CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30248_s0 (8855)

Formula C₂₆H₄₅NO₂₁

MW 707.64

InChIKey AXQLFFDZXPOFPO-LELJVTLKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 93

Number_Heavy_Atoms 48

Number_Rings 4

Number_Bonds 96

Rotat_Bonds 25

Unbranched_Chain 2

Chiral_Centers 20

ONatoms 22

HB_Donor 14

HB_Acceptor 14

OpenEye_HB_Donors 14

OpenEye_HB_Acceptors 21

Lipinski_HB_Donors 14

Lipinski_HB_Acceptors 22

Lipinski_Violations 3

XLogP3 0

XLogP -7.67

logP -9.2141

PSA 356.7

MR 144.34

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -891.20294

PM7_Total_Energy_ev -10187.75351

PM7_Electronic_Energy_ev -109960.6782

PM7_Dipole_Debye 9.55261

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.016

PM7_LUMO_Energy_ev 0.48

PM7_COSMO_Area_square_ang 606.62

PM7_COSMO_Volue_cubic_ang 777.03

PM7_Electron_Affinity_ev -0.48

PM7_Ionization_Energy_ev 10.016

PM7_Energy_Gap_ev 10.496

PM7_Global_Hardness_ev 5.248

PM7_Global_Softness_ev 0.19054878048780488

PM7_Chemical_Potential_ev -4.768

PM7_Electronigativity_ev 4.768

PM7_Back_Donation_Energy_ev -1.312

PM7_Electrophilicity_ev 2.1659512195121953

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

SMILES C(=O)(C)NC1C(C(C(OC1OC2C(C(OC(C2O)OC3C(C(C(OC3CO)O)O)O)CO)O)CO)O)OC4C(C(C(C(O4)CO)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]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O

InChI 1/C26H45NO21/c1-6(32)27-11-21(47-25-18(39)15(36)12(33)7(2-28)44-25)13(34)8(3-29)43-24(11)48-22-14(35)9(4-30)45-26(19(22)40)46-20-10(5-31)42-23(41)17(38)16(20)37/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/f/h27H

InChI_3D 1S/C26H45NO21/c1-6(32)27-11-21(47-25-18(39)15(36)12(33)7(2-28)44-25)13(34)8(3-29)43-24(11)48-22-14(35)9(4-30)45-26(19(22)40)46-20-10(5-31)42-23(41)17(38)16(20)37/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/t7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+/m1/s1

