CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188319 (102664)

Formula C₂₆H₄₅NO₂₁

MW 707.64

InChIKey ANPUOEHHKRCFGW-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 -882.30337

PM7_Total_Energy_ev -10187.57354

PM7_Electronic_Energy_ev -109463.69473

PM7_Dipole_Debye 4.31186

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.149

PM7_LUMO_Energy_ev 0.689

PM7_COSMO_Area_square_ang 609.55

PM7_COSMO_Volue_cubic_ang 775.38

PM7_Electron_Affinity_ev -0.689

PM7_Ionization_Energy_ev 10.149

PM7_Energy_Gap_ev 10.838

PM7_Global_Hardness_ev 5.419

PM7_Global_Softness_ev 0.18453589223103894

PM7_Chemical_Potential_ev -4.73

PM7_Electronigativity_ev 4.73

PM7_Back_Donation_Energy_ev -1.35475

PM7_Electrophilicity_ev 2.0643015316479056

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

SMILES C(=O)(C)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)O)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)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)NC(=O)C)O)[C@@H]([C@@H]([C@H]1O)O[C@H]1O[C@@H](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)O

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

InChI_3D 1S/C26H45NO21/c1-6(32)27-11-15(36)20(10(5-31)42-23(11)41)46-25-18(39)22(14(35)8(3-29)44-25)48-26-19(40)21(13(34)9(4-30)45-26)47-24-17(38)16(37)12(33)7(2-28)43-24/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+/m0/s1

AuxInfo 1/1/N:22,23,25,24,26,1,14,16,15,17,2,7,8,9,3,4,11,13,12,10,5,6,18,19,21,20,27,42,44,43,45,28,35,36,37,33,34,38,40,39,41,32,29,31,30,48,46,47/F:m/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;;s4;s5;s6;s3;s4;s5;s6;s7;s8;s9;s10;s2;s11;s12;s13;s1;s14;s15;s16;s17;s1s2;d1;s14s19;s15s20;s16s21;s17s18;s3;s4;s7;s8;s9;s11;s12;s13;s18;s23;s24;s25;s26;s5s19;s6s20;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:-2.4473,-1.3237,0;-.8675,.4975,0;;4.4462,8.6641,0;7.1053,5.0715,0;5.3113,.9776,0;5.3063,9.1744,0;7.9757,4.5791,0;5.3172,-.0224,0;.8675,.4975,0;4.4522,7.6641,0;6.2407,4.5688,0;4.4452,1.4776,0;6.1812,8.6795,0;7.9817,3.574,0;4.4481,-.5276,0;.8675,1.5027,0;-.8675,1.5027,0;5.3271,7.1693,0;6.2467,3.5637,0;3.5762,.9724,0;-3.0916,-.5589,0;7.9084,8.3978,0;8.5964,1.9355,0;3.3325,-1.8759,0;1.4725,3.1448,0;-1.4629,-1.1481,0;-2.7875,-2.264,0;6.1961,7.6745,0;7.1172,3.0611,0;3.5732,-.0327,0;0,2.0104,0;1.1236,-1.3417,0;2.7252,8.3466,0;4.1669,10.5027,0;8.5613,6.2283,0;7.0391,.2899,0;3.8667,6.015,0;4.5188,4.2564,0;3.3177,2.8159,0;-2.5903,1.1954,0;8.8954,8.2368,0;8.9477,.9992,0;2.695,-2.6463,0;1.8182,4.0831,0;5.9737,6.4065,0;5.9065,2.6233,0;2.5912,.7997,0;-1.36,.5838,0;-.321,-.3833,0;4.2705,9.1323,0;7.424,5.4567,0;5.804,.8927,0;5.6239,9.5605,0;8.4687,4.4957,0;5.49,-.4915,0;1.0376,.0273,0;3.9592,7.7475,0;6.0678,5.038,0;4.7662,1.8609,0;6.3471,9.1512,0;8.4734,3.6647,0;4.7714,-.909,0;1.3597,1.4149,0;-1.0404,1.9719,0;5.0084,6.7841,0;5.7539,3.6485,0;3.4047,1.4421,0;-3.474,-.881,0;-2.7092,-.2367,0;-3.4137,-.1765,0;7.9889,8.8913,0;7.8279,7.9043,0;9.0645,2.1111,0;8.1283,1.7598,0;3.7178,-2.1946,0;2.9473,-1.5571,0;1.0033,3.3177,0;1.9417,2.9719,0;-1.1407,-1.5305,0;.9521,-1.8113,0;2.4008,8.7271,0;4.3328,10.9743,0;9.053,6.319,0;7.3623,-.0915,0;3.375,5.9242,0;4.1955,4.6378,0;3.4877,3.2861,0;-2.9125,1.5778,0;9.2118,8.6239,0;9.4409,.9173,0;2.8693,-3.115,0;1.4983,4.4674,0;

Duplicates ChEBI188319

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188319.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188319.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188319.sdf

