CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184459_s0 (99171)

Formula C₂₇H₂₆O₁₁

MW 526.5

InChIKey DIGDNJCMZYEPIO-VJSLDGLSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 11

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.45

logP 1.9238

PSA 165.12

MR 133.288

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -374.59026

PM7_Total_Energy_ev -6914.13055

PM7_Electronic_Energy_ev -67006.34686

PM7_Dipole_Debye 3.45146

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.9

PM7_LUMO_Energy_ev -0.861

PM7_COSMO_Area_square_ang 459.51

PM7_COSMO_Volue_cubic_ang 588.49

PM7_Electron_Affinity_ev 0.861

PM7_Ionization_Energy_ev 8.9

PM7_Energy_Gap_ev 8.039

PM7_Global_Hardness_ev 4.0195

PM7_Global_Softness_ev 0.24878716258241074

PM7_Chemical_Potential_ev -4.8805

PM7_Electronigativity_ev 4.8805

PM7_Back_Donation_Energy_ev -1.004875

PM7_Electrophilicity_ev 2.9629655740763776

OPENEYE_Name (2~{S},3~{S},4~{R},5~{S},6~{R})-6-[2-(8,8-dimethyl-2-oxo-pyrano[2,3-f]chromen-3-yl)-5-methoxy-phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES c1cc2c(c3c1cc(c(=O)o3)c4ccc(cc4OC5C(C(C(C(O5)C(=O)O)O)O)O)OC)C=CC(O2)(C)C

Canonical_SMILES COc1ccc(c(c1)O[C@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@@H]1O)O)O)c1cc2ccc3c(c2oc1=O)C=CC(O3)(C)C

InChI 1/C27H26O11/c1-27(2)9-8-15-17(38-27)7-4-12-10-16(25(33)36-22(12)15)14-6-5-13(34-3)11-18(14)35-26-21(30)19(28)20(29)23(37-26)24(31)32/h4-11,19-21,23,26,28-30H,1-3H3,(H,31,32)/f/h31H

InChI_3D 1S/C27H26O11/c1-27(2)9-8-15-17(38-27)7-4-12-10-16(25(33)36-22(12)15)14-6-5-13(34-3)11-18(14)35-26-21(30)19(28)20(29)23(37-26)24(31)32/h4-11,19-21,23,26,28-30H,1-3H3,(H,31,32)/t19-,20+,21+,23+,26+/m1/s1

AuxInfo 1/1/N:25,26,27,1,4,2,3,14,15,13,5,6,11,7,8,16,9,12,21,20,22,10,19,18,17,23,24,35,34,36,29,33,28,38,37,30,32,31/E:(1,2)(31,32)/F:25,26,27,1,4,2,3,14,15,13,5,6,11,7,8,16,9,12,21,20,22,10,19,18,17,23,24,35,34,36,33,29,28,38,37,30,32,31/E:(1,2)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;;s3d8;d6s8;s4d5;s5d7;s6;s8;d14;s7d13;s16;;s18;s19;s20;s21;s22;s15;s24;s24;;d17;d18;s10s17;s9s24;s19s23;s18;s20;s21;s22;s12s23;s11s27;s1;s2;s3;s4;s5;s13;s14;s15;s19;s20;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s33;s34;s35;s36;/rC:2.0203,1.7335,0;-1.4939,.8824,0;3.0288,1.7326,0;-2.4939,.8894,0;-2.511,-.8456,0;1.5098,.8605,0;-1,.007,0;3.0202,-.024,0;3.5288,.8513,0;2.0078,-.0133,0;-3.005,.0298,0;-1.506,-.8615,0;.5098,.866,0;3.5212,-.8973,0;4.5328,-.9029,0;;.4981,-.8737,0;.5192,-3.6126,0;-.4265,-3.9379,0;-1.2054,-4.5733,0;-2.1392,-4.2156,0;-2.3021,-3.2289,0;-1.5232,-2.5935,0;5.0414,-.0275,0;5.81,.6122,0;6.3782,-1.1569,0;-4.5147,-.8191,0;-.0076,-1.7364,0;.7103,-2.631,0;1.5058,-.8814,0;4.5383,.8534,0;-.5814,-2.9447,0;1.2737,-4.2689,0;-2.1042,-6.0748,0;-3.8891,-4.193,0;-2.7909,-2.3565,0;-1.0146,-1.7324,0;-4.0049,.0412,0;1.7717,2.1673,0;-1.2403,1.3133,0;3.2806,2.1646,0;-2.7396,1.3249,0;-2.7666,-1.2754,0;.2628,1.3007,0;3.2694,-1.3293,0;4.781,-1.3369,0;-.1833,-4.3748,0;-.8271,-4.9003,0;-2.2333,-4.7066,0;-2.7739,-3.3943,0;-1.9024,-2.2676,0;6.1299,.2279,0;5.4902,.9965,0;6.1943,.932,0;6.7009,-.775,0;6.0555,-1.5388,0;6.7601,-1.4796,0;-4.0846,-1.074,0;-4.9449,-.5642,0;-4.7696,-1.2492,0;1.7465,-4.1063,0;-1.861,-6.5117,0;-4.1446,-4.6228,0;-3.2909,-2.3501,0;