AuxInfo 1/1/N:22,24,23,25,26,1,15,14,16,17,2,8,7,9,4,5,12,11,13,10,3,6,19,18,20,21,27,43,42,44,45,28,36,35,37,33,34,39,38,40,41,32,29,30,31,48,46,47/F:m/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;;s3;s4;s6;s5;s4;s5;s6;s7;s8;s9;s10;s2;s12;s11;s13;s1;s14;s15;s16;s17;s1s2;d1;s14s18;s15s20;s16s21;s17s19;s4;s5;s7;s8;s9;s11;s12;s13;s19;s23;s24;s25;s26;s3s20;s6s18;s10s21;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;/rC:-.8186,-1.9129,0;-.8675,.4975,0;;3.0893,-3.2302,0;-6.0847,4.9966,0;-4.3131,.8882,0;.8675,.4975,0;3.738,-2.4692,0;-5.1762,.3831,0;-6.9507,4.4966,0;2.1048,-3.0546,0;-6.0788,5.9966,0;-4.3132,1.8882,0;.8675,1.5027,0;3.3989,-1.5229,0;-6.0482,.8831,0;-7.8198,5.0018,0;-.8675,1.5027,0;-6.9479,6.5018,0;1.7656,-2.1083,0;-5.1852,2.3882,0;-1.1588,-2.8533,0;1.4725,3.1448,0;5.1243,-1.2309,0;-7.7737,1.1752,0;-9.5435,5.3039,0;-1.4629,-1.1481,0;.1659,-1.7374,0;0,2.0104,0;2.411,-1.3377,0;-6.0571,1.8882,0;-7.8228,6.0069,0;2.4843,-4.8723,0;-4.3601,5.2938,0;2.5912,.7997,0;4.8537,-3.8174,0;-4.0449,-.952,0;.3802,-3.3517,0;-5.4739,7.6387,0;-3.7179,3.5338,0;-7.5854,7.2722,0;1.8182,4.0831,0;6.1103,-1.064,0;-8.7597,1.3421,0;-10.5285,5.4766,0;1.1236,-1.3417,0;-2.5903,1.1954,0;-5.8272,3.1549,0;-1.36,.5838,0;-.321,-.3833,0;3.5208,-3.4827,0;-5.9146,4.5264,0;-4.1403,.419,0;1.0376,.0273,0;4.1725,-2.2217,0;-5.4961,-.0012,0;-7.2729,4.1142,0;2.1033,-3.5546,0;-5.5868,5.9074,0;-3.8207,1.8019,0;1.3597,1.4149,0;3.4033,-1.0229,0;-6.2169,.4125,0;-7.9912,4.5321,0;-1.0404,1.9719,0;-6.6246,6.8832,0;1.3319,-2.3571,0;-4.8641,2.7716,0;-.6886,-3.0234,0;-1.629,-2.6832,0;-1.3289,-3.3234,0;1.0033,3.3177,0;1.9417,2.9719,0;5.2078,-1.7239,0;5.0409,-.7379,0;-7.8571,.6822,0;-7.6903,1.6682,0;-9.6298,4.8114,0;-9.4572,5.7964,0;-1.9551,-1.2359,0;2.8042,-5.2566,0;-4.0402,4.9095,0;2.9122,.4164,0;5.3467,-3.734,0;-4.2136,-1.4227,0;.2073,-3.8209,0;-4.9811,7.7236,0;-3.2256,3.6216,0;-8.0784,7.1888,0;1.4983,4.4674,0;6.4291,-1.4492,0;-9.0784,.9568,0;-10.8495,5.0933,0;

Duplicates ChEBI30248_s0;ChEBI53481;ChEBI148237;ChEBI152440;ChEBI153565

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30248_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30248_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30248_s0.sdf

