CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191794 (105547)

Formula C₂₆H₃₀O₁₃

MW 550.52

InChIKey VMMVZVPAYFZNBM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 13

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -0.5

logP -1.3625

PSA 215.83

MR 130.892

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -470.04561

PM7_Total_Energy_ev -7435.62284

PM7_Electronic_Energy_ev -65466.7569

PM7_Dipole_Debye 4.33479

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.212

PM7_LUMO_Energy_ev -0.953

PM7_COSMO_Area_square_ang 526.4

PM7_COSMO_Volue_cubic_ang 609.63

PM7_Electron_Affinity_ev 0.953

PM7_Ionization_Energy_ev 9.212

PM7_Energy_Gap_ev 8.259

PM7_Global_Hardness_ev 4.1295

PM7_Global_Softness_ev 0.242160067804819

PM7_Chemical_Potential_ev -5.0825

PM7_Electronigativity_ev 5.0825

PM7_Back_Donation_Energy_ev -1.032375

PM7_Electrophilicity_ev 3.1277159765104736

OPENEYE_Name (~{E})-3-[4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3-[(2~{S},3~{R},4~{R})-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one

SMILES c1cc(ccc1C=CC(=O)c2ccc(cc2O)O)OC3C(C(C(C(O3)CO)O)O)OC4C(C(CO4)(CO)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2ccc(cc2)/C=C/C(=O)c2ccc(cc2O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@]([C@H]1O)(O)CO

InChI 1/C26H30O13/c27-10-19-20(32)21(33)22(39-25-23(34)26(35,11-28)12-36-25)24(38-19)37-15-5-1-13(2-6-15)3-8-17(30)16-7-4-14(29)9-18(16)31/h1-9,19-25,27-29,31-35H,10-12H2

InChI_3D 1S/C26H30O13/c27-10-19-20(32)21(33)22(39-25-23(34)26(35,11-28)12-36-25)24(38-19)37-15-5-1-13(2-6-15)3-8-17(30)16-7-4-14(29)9-18(16)31/h1-9,19-25,27-29,31-35H,10-12H2/b8-3+/t19-,20-,21+,22-,23+,24-,25+,26-/m1/s1

AuxInfo 1/0/N:1,2,13,6,4,5,3,14,7,25,26,16,8,11,10,9,15,12,21,18,17,19,20,22,23,24,36,37,30,27,31,33,32,34,35,28,38,29,39/E:(1,2)(5,6)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s4d5;s6d7;s7d9;s8;w13;s9s14;;;s17;s17;;s18;s19;s20;s16s20;s21;s24;d15;s16s23;s21s22;s11;s12;s17;s18;s20;s24;s25;s26;s10s22;s19s23;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;s17;s18;s19;s20;s21;s22;s23;s25;s25;s26;s26;s30;s31;s32;s33;s34;s35;s36;s37;/rC:-1.541,4.3938,0;-.2076,5.5038,0;-.7896,8.9127,0;-.8979,3.6212,0;.4355,4.7312,0;-.4438,9.8511,0;-2.0702,10.4557,0;-1.1926,5.3312,0;-1.7807,8.745,0;.0936,3.786,0;-1.0791,10.6234,0;-2.426,9.5156,0;-1.8323,6.0997,0;-1.4866,7.0381,0;-2.1264,7.8066,0;5.8865,.7095,0;;-.8675,.4975,0;.8675,.4975,0;4.3817,.1042,0;-.8675,1.5027,0;.8675,1.5027,0;4.3149,1.1019,0;5.3533,-.1384,0;-2.5903,1.1954,0;6.9247,-.9087,0;-3.1119,7.6369,0;5.2413,1.4795,0;0,2.0104,0;-.7292,11.5602,0;-3.412,9.3487,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;4.136,-1.6284,0;5.0102,-1.0777,0;-3.5748,1.0198,0;7.8226,-1.3488,0;1.2132,2.441,0;2.5912,.7997,0;-2.0339,4.3096,0;-.0354,5.9732,0;-.4703,8.5279,0;-1.0722,3.1526,0;.928,4.8176,0;.0492,9.9345,0;-2.3878,10.8418,0;-2.3251,6.0148,0;-.9939,7.123,0;6.2343,1.0687,0;6.2798,.4008,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;3.882,.1227,0;-1.0404,1.9719,0;1.3597,1.4149,0;4.1766,1.5824,0;-2.5025,.7032,0;-2.6781,1.6877,0;7.1448,-.4597,0;6.7046,-1.3576,0;-1.0474,11.9459,0;-3.5862,8.8801,0;.9521,-1.8113,0;-1.9551,-1.2359,0;3.6722,-1.8152,0;5.3312,-1.4611,0;-3.7449,.5497,0;8.2377,-1.07,0;

Duplicates ChEBI191794;ChEBI193222_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191794.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191794.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191794.sdf