Duplicates ChEBI184459_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184459_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184459_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184459_s0.sdf

Formula	C₂₇H₂₆O₁₁
MW	526.5
InChIKey	DIGDNJCMZYEPIO-VJSLDGLSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	11
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.45
logP	1.9238
PSA	165.12
MR	133.288
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-374.59026
PM7_Total_Energy_ev	-6914.13055
PM7_Electronic_Energy_ev	-67006.34686
PM7_Dipole_Debye	3.45146
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.9
PM7_LUMO_Energy_ev	-0.861
PM7_COSMO_Area_square_ang	459.51
PM7_COSMO_Volue_cubic_ang	588.49
PM7_Electron_Affinity_ev	0.861
PM7_Ionization_Energy_ev	8.9
PM7_Energy_Gap_ev	8.039
PM7_Global_Hardness_ev	4.0195
PM7_Global_Softness_ev	0.24878716258241074
PM7_Chemical_Potential_ev	-4.8805
PM7_Electronigativity_ev	4.8805
PM7_Back_Donation_Energy_ev	-1.004875
PM7_Electrophilicity_ev	2.9629655740763776
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{S},6~{R})-6-[2-(8,8-dimethyl-2-oxo-pyrano[2,3-f]chromen-3-yl)-5-methoxy-phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc2c(c3c1cc(c(=O)o3)c4ccc(cc4OC5C(C(C(C(O5)C(=O)O)O)O)O)OC)C=CC(O2)(C)C
Canonical_SMILES	COc1ccc(c(c1)O[C@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@@H]1O)O)O)c1cc2ccc3c(c2oc1=O)C=CC(O3)(C)C
InChI	1/C27H26O11/c1-27(2)9-8-15-17(38-27)7-4-12-10-16(25(33)36-22(12)15)14-6-5-13(34-3)11-18(14)35-26-21(30)19(28)20(29)23(37-26)24(31)32/h4-11,19-21,23,26,28-30H,1-3H3,(H,31,32)/f/h31H
InChI_3D	1S/C27H26O11/c1-27(2)9-8-15-17(38-27)7-4-12-10-16(25(33)36-22(12)15)14-6-5-13(34-3)11-18(14)35-26-21(30)19(28)20(29)23(37-26)24(31)32/h4-11,19-21,23,26,28-30H,1-3H3,(H,31,32)/t19-,20+,21+,23+,26+/m1/s1
AuxInfo	1/1/N:25,26,27,1,4,2,3,14,15,13,5,6,11,7,8,16,9,12,21,20,22,10,19,18,17,23,24,35,34,36,29,33,28,38,37,30,32,31/E:(1,2)(31,32)/F:25,26,27,1,4,2,3,14,15,13,5,6,11,7,8,16,9,12,21,20,22,10,19,18,17,23,24,35,34,36,33,29,28,38,37,30,32,31/E:(1,2)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;;s3d8;d6s8;s4d5;s5d7;s6;s8;d14;s7d13;s16;;s18;s19;s20;s21;s22;s15;s24;s24;;d17;d18;s10s17;s9s24;s19s23;s18;s20;s21;s22;s12s23;s11s27;s1;s2;s3;s4;s5;s13;s14;s15;s19;s20;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s33;s34;s35;s36;/rC:2.0203,1.7335,0;-1.4939,.8824,0;3.0288,1.7326,0;-2.4939,.8894,0;-2.511,-.8456,0;1.5098,.8605,0;-1,.007,0;3.0202,-.024,0;3.5288,.8513,0;2.0078,-.0133,0;-3.005,.0298,0;-1.506,-.8615,0;.5098,.866,0;3.5212,-.8973,0;4.5328,-.9029,0;;.4981,-.8737,0;.5192,-3.6126,0;-.4265,-3.9379,0;-1.2054,-4.5733,0;-2.1392,-4.2156,0;-2.3021,-3.2289,0;-1.5232,-2.5935,0;5.0414,-.0275,0;5.81,.6122,0;6.3782,-1.1569,0;-4.5147,-.8191,0;-.0076,-1.7364,0;.7103,-2.631,0;1.5058,-.8814,0;4.5383,.8534,0;-.5814,-2.9447,0;1.2737,-4.2689,0;-2.1042,-6.0748,0;-3.8891,-4.193,0;-2.7909,-2.3565,0;-1.0146,-1.7324,0;-4.0049,.0412,0;1.7717,2.1673,0;-1.2403,1.3133,0;3.2806,2.1646,0;-2.7396,1.3249,0;-2.7666,-1.2754,0;.2628,1.3007,0;3.2694,-1.3293,0;4.781,-1.3369,0;-.1833,-4.3748,0;-.8271,-4.9003,0;-2.2333,-4.7066,0;-2.7739,-3.3943,0;-1.9024,-2.2676,0;6.1299,.2279,0;5.4902,.9965,0;6.1943,.932,0;6.7009,-.775,0;6.0555,-1.5388,0;6.7601,-1.4796,0;-4.0846,-1.074,0;-4.9449,-.5642,0;-4.7696,-1.2492,0;1.7465,-4.1063,0;-1.861,-6.5117,0;-4.1446,-4.6228,0;-3.2909,-2.3501,0;
Duplicates	ChEBI184459_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184459_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184459_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184459_s0.sdf