CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179358_s0 (95357)

Formula C₂₂H₂₆O₉

MW 434.44

InChIKey NYWDXRKGBVXINM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 9

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.26

logP 0.6132

PSA 138.07

MR 107.401

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -323.71167

PM7_Total_Energy_ev -5709.77464

PM7_Electronic_Energy_ev -49076.18529

PM7_Dipole_Debye 6.71347

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.927

PM7_LUMO_Energy_ev 0.18

PM7_COSMO_Area_square_ang 418.25

PM7_COSMO_Volue_cubic_ang 503.02

PM7_Electron_Affinity_ev -0.18

PM7_Ionization_Energy_ev 8.927

PM7_Energy_Gap_ev 9.107

PM7_Global_Hardness_ev 4.5535

PM7_Global_Softness_ev 0.21961128802020424

PM7_Chemical_Potential_ev -4.3735

PM7_Electronigativity_ev 4.3735

PM7_Back_Donation_Energy_ev -1.138375

PM7_Electrophilicity_ev 2.100307702865927

OPENEYE_Name (2~{R},3~{R},4~{S},5~{R},6~{R})-5-[[(2~{R},3~{S})-6-hydroxy-2-[(4-hydroxyphenyl)methyl]-2,3-dihydrobenzofuran-3-yl]oxy]-2-(hydroxymethyl)-6-methoxy-tetrahydropyran-3,4-diol

SMILES c1cc(cc2c1C(C(O2)Cc3ccc(cc3)O)OC4C(C(C(OC4OC)CO)O)O)O

Canonical_SMILES CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O[C@@H]1[C@@H](Cc2ccc(cc2)O)Oc2c1ccc(c2)O)O)O

InChI 1/C22H26O9/c1-28-22-21(19(27)18(26)17(10-23)30-22)31-20-14-7-6-13(25)9-15(14)29-16(20)8-11-2-4-12(24)5-3-11/h2-7,9,16-27H,8,10H2,1H3

InChI_3D 1S/C22H26O9/c1-28-22-21(19(27)18(26)17(10-23)30-22)31-20-14-7-6-13(25)9-15(14)29-16(20)8-11-2-4-12(24)5-3-11/h2-7,9,16-27H,8,10H2,1H3/t16-,17-,18+,19+,20+,21-,22-/m1/s1

AuxInfo 1/0/N:20,2,3,5,6,4,1,21,7,22,9,11,12,8,10,17,18,15,14,13,16,19,29,25,26,28,27,31,23,24,30/E:(2,3)(4,5)/rA:57cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1;s2d3;s7d8;s5d6;s4d7;s8;;s14;s14;s13;s15;s16;;s9s17;s18;s10s17;s18s19;s11;s12;s14;s15;s22;s13s16;s19s20;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s22;s22;s25;s26;s27;s28;s29;/rC:.868,-.4978,0;5.1185,3.3201,0;6.2795,2.0309,0;;5.8654,3.9928,0;7.0265,2.7035,0;.868,1.5138,0;1.736,-.0012,0;5.3293,2.3426,0;1.736,1.0058,0;6.8232,3.6879,0;0,1.0058,0;2.6938,-.3125,0;6.0598,-1.8632,0;6.4054,-2.8016,0;5.0753,-1.6876,0;3.2858,.5023,0;5.76,-3.5722,0;4.4299,-2.4582,0;2.6949,-3.453,0;4.5862,1.6734,0;5.1695,-5.2196,0;2.6938,1.3169,0;4.769,-3.4044,0;7.5663,4.3571,0;-.8675,1.5032,0;6.0599,-.1132,0;7.9185,-1.9222,0;4.8321,-6.1609,0;4.2093,-1.1876,0;3.5624,-2.9556,0;.8677,-.9978,0;4.6427,3.4739,0;6.3828,1.5417,0;-.4327,-.2506,0;5.76,4.4816,0;7.5015,2.5477,0;.868,2.0138,0;2.4904,-.7693,0;6.5521,-1.7754,0;6.7276,-3.184,0;5.2468,-1.2179,0;3.6574,.1677,0;6.1938,-3.821,0;4.1089,-2.0749,0;2.9436,-3.8868,0;2.4462,-3.0192,0;2.2611,-3.7017,0;4.9208,1.3018,0;4.2516,2.0449,0;5.6402,-5.3883,0;4.6988,-5.0508,0;7.4623,4.8462,0;-1.2998,1.252,0;6.4929,.1368,0;8.3522,-2.171,0;5.1553,-6.5424,0;

Duplicates ChEBI179358_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179358_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179358_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179358_s0.sdf

