CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189817_s0 (103960)

Formula C₂₆H₂₈O₉

MW 484.5

InChIKey WFTAEJQKRFGTOV-VJSLDGLSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.57

logP 1.9573

PSA 142.75

MR 124.807

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -319.47398

PM7_Total_Energy_ev -6228.52156

PM7_Electronic_Energy_ev -58118.04646

PM7_Dipole_Debye 6.37827

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.56

PM7_LUMO_Energy_ev -0.331

PM7_COSMO_Area_square_ang 446.09

PM7_COSMO_Volue_cubic_ang 554.95

PM7_Electron_Affinity_ev 0.331

PM7_Ionization_Energy_ev 8.56

PM7_Energy_Gap_ev 8.229

PM7_Global_Hardness_ev 4.1145

PM7_Global_Softness_ev 0.24304289707133309

PM7_Chemical_Potential_ev -4.4455

PM7_Electronigativity_ev 4.4455

PM7_Back_Donation_Energy_ev -1.028625

PM7_Electrophilicity_ev 2.4015640114230163

OPENEYE_Name (2~{S},3~{S},4~{R},5~{S},6~{R})-6-[2,2-dimethyl-6-(3-oxo-3-phenyl-propyl)chromen-5-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES c1ccc(cc1)C(=O)CCc2ccc3c(c2OC4C(C(C(C(O4)C(=O)O)O)O)O)C=CC(O3)(C)C

Canonical_SMILES OC(=O)[C@H]1O[C@H](Oc2c(CCC(=O)c3ccccc3)ccc3c2C=CC(O3)(C)C)[C@H]([C@@H]([C@@H]1O)O)O

InChI 1/C26H28O9/c1-26(2)13-12-16-18(35-26)11-9-15(8-10-17(27)14-6-4-3-5-7-14)22(16)33-25-21(30)19(28)20(29)23(34-25)24(31)32/h3-7,9,11-13,19-21,23,25,28-30H,8,10H2,1-2H3,(H,31,32)/f/h31H

InChI_3D 1S/C26H28O9/c1-26(2)13-12-16-18(35-26)11-9-15(8-10-17(27)14-6-4-3-5-7-14)22(16)33-25-21(30)19(28)20(29)23(34-25)24(31)32/h3-7,9,11-13,19-21,23,25,28-30H,8,10H2,1-2H3,(H,31,32)/t19-,20+,21+,23+,25+/m1/s1

AuxInfo 1/1/N:23,24,1,2,3,4,5,25,6,26,7,13,14,9,10,8,15,11,19,18,20,12,17,16,21,22,27,33,32,34,28,31,35,30,29/E:(1,2)(4,5)(6,7)(31,32)/F:23,24,1,2,3,4,5,25,6,26,7,13,14,9,10,8,15,11,19,18,20,12,17,16,21,22,27,33,32,34,31,28,35,30,29/E:(1,2)(4,5)(6,7)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s7d8;s8d10;s8;d13;s9;;s16;s17;s18;s19;s20;s14;s22;s22;s10;s15s25;d15;d16;s11s22;s17s21;s16;s18;s19;s20;s12s21;s1;s2;s3;s4;s5;s6;s7;s13;s14;s17;s18;s19;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s31;s32;s33;s34;/rC:-5.2052,-.0023,0;-4.3413,.5015,0;-5.2066,-1.0024,0;-3.47,.0001,0;-4.3354,-1.5037,0;0,1.0057,0;.868,1.5138,0;1.736,-.0012,0;-3.4627,-1.005,0;;1.7374,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;-2.5959,-1.5038,0;1.1032,-5.0141,0;2.0867,-4.8332,0;3.0773,-5.0044,0;3.7152,-4.2343,0;3.3727,-3.2948,0;2.3822,-3.1236,0;3.4774,1.0034,0;4.0803,2.6463,0;5.2002,.6961,0;-.8653,-.5013,0;-1.7306,-1.0025,0;-2.5945,-2.5038,0;.4548,-4.2528,0;2.6052,1.5109,0;1.7342,-3.892,0;.7681,-5.9563,0;4.5975,-5.8713,0;5.2286,-3.3556,0;3.3702,-2.2948,0;.8671,-2.2478,0;-5.6385,.247,0;-4.3427,1.0014,0;-5.6396,-1.2524,0;-3.0381,.252,0;-4.3361,-2.0037,0;-.4338,1.2544,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;2.0894,-5.3332,0;2.9083,-5.475,0;4.0383,-4.6159,0;3.865,-3.2072,0;2.5525,-2.6535,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.9812,-.5699,0;-1.48,-1.4352,0;.2764,-6.0467,0;4.6001,-6.3713,0;5.6622,-3.6045,0;3.8026,-2.0437,0;