Formula	C₂₆H₃₀O₁₃
MW	550.52
InChIKey	VMMVZVPAYFZNBM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	13
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-0.5
logP	-1.3625
PSA	215.83
MR	130.892
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-470.04561
PM7_Total_Energy_ev	-7435.62284
PM7_Electronic_Energy_ev	-65466.7569
PM7_Dipole_Debye	4.33479
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.212
PM7_LUMO_Energy_ev	-0.953
PM7_COSMO_Area_square_ang	526.4
PM7_COSMO_Volue_cubic_ang	609.63
PM7_Electron_Affinity_ev	0.953
PM7_Ionization_Energy_ev	9.212
PM7_Energy_Gap_ev	8.259
PM7_Global_Hardness_ev	4.1295
PM7_Global_Softness_ev	0.242160067804819
PM7_Chemical_Potential_ev	-5.0825
PM7_Electronigativity_ev	5.0825
PM7_Back_Donation_Energy_ev	-1.032375
PM7_Electrophilicity_ev	3.1277159765104736
OPENEYE_Name	(~{E})-3-[4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3-[(2~{S},3~{R},4~{R})-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one
SMILES	c1cc(ccc1C=CC(=O)c2ccc(cc2O)O)OC3C(C(C(C(O3)CO)O)O)OC4C(C(CO4)(CO)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2ccc(cc2)/C=C/C(=O)c2ccc(cc2O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@]([C@H]1O)(O)CO
InChI	1/C26H30O13/c27-10-19-20(32)21(33)22(39-25-23(34)26(35,11-28)12-36-25)24(38-19)37-15-5-1-13(2-6-15)3-8-17(30)16-7-4-14(29)9-18(16)31/h1-9,19-25,27-29,31-35H,10-12H2
InChI_3D	1S/C26H30O13/c27-10-19-20(32)21(33)22(39-25-23(34)26(35,11-28)12-36-25)24(38-19)37-15-5-1-13(2-6-15)3-8-17(30)16-7-4-14(29)9-18(16)31/h1-9,19-25,27-29,31-35H,10-12H2/b8-3+/t19-,20-,21+,22-,23+,24-,25+,26-/m1/s1
AuxInfo	1/0/N:1,2,13,6,4,5,3,14,7,25,26,16,8,11,10,9,15,12,21,18,17,19,20,22,23,24,36,37,30,27,31,33,32,34,35,28,38,29,39/E:(1,2)(5,6)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s4d5;s6d7;s7d9;s8;w13;s9s14;;;s17;s17;;s18;s19;s20;s16s20;s21;s24;d15;s16s23;s21s22;s11;s12;s17;s18;s20;s24;s25;s26;s10s22;s19s23;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;s17;s18;s19;s20;s21;s22;s23;s25;s25;s26;s26;s30;s31;s32;s33;s34;s35;s36;s37;/rC:-1.541,4.3938,0;-.2076,5.5038,0;-.7896,8.9127,0;-.8979,3.6212,0;.4355,4.7312,0;-.4438,9.8511,0;-2.0702,10.4557,0;-1.1926,5.3312,0;-1.7807,8.745,0;.0936,3.786,0;-1.0791,10.6234,0;-2.426,9.5156,0;-1.8323,6.0997,0;-1.4866,7.0381,0;-2.1264,7.8066,0;5.8865,.7095,0;;-.8675,.4975,0;.8675,.4975,0;4.3817,.1042,0;-.8675,1.5027,0;.8675,1.5027,0;4.3149,1.1019,0;5.3533,-.1384,0;-2.5903,1.1954,0;6.9247,-.9087,0;-3.1119,7.6369,0;5.2413,1.4795,0;0,2.0104,0;-.7292,11.5602,0;-3.412,9.3487,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;4.136,-1.6284,0;5.0102,-1.0777,0;-3.5748,1.0198,0;7.8226,-1.3488,0;1.2132,2.441,0;2.5912,.7997,0;-2.0339,4.3096,0;-.0354,5.9732,0;-.4703,8.5279,0;-1.0722,3.1526,0;.928,4.8176,0;.0492,9.9345,0;-2.3878,10.8418,0;-2.3251,6.0148,0;-.9939,7.123,0;6.2343,1.0687,0;6.2798,.4008,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;3.882,.1227,0;-1.0404,1.9719,0;1.3597,1.4149,0;4.1766,1.5824,0;-2.5025,.7032,0;-2.6781,1.6877,0;7.1448,-.4597,0;6.7046,-1.3576,0;-1.0474,11.9459,0;-3.5862,8.8801,0;.9521,-1.8113,0;-1.9551,-1.2359,0;3.6722,-1.8152,0;5.3312,-1.4611,0;-3.7449,.5497,0;8.2377,-1.07,0;
Duplicates	ChEBI191794;ChEBI193222_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191794.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191794.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191794.sdf