Formula	C₂₂H₂₆O₉
MW	434.44
InChIKey	NYWDXRKGBVXINM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	9
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.26
logP	0.6132
PSA	138.07
MR	107.401
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-323.71167
PM7_Total_Energy_ev	-5709.77464
PM7_Electronic_Energy_ev	-49076.18529
PM7_Dipole_Debye	6.71347
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.927
PM7_LUMO_Energy_ev	0.18
PM7_COSMO_Area_square_ang	418.25
PM7_COSMO_Volue_cubic_ang	503.02
PM7_Electron_Affinity_ev	-0.18
PM7_Ionization_Energy_ev	8.927
PM7_Energy_Gap_ev	9.107
PM7_Global_Hardness_ev	4.5535
PM7_Global_Softness_ev	0.21961128802020424
PM7_Chemical_Potential_ev	-4.3735
PM7_Electronigativity_ev	4.3735
PM7_Back_Donation_Energy_ev	-1.138375
PM7_Electrophilicity_ev	2.100307702865927
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{R},6~{R})-5-[[(2~{R},3~{S})-6-hydroxy-2-[(4-hydroxyphenyl)methyl]-2,3-dihydrobenzofuran-3-yl]oxy]-2-(hydroxymethyl)-6-methoxy-tetrahydropyran-3,4-diol
SMILES	c1cc(cc2c1C(C(O2)Cc3ccc(cc3)O)OC4C(C(C(OC4OC)CO)O)O)O
Canonical_SMILES	CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O[C@@H]1[C@@H](Cc2ccc(cc2)O)Oc2c1ccc(c2)O)O)O
InChI	1/C22H26O9/c1-28-22-21(19(27)18(26)17(10-23)30-22)31-20-14-7-6-13(25)9-15(14)29-16(20)8-11-2-4-12(24)5-3-11/h2-7,9,16-27H,8,10H2,1H3
InChI_3D	1S/C22H26O9/c1-28-22-21(19(27)18(26)17(10-23)30-22)31-20-14-7-6-13(25)9-15(14)29-16(20)8-11-2-4-12(24)5-3-11/h2-7,9,16-27H,8,10H2,1H3/t16-,17-,18+,19+,20+,21-,22-/m1/s1
AuxInfo	1/0/N:20,2,3,5,6,4,1,21,7,22,9,11,12,8,10,17,18,15,14,13,16,19,29,25,26,28,27,31,23,24,30/E:(2,3)(4,5)/rA:57cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1;s2d3;s7d8;s5d6;s4d7;s8;;s14;s14;s13;s15;s16;;s9s17;s18;s10s17;s18s19;s11;s12;s14;s15;s22;s13s16;s19s20;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s22;s22;s25;s26;s27;s28;s29;/rC:.868,-.4978,0;5.1185,3.3201,0;6.2795,2.0309,0;;5.8654,3.9928,0;7.0265,2.7035,0;.868,1.5138,0;1.736,-.0012,0;5.3293,2.3426,0;1.736,1.0058,0;6.8232,3.6879,0;0,1.0058,0;2.6938,-.3125,0;6.0598,-1.8632,0;6.4054,-2.8016,0;5.0753,-1.6876,0;3.2858,.5023,0;5.76,-3.5722,0;4.4299,-2.4582,0;2.6949,-3.453,0;4.5862,1.6734,0;5.1695,-5.2196,0;2.6938,1.3169,0;4.769,-3.4044,0;7.5663,4.3571,0;-.8675,1.5032,0;6.0599,-.1132,0;7.9185,-1.9222,0;4.8321,-6.1609,0;4.2093,-1.1876,0;3.5624,-2.9556,0;.8677,-.9978,0;4.6427,3.4739,0;6.3828,1.5417,0;-.4327,-.2506,0;5.76,4.4816,0;7.5015,2.5477,0;.868,2.0138,0;2.4904,-.7693,0;6.5521,-1.7754,0;6.7276,-3.184,0;5.2468,-1.2179,0;3.6574,.1677,0;6.1938,-3.821,0;4.1089,-2.0749,0;2.9436,-3.8868,0;2.4462,-3.0192,0;2.2611,-3.7017,0;4.9208,1.3018,0;4.2516,2.0449,0;5.6402,-5.3883,0;4.6988,-5.0508,0;7.4623,4.8462,0;-1.2998,1.252,0;6.4929,.1368,0;8.3522,-2.171,0;5.1553,-6.5424,0;
Duplicates	ChEBI179358_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179358_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179358_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179358_s0.sdf