Duplicates ChEBI189817_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189817_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189817_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189817_s0.sdf

Formula	C₂₆H₂₈O₉
MW	484.5
InChIKey	WFTAEJQKRFGTOV-VJSLDGLSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.57
logP	1.9573
PSA	142.75
MR	124.807
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-319.47398
PM7_Total_Energy_ev	-6228.52156
PM7_Electronic_Energy_ev	-58118.04646
PM7_Dipole_Debye	6.37827
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.56
PM7_LUMO_Energy_ev	-0.331
PM7_COSMO_Area_square_ang	446.09
PM7_COSMO_Volue_cubic_ang	554.95
PM7_Electron_Affinity_ev	0.331
PM7_Ionization_Energy_ev	8.56
PM7_Energy_Gap_ev	8.229
PM7_Global_Hardness_ev	4.1145
PM7_Global_Softness_ev	0.24304289707133309
PM7_Chemical_Potential_ev	-4.4455
PM7_Electronigativity_ev	4.4455
PM7_Back_Donation_Energy_ev	-1.028625
PM7_Electrophilicity_ev	2.4015640114230163
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{S},6~{R})-6-[2,2-dimethyl-6-(3-oxo-3-phenyl-propyl)chromen-5-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1ccc(cc1)C(=O)CCc2ccc3c(c2OC4C(C(C(C(O4)C(=O)O)O)O)O)C=CC(O3)(C)C
Canonical_SMILES	OC(=O)[C@H]1O[C@H](Oc2c(CCC(=O)c3ccccc3)ccc3c2C=CC(O3)(C)C)[C@H]([C@@H]([C@@H]1O)O)O
InChI	1/C26H28O9/c1-26(2)13-12-16-18(35-26)11-9-15(8-10-17(27)14-6-4-3-5-7-14)22(16)33-25-21(30)19(28)20(29)23(34-25)24(31)32/h3-7,9,11-13,19-21,23,25,28-30H,8,10H2,1-2H3,(H,31,32)/f/h31H
InChI_3D	1S/C26H28O9/c1-26(2)13-12-16-18(35-26)11-9-15(8-10-17(27)14-6-4-3-5-7-14)22(16)33-25-21(30)19(28)20(29)23(34-25)24(31)32/h3-7,9,11-13,19-21,23,25,28-30H,8,10H2,1-2H3,(H,31,32)/t19-,20+,21+,23+,25+/m1/s1
AuxInfo	1/1/N:23,24,1,2,3,4,5,25,6,26,7,13,14,9,10,8,15,11,19,18,20,12,17,16,21,22,27,33,32,34,28,31,35,30,29/E:(1,2)(4,5)(6,7)(31,32)/F:23,24,1,2,3,4,5,25,6,26,7,13,14,9,10,8,15,11,19,18,20,12,17,16,21,22,27,33,32,34,31,28,35,30,29/E:(1,2)(4,5)(6,7)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s7d8;s8d10;s8;d13;s9;;s16;s17;s18;s19;s20;s14;s22;s22;s10;s15s25;d15;d16;s11s22;s17s21;s16;s18;s19;s20;s12s21;s1;s2;s3;s4;s5;s6;s7;s13;s14;s17;s18;s19;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s31;s32;s33;s34;/rC:-5.2052,-.0023,0;-4.3413,.5015,0;-5.2066,-1.0024,0;-3.47,.0001,0;-4.3354,-1.5037,0;0,1.0057,0;.868,1.5138,0;1.736,-.0012,0;-3.4627,-1.005,0;;1.7374,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;-2.5959,-1.5038,0;1.1032,-5.0141,0;2.0867,-4.8332,0;3.0773,-5.0044,0;3.7152,-4.2343,0;3.3727,-3.2948,0;2.3822,-3.1236,0;3.4774,1.0034,0;4.0803,2.6463,0;5.2002,.6961,0;-.8653,-.5013,0;-1.7306,-1.0025,0;-2.5945,-2.5038,0;.4548,-4.2528,0;2.6052,1.5109,0;1.7342,-3.892,0;.7681,-5.9563,0;4.5975,-5.8713,0;5.2286,-3.3556,0;3.3702,-2.2948,0;.8671,-2.2478,0;-5.6385,.247,0;-4.3427,1.0014,0;-5.6396,-1.2524,0;-3.0381,.252,0;-4.3361,-2.0037,0;-.4338,1.2544,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;2.0894,-5.3332,0;2.9083,-5.475,0;4.0383,-4.6159,0;3.865,-3.2072,0;2.5525,-2.6535,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.9812,-.5699,0;-1.48,-1.4352,0;.2764,-6.0467,0;4.6001,-6.3713,0;5.6622,-3.6045,0;3.8026,-2.0437,0;
Duplicates	ChEBI189817_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189817_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189817_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189817_s0.sdf