor	13
HB_Acceptor	14
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	20
Lipinski_HB_Donors	13
Lipinski_HB_Acceptors	21
Lipinski_Violations	3
XLogP3	0
XLogP	-6.73
logP	-8.3439
PSA	344.31
MR	144.407
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-854.2747
PM7_Total_Energy_ev	-9892.52183
PM7_Electronic_Energy_ev	-114918.09113
PM7_Dipole_Debye	6.56297
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.932
PM7_LUMO_Energy_ev	0.112
PM7_COSMO_Area_square_ang	551.21
PM7_COSMO_Volue_cubic_ang	777.53
PM7_Electron_Affinity_ev	-0.112
PM7_Ionization_Energy_ev	9.932
PM7_Energy_Gap_ev	10.044
PM7_Global_Hardness_ev	5.022
PM7_Global_Softness_ev	0.19912385503783353
PM7_Chemical_Potential_ev	-4.91
PM7_Electronigativity_ev	4.91
PM7_Back_Donation_Energy_ev	-1.2555
PM7_Electrophilicity_ev	2.400248904818797
OPENEYE_Name	~{N}-[(2~{R},3~{R},4~{R},5~{R},6~{R})-2-[(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(1~{R},2~{R},3~{R})-1-[(1~{R})-1,2-dihydroxyethyl]-2,3-dihydroxy-4-oxo-butoxy]-5-hydroxy-6-(hydroxymethyl)-3-[(2~{S},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide
SMILES	C(=O)C(C(C(C(CO)O)OC1C(C(C(C(O1)CO)O)OC2C(C(C(C(O2)CO)O)O)NC(=O)C)OC3C(C(C(C(O3)C)O)O)O)O)O
Canonical_SMILES	OC[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[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)O)O
InChI	1/C26H45NO20/c1-7-14(35)19(40)20(41)25(42-7)47-23-22(46-24-13(27-8(2)32)18(39)16(37)11(5-30)43-24)17(38)12(6-31)44-26(23)45-21(10(34)4-29)15(36)9(33)3-28/h3,7,9-26,29-31,33-41H,4-6H2,1-2H3,(H,27,32)/f/h27H
InChI_3D	1S/C26H45NO20/c1-7-14(35)19(40)20(41)25(42-7)47-23-22(46-24-13(27-8(2)32)18(39)16(37)11(5-30)43-24)17(38)12(6-31)44-26(23)45-21(10(34)4-29)15(36)9(33)3-28/h3,7,9-26,29-31,33-41H,4-6H2,1-2H3,(H,27,32)/t7-,9-,10+,11+,12+,13+,14+,15+,16-,17-,18+,19+,20-,21+,22-,23+,24+,25-,26-/m0/s1
AuxInfo	1/1/N:19,18,1,22,20,21,12,2,23,24,13,14,3,8,25,7,9,4,5,10,26,6,11,15,16,17,27,28,41,39,40,29,42,43,36,44,35,37,33,34,38,30,31,32,47,45,46/F:m/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s4;s5;s6;s5;s6;s8;s7;s9;s3;s10;s11;s2;s12;s13;s14;;s1;s22;s23;s24s25;s2s3;d1;d2;s12s16;s13s15;s14s17;s4;s5;s7;s8;s9;s10;s20;s21;s22;s23;s24;s25;s6s15;s11s16;s17s26;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;/rC:-7.7741,2.8339,0;-.8186,-1.9129,0;-.8675,.4975,0;;-.7872,6.9506,0;-2.8364,1.1515,0;.8675,.4975,0;.0832,6.4583,0;-3.6995,.6465,0;-1.6518,6.448,0;-2.8365,2.1516,0;.0891,5.4531,0;.8675,1.5027,0;-4.5715,1.1465,0;-.8675,1.5027,0;-1.6459,5.4428,0;-3.7085,2.6516,0;-1.1588,-2.8533,0;1.8101,5.7705,0;1.2132,2.441,0;-5.162,-.5009,0;-5.3494,6.1687,0;-7.0074,3.4759,0;-4.7073,5.402,0;-6.2407,4.118,0;-5.474,4.76,0;-1.4629,-1.1481,0;-7.6014,1.8489,0;.1659,-1.7374,0;-.7754,4.9403,0;0,2.0104,0;-4.5804,2.1516,0;1.1236,-1.3417,0;-1.9187,8.2856,0;2.5912,.7997,0;.6688,8.1074,0;-3.053,-.1164,0;-1.9975,7.3863,0;1.5589,3.3794,0;-5.4994,-1.4422,0;-5.9914,6.9354,0;-6.3654,2.7093,0;-4.0653,4.6353,0;-6.8827,4.8847,0;-1.852,1.3271,0;-2.2412,3.7972,0;-4.832,3.9933,0;-8.2438,3.0054,0;-1.36,.5838,0;-.321,-.3833,0;-.4685,7.3359,0;-2.6636,.6824,0;1.0376,.0273,0;.5762,6.3748,0;-4.0194,.2622,0;-2.1438,6.3588,0;-2.344,2.0652,0;.2647,4.9849,0;1.3597,1.4149,0;-5.0645,1.23,0;-1.0404,1.9719,0;-2.1386,5.5277,0;-3.3874,3.0349,0;-.6886,-3.0234,0;-1.629,-2.6832,0;-1.3289,-3.3234,0;1.7194,6.2622,0;1.9008,5.2788,0;2.3018,5.8612,0;1.6824,2.2682,0;.744,2.6139,0;-4.6913,-.6696,0;-5.6327,-.3322,0;-5.7327,5.8477,0;-4.966,6.4897,0;-7.3284,3.8593,0;-4.324,5.723,0;-5.9197,3.7346,0;-5.795,5.1433,0;-1.9551,-1.2359,0;1.6161,-1.2553,0;-1.75,8.7563,0;2.9122,.4164,0;1.1605,8.198,0;-3.2218,-.5871,0;-2.4903,7.4712,0;2.0517,3.4643,0;-5.1762,-1.8237,0;-6.4839,6.8491,0;-6.5369,2.2396,0;-3.5728,4.7217,0;-7.3752,4.7983,0;
Duplicates	ChEBI190838
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190838.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190838.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190838.sdf