Formula	C₂₆H₄₅NO₂₁
MW	707.64
InChIKey	ANPUOEHHKRCFGW-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	-882.30337
PM7_Total_Energy_ev	-10187.57354
PM7_Electronic_Energy_ev	-109463.69473
PM7_Dipole_Debye	4.31186
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.149
PM7_LUMO_Energy_ev	0.689
PM7_COSMO_Area_square_ang	609.55
PM7_COSMO_Volue_cubic_ang	775.38
PM7_Electron_Affinity_ev	-0.689
PM7_Ionization_Energy_ev	10.149
PM7_Energy_Gap_ev	10.838
PM7_Global_Hardness_ev	5.419
PM7_Global_Softness_ev	0.18453589223103894
PM7_Chemical_Potential_ev	-4.73
PM7_Electronigativity_ev	4.73
PM7_Back_Donation_Energy_ev	-1.35475
PM7_Electrophilicity_ev	2.0643015316479056
OPENEYE_Name	~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-5-[(2~{R},3~{R},4~{R},5~{S},6~{S})-4-[(2~{R},3~{R},4~{R},5~{S},6~{S})-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide
SMILES	C(=O)(C)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)O)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)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)NC(=O)C)O)[C@@H]([C@@H]([C@H]1O)O[C@H]1O[C@@H](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)O
InChI	1/C26H45NO21/c1-6(32)27-11-15(36)20(10(5-31)42-23(11)41)46-25-18(39)22(14(35)8(3-29)44-25)48-26-19(40)21(13(34)9(4-30)45-26)47-24-17(38)16(37)12(33)7(2-28)43-24/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/f/h27H
InChI_3D	1S/C26H45NO21/c1-6(32)27-11-15(36)20(10(5-31)42-23(11)41)46-25-18(39)22(14(35)8(3-29)44-25)48-26-19(40)21(13(34)9(4-30)45-26)47-24-17(38)16(37)12(33)7(2-28)43-24/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+/m0/s1
AuxInfo	1/1/N:22,23,25,24,26,1,14,16,15,17,2,7,8,9,3,4,11,13,12,10,5,6,18,19,21,20,27,42,44,43,45,28,35,36,37,33,34,38,40,39,41,32,29,31,30,48,46,47/F:m/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;;s4;s5;s6;s3;s4;s5;s6;s7;s8;s9;s10;s2;s11;s12;s13;s1;s14;s15;s16;s17;s1s2;d1;s14s19;s15s20;s16s21;s17s18;s3;s4;s7;s8;s9;s11;s12;s13;s18;s23;s24;s25;s26;s5s19;s6s20;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:-2.4473,-1.3237,0;-.8675,.4975,0;;4.4462,8.6641,0;7.1053,5.0715,0;5.3113,.9776,0;5.3063,9.1744,0;7.9757,4.5791,0;5.3172,-.0224,0;.8675,.4975,0;4.4522,7.6641,0;6.2407,4.5688,0;4.4452,1.4776,0;6.1812,8.6795,0;7.9817,3.574,0;4.4481,-.5276,0;.8675,1.5027,0;-.8675,1.5027,0;5.3271,7.1693,0;6.2467,3.5637,0;3.5762,.9724,0;-3.0916,-.5589,0;7.9084,8.3978,0;8.5964,1.9355,0;3.3325,-1.8759,0;1.4725,3.1448,0;-1.4629,-1.1481,0;-2.7875,-2.264,0;6.1961,7.6745,0;7.1172,3.0611,0;3.5732,-.0327,0;0,2.0104,0;1.1236,-1.3417,0;2.7252,8.3466,0;4.1669,10.5027,0;8.5613,6.2283,0;7.0391,.2899,0;3.8667,6.015,0;4.5188,4.2564,0;3.3177,2.8159,0;-2.5903,1.1954,0;8.8954,8.2368,0;8.9477,.9992,0;2.695,-2.6463,0;1.8182,4.0831,0;5.9737,6.4065,0;5.9065,2.6233,0;2.5912,.7997,0;-1.36,.5838,0;-.321,-.3833,0;4.2705,9.1323,0;7.424,5.4567,0;5.804,.8927,0;5.6239,9.5605,0;8.4687,4.4957,0;5.49,-.4915,0;1.0376,.0273,0;3.9592,7.7475,0;6.0678,5.038,0;4.7662,1.8609,0;6.3471,9.1512,0;8.4734,3.6647,0;4.7714,-.909,0;1.3597,1.4149,0;-1.0404,1.9719,0;5.0084,6.7841,0;5.7539,3.6485,0;3.4047,1.4421,0;-3.474,-.881,0;-2.7092,-.2367,0;-3.4137,-.1765,0;7.9889,8.8913,0;7.8279,7.9043,0;9.0645,2.1111,0;8.1283,1.7598,0;3.7178,-2.1946,0;2.9473,-1.5571,0;1.0033,3.3177,0;1.9417,2.9719,0;-1.1407,-1.5305,0;.9521,-1.8113,0;2.4008,8.7271,0;4.3328,10.9743,0;9.053,6.319,0;7.3623,-.0915,0;3.375,5.9242,0;4.1955,4.6378,0;3.4877,3.2861,0;-2.9125,1.5778,0;9.2118,8.6239,0;9.4409,.9173,0;2.8693,-3.115,0;1.4983,4.4674,0;
Duplicates	ChEBI188319
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188319.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188319.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188319.sdf