CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192005_s0 (105705)

Formula C₂₉H₂₆O₁₁

MW 550.52

InChIKey PDHVVKASGTXJHE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 12

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 2.16

logP 2.2176

PSA 165.12

MR 140.219

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -345.9914

PM7_Total_Energy_ev -7159.37041

PM7_Electronic_Energy_ev -64411.94377

PM7_Dipole_Debye 3.74619

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.705

PM7_LUMO_Energy_ev -0.718

PM7_COSMO_Area_square_ang 520.52

PM7_COSMO_Volue_cubic_ang 613.58

PM7_Electron_Affinity_ev 0.718

PM7_Ionization_Energy_ev 8.705

PM7_Energy_Gap_ev 7.987

PM7_Global_Hardness_ev 3.9935

PM7_Global_Softness_ev 0.25040691123075

PM7_Chemical_Potential_ev -4.7115

PM7_Electronigativity_ev 4.7115

PM7_Back_Donation_Energy_ev -0.998375

PM7_Electrophilicity_ev 2.7792953862526604

OPENEYE_Name [(2~{S},3~{S},4~{S},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-2-[3-(4-methoxyphenyl)-4-oxo-chromen-7-yl]oxy-tetrahydropyran-3-yl] 4-hydroxybenzoate

SMILES c1cc(ccc1c2coc3cc(ccc3c2=O)OC4C(C(C(C(O4)CO)O)O)OC(=O)c5ccc(cc5)O)OC

Canonical_SMILES OC[C@H]1O[C@@H](Oc2ccc3c(c2)occ(c3=O)c2ccc(cc2)OC)[C@H]([C@H]([C@@H]1O)O)OC(=O)c1ccc(cc1)O

InChI 1/C29H26O11/c1-36-18-8-4-15(5-9-18)21-14-37-22-12-19(10-11-20(22)24(21)32)38-29-27(26(34)25(33)23(13-30)39-29)40-28(35)16-2-6-17(31)7-3-16/h2-12,14,23,25-27,29-31,33-34H,13H2,1H3

InChI_3D 1S/C29H26O11/c1-36-18-8-4-15(5-9-18)21-14-37-22-12-19(10-11-20(22)24(21)32)38-29-27(26(34)25(33)23(13-30)39-29)40-28(35)16-2-6-17(31)7-3-16/h2-12,14,23,25-27,29-31,33-34H,13H2,1H3/t23-,25-,26+,27+,29-/m1/s1

AuxInfo 1/0/N:28,4,5,1,2,9,10,6,7,8,3,11,29,19,12,14,16,17,18,13,20,15,26,21,24,23,25,22,27,37,34,30,36,35,31,39,32,38,33,40/E:(2,3)(4,5)(6,7)(8,9)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;d3;d4;s5;;s1d2;s3;s4d5;s11d13;s9d10;s6d7;s8d11;;s12d19;s13s20;s14;;s23;s23;s24;s25;;s26;d21;d22;s15s19;s26s27;s16;s23;s24;s29;s18s27;s17s28;s22s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s23;s24;s25;s26;s27;s28;s28;s28;s29;s29;s34;s35;s36;s37;/rC:5.2067,-.0057,0;4.3352,-1.5059,0;.868,-.4978,0;-3.3714,4.9474,0;-5.1064,4.9474,0;6.0759,-.5106,0;5.2044,-2.0109,0;;-3.3714,5.9526,0;-5.1064,5.9526,0;.868,1.5138,0;4.3408,-.5059,0;1.736,-.0012,0;-4.2389,4.4499,0;1.7374,1.0057,0;-4.239,6.4603,0;6.0791,-1.5158,0;0,1.0057,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;-4.2389,3.4499,0;-3.713,.2595,0;-3.0731,-.509,0;-3.3728,1.1999,0;-2.083,-.3354,0;-2.3827,1.3736,0;7.8112,-1.5204,0;-2.0881,-2.0854,0;2.5999,-1.5032,0;-5.1049,2.9499,0;2.6052,1.5109,0;-1.7328,.6068,0;-4.239,7.4603,0;-5.2285,1.1345,0;-4.5911,-1.3796,0;-2.091,-3.0854,0;-1.5182,1.8762,0;6.9438,-2.0181,0;-3.3728,2.9499,0;5.2073,.4943,0;3.9012,-1.7541,0;.8677,-.9978,0;-2.9388,4.6968,0;-5.5391,4.6967,0;6.5088,-.2605,0;5.2016,-2.5108,0;-.4327,-.2506,0;-2.9377,6.2014,0;-5.5402,6.2013,0;.8678,2.0138,0;3.911,1.2524,0;-4.0351,-.1229,0;-2.903,-.9792,0;-3.8653,1.2863,0;-1.591,-.4246,0;-2.5542,1.8432,0;7.5624,-1.0867,0;8.06,-1.9541,0;8.2449,-1.2716,0;-2.5881,-2.0839,0;-1.5881,-2.0868,0;-3.806,7.7103,0;-5.6615,.8845,0;-4.5926,-1.8796,0;-2.5247,-3.3341,0;

Duplicates ChEBI192005_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192005_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192005_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192005_s0.sdf