Formula	C₂₆H₄₅NO₂₁
MW	707.64
InChIKey	AXQLFFDZXPOFPO-LELJVTLKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	93
Number_Heavy_Atoms	48
Number_Rings	4
Number_Bonds	96
Rotat_Bonds	25
Unbranched_Chain	2
Chiral_Centers	20
ONatoms	22
HB_Donor	14
HB_Acceptor	14
OpenEye_HB_Donors	14
OpenEye_HB_Acceptors	21
Lipinski_HB_Donors	14
Lipinski_HB_Acceptors	22
Lipinski_Violations	3
XLogP3	0
XLogP	-7.67
logP	-9.2141
PSA	356.7
MR	144.34
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-891.20294
PM7_Total_Energy_ev	-10187.75351
PM7_Electronic_Energy_ev	-109960.6782
PM7_Dipole_Debye	9.55261
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.016
PM7_LUMO_Energy_ev	0.48
PM7_COSMO_Area_square_ang	606.62
PM7_COSMO_Volue_cubic_ang	777.03
PM7_Electron_Affinity_ev	-0.48
PM7_Ionization_Energy_ev	10.016
PM7_Energy_Gap_ev	10.496
PM7_Global_Hardness_ev	5.248
PM7_Global_Softness_ev	0.19054878048780488
PM7_Chemical_Potential_ev	-4.768
PM7_Electronigativity_ev	4.768
PM7_Back_Donation_Energy_ev	-1.312
PM7_Electrophilicity_ev	2.1659512195121953
OPENEYE_Name	~{N}-[(2~{S},3~{R},4~{R},5~{S},6~{R})-2-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2~{R},3~{S},4~{R},5~{R},6~{S})-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]acetamide
SMILES	C(=O)(C)NC1C(C(C(OC1OC2C(C(OC(C2O)OC3C(C(C(OC3CO)O)O)O)CO)O)CO)O)OC4C(C(C(C(O4)CO)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]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O
InChI	1/C26H45NO21/c1-6(32)27-11-21(47-25-18(39)15(36)12(33)7(2-28)44-25)13(34)8(3-29)43-24(11)48-22-14(35)9(4-30)45-26(19(22)40)46-20-10(5-31)42-23(41)17(38)16(20)37/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/f/h27H
InChI_3D	1S/C26H45NO21/c1-6(32)27-11-21(47-25-18(39)15(36)12(33)7(2-28)44-25)13(34)8(3-29)43-24(11)48-22-14(35)9(4-30)45-26(19(22)40)46-20-10(5-31)42-23(41)17(38)16(20)37/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/t7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+/m1/s1
AuxInfo	1/1/N:22,24,23,25,26,1,15,14,16,17,2,8,7,9,4,5,12,11,13,10,3,6,19,18,20,21,27,43,42,44,45,28,36,35,37,33,34,39,38,40,41,32,29,30,31,48,46,47/F:m/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;;s3;s4;s6;s5;s4;s5;s6;s7;s8;s9;s10;s2;s12;s11;s13;s1;s14;s15;s16;s17;s1s2;d1;s14s18;s15s20;s16s21;s17s19;s4;s5;s7;s8;s9;s11;s12;s13;s19;s23;s24;s25;s26;s3s20;s6s18;s10s21;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;/rC:-.8186,-1.9129,0;-.8675,.4975,0;;3.0893,-3.2302,0;-6.0847,4.9966,0;-4.3131,.8882,0;.8675,.4975,0;3.738,-2.4692,0;-5.1762,.3831,0;-6.9507,4.4966,0;2.1048,-3.0546,0;-6.0788,5.9966,0;-4.3132,1.8882,0;.8675,1.5027,0;3.3989,-1.5229,0;-6.0482,.8831,0;-7.8198,5.0018,0;-.8675,1.5027,0;-6.9479,6.5018,0;1.7656,-2.1083,0;-5.1852,2.3882,0;-1.1588,-2.8533,0;1.4725,3.1448,0;5.1243,-1.2309,0;-7.7737,1.1752,0;-9.5435,5.3039,0;-1.4629,-1.1481,0;.1659,-1.7374,0;0,2.0104,0;2.411,-1.3377,0;-6.0571,1.8882,0;-7.8228,6.0069,0;2.4843,-4.8723,0;-4.3601,5.2938,0;2.5912,.7997,0;4.8537,-3.8174,0;-4.0449,-.952,0;.3802,-3.3517,0;-5.4739,7.6387,0;-3.7179,3.5338,0;-7.5854,7.2722,0;1.8182,4.0831,0;6.1103,-1.064,0;-8.7597,1.3421,0;-10.5285,5.4766,0;1.1236,-1.3417,0;-2.5903,1.1954,0;-5.8272,3.1549,0;-1.36,.5838,0;-.321,-.3833,0;3.5208,-3.4827,0;-5.9146,4.5264,0;-4.1403,.419,0;1.0376,.0273,0;4.1725,-2.2217,0;-5.4961,-.0012,0;-7.2729,4.1142,0;2.1033,-3.5546,0;-5.5868,5.9074,0;-3.8207,1.8019,0;1.3597,1.4149,0;3.4033,-1.0229,0;-6.2169,.4125,0;-7.9912,4.5321,0;-1.0404,1.9719,0;-6.6246,6.8832,0;1.3319,-2.3571,0;-4.8641,2.7716,0;-.6886,-3.0234,0;-1.629,-2.6832,0;-1.3289,-3.3234,0;1.0033,3.3177,0;1.9417,2.9719,0;5.2078,-1.7239,0;5.0409,-.7379,0;-7.8571,.6822,0;-7.6903,1.6682,0;-9.6298,4.8114,0;-9.4572,5.7964,0;-1.9551,-1.2359,0;2.8042,-5.2566,0;-4.0402,4.9095,0;2.9122,.4164,0;5.3467,-3.734,0;-4.2136,-1.4227,0;.2073,-3.8209,0;-4.9811,7.7236,0;-3.2256,3.6216,0;-8.0784,7.1888,0;1.4983,4.4674,0;6.4291,-1.4492,0;-9.0784,.9568,0;-10.8495,5.0933,0;
Duplicates	ChEBI30248_s0;ChEBI53481;ChEBI148237;ChEBI152440;ChEBI153565
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30248_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30248_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30248_s0.sdf