Formula	C₂₉H₂₆O₁₁
MW	550.52
InChIKey	PDHVVKASGTXJHE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	12
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	2.16
logP	2.2176
PSA	165.12
MR	140.219
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-345.9914
PM7_Total_Energy_ev	-7159.37041
PM7_Electronic_Energy_ev	-64411.94377
PM7_Dipole_Debye	3.74619
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.705
PM7_LUMO_Energy_ev	-0.718
PM7_COSMO_Area_square_ang	520.52
PM7_COSMO_Volue_cubic_ang	613.58
PM7_Electron_Affinity_ev	0.718
PM7_Ionization_Energy_ev	8.705
PM7_Energy_Gap_ev	7.987
PM7_Global_Hardness_ev	3.9935
PM7_Global_Softness_ev	0.25040691123075
PM7_Chemical_Potential_ev	-4.7115
PM7_Electronigativity_ev	4.7115
PM7_Back_Donation_Energy_ev	-0.998375
PM7_Electrophilicity_ev	2.7792953862526604
OPENEYE_Name	[(2~{S},3~{S},4~{S},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-2-[3-(4-methoxyphenyl)-4-oxo-chromen-7-yl]oxy-tetrahydropyran-3-yl] 4-hydroxybenzoate
SMILES	c1cc(ccc1c2coc3cc(ccc3c2=O)OC4C(C(C(C(O4)CO)O)O)OC(=O)c5ccc(cc5)O)OC
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2ccc3c(c2)occ(c3=O)c2ccc(cc2)OC)[C@H]([C@H]([C@@H]1O)O)OC(=O)c1ccc(cc1)O
InChI	1/C29H26O11/c1-36-18-8-4-15(5-9-18)21-14-37-22-12-19(10-11-20(22)24(21)32)38-29-27(26(34)25(33)23(13-30)39-29)40-28(35)16-2-6-17(31)7-3-16/h2-12,14,23,25-27,29-31,33-34H,13H2,1H3
InChI_3D	1S/C29H26O11/c1-36-18-8-4-15(5-9-18)21-14-37-22-12-19(10-11-20(22)24(21)32)38-29-27(26(34)25(33)23(13-30)39-29)40-28(35)16-2-6-17(31)7-3-16/h2-12,14,23,25-27,29-31,33-34H,13H2,1H3/t23-,25-,26+,27+,29-/m1/s1
AuxInfo	1/0/N:28,4,5,1,2,9,10,6,7,8,3,11,29,19,12,14,16,17,18,13,20,15,26,21,24,23,25,22,27,37,34,30,36,35,31,39,32,38,33,40/E:(2,3)(4,5)(6,7)(8,9)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;d3;d4;s5;;s1d2;s3;s4d5;s11d13;s9d10;s6d7;s8d11;;s12d19;s13s20;s14;;s23;s23;s24;s25;;s26;d21;d22;s15s19;s26s27;s16;s23;s24;s29;s18s27;s17s28;s22s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s23;s24;s25;s26;s27;s28;s28;s28;s29;s29;s34;s35;s36;s37;/rC:5.2067,-.0057,0;4.3352,-1.5059,0;.868,-.4978,0;-3.3714,4.9474,0;-5.1064,4.9474,0;6.0759,-.5106,0;5.2044,-2.0109,0;;-3.3714,5.9526,0;-5.1064,5.9526,0;.868,1.5138,0;4.3408,-.5059,0;1.736,-.0012,0;-4.2389,4.4499,0;1.7374,1.0057,0;-4.239,6.4603,0;6.0791,-1.5158,0;0,1.0057,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;-4.2389,3.4499,0;-3.713,.2595,0;-3.0731,-.509,0;-3.3728,1.1999,0;-2.083,-.3354,0;-2.3827,1.3736,0;7.8112,-1.5204,0;-2.0881,-2.0854,0;2.5999,-1.5032,0;-5.1049,2.9499,0;2.6052,1.5109,0;-1.7328,.6068,0;-4.239,7.4603,0;-5.2285,1.1345,0;-4.5911,-1.3796,0;-2.091,-3.0854,0;-1.5182,1.8762,0;6.9438,-2.0181,0;-3.3728,2.9499,0;5.2073,.4943,0;3.9012,-1.7541,0;.8677,-.9978,0;-2.9388,4.6968,0;-5.5391,4.6967,0;6.5088,-.2605,0;5.2016,-2.5108,0;-.4327,-.2506,0;-2.9377,6.2014,0;-5.5402,6.2013,0;.8678,2.0138,0;3.911,1.2524,0;-4.0351,-.1229,0;-2.903,-.9792,0;-3.8653,1.2863,0;-1.591,-.4246,0;-2.5542,1.8432,0;7.5624,-1.0867,0;8.06,-1.9541,0;8.2449,-1.2716,0;-2.5881,-2.0839,0;-1.5881,-2.0868,0;-3.806,7.7103,0;-5.6615,.8845,0;-4.5926,-1.8796,0;-2.5247,-3.3341,0;
Duplicates	ChEBI192005_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192005_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192005_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192005_s0.sdf