CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182934_s0 (97841)

Formula C₂₆H₃₄O₁₁

MW 522.55

InChIKey DVWKMCPPEMUHBE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 16

Unbranched_Chain 4

Chiral_Centers 7

ONatoms 11

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP -0.02

logP 0.3681

PSA 167.53

MR 129.374

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -401.41867

PM7_Total_Energy_ev -6899.17216

PM7_Electronic_Energy_ev -60583.95322

PM7_Dipole_Debye 2.83958

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.479

PM7_LUMO_Energy_ev -0.034

PM7_COSMO_Area_square_ang 531.43

PM7_COSMO_Volue_cubic_ang 603.32

PM7_Electron_Affinity_ev 0.034

PM7_Ionization_Energy_ev 8.479

PM7_Energy_Gap_ev 8.445

PM7_Global_Hardness_ev 4.2225

PM7_Global_Softness_ev 0.23682652457075193

PM7_Chemical_Potential_ev -4.2565

PM7_Electronigativity_ev 4.2565

PM7_Back_Donation_Energy_ev -1.055625

PM7_Electrophilicity_ev 2.145386885731202

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S},6~{R})-2-[3-[(2~{S},3~{R})-2-(4-hydroxy-3-methoxy-phenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydrobenzofuran-5-yl]propoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

SMILES c1cc(c(cc1C2C(c3cc(cc(c3O2)OC)CCCOC4C(C(C(C(O4)CO)O)O)O)CO)OC)O

Canonical_SMILES OC[C@H]1O[C@@H](OCCCc2cc(OC)c3c(c2)[C@H](CO)[C@H](O3)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C26H34O11/c1-33-18-10-14(5-6-17(18)29)24-16(11-27)15-8-13(9-19(34-2)25(15)37-24)4-3-7-35-26-23(32)22(31)21(30)20(12-28)36-26/h5-6,8-10,16,20-24,26-32H,3-4,7,11-12H2,1-2H3

InChI_3D 1S/C26H34O11/c1-33-18-10-14(5-6-17(18)29)24-16(11-27)15-8-13(9-19(34-2)25(15)37-24)4-3-7-35-26-23(32)22(31)21(30)20(12-28)36-26/h5-6,8-10,16,20-24,26-32H,3-4,7,11-12H2,1-2H3/t16-,20+,21+,22-,23+,24+,26+/m0/s1

AuxInfo 1/0/N:20,21,25,22,1,2,26,3,5,4,23,24,8,6,7,13,10,11,12,18,16,15,17,14,9,19,33,34,29,31,30,32,35,36,37,28,27/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d4;d3;s3d5;s7;s2;s4d10;s5d9;s7;s6s13;;s15;s15;s16;s17;;;s8;s13;s18;s22;s25;s9s14;s18s19;s10;s15;s16;s17;s23;s24;s11s20;s12s21;s19s26;s1;s2;s3;s4;s5;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s29;s30;s31;s32;s33;s34;/rC:4.9804,.8639,0;5.7265,1.5299,0;.868,-.4978,0;3.8212,2.155,0;0,1.0058,0;4.0289,1.1715,0;1.736,-.0012,0;;1.736,1.0058,0;5.5188,2.5134,0;4.5652,2.831,0;.868,1.5138,0;2.6938,-.3125,0;3.2858,.5023,0;-5.9538,-3.1085,0;-6.3036,-2.1717,0;-4.9685,-3.2797,0;-5.6616,-1.3982,0;-4.3265,-2.5063,0;5.1026,4.4775,0;.002,3.0138,0;-.8653,-.5013,0;1.9819,-1.9112,0;-5.0784,.2518,0;-1.7306,-1.0025,0;-2.5959,-1.5038,0;2.6938,1.3169,0;-4.6698,-1.5615,0;6.2649,3.1793,0;-5.946,-4.8585,0;-7.8127,-3.0577,0;-3.4491,-4.1481,0;1.5751,-2.8247,0;-4.7451,1.1946,0;4.3586,3.8094,0;.868,2.5138,0;-3.4612,-2.005,0;5.0837,.3747,0;6.2016,1.374,0;.8677,-.9978,0;3.3455,2.3088,0;-.4337,1.2545,0;3.1268,-.5625,0;3.6574,.1677,0;-6.4456,-3.1985,0;-6.6274,-1.7907,0;-5.1379,-3.7502,0;-6.0964,-1.1514,0;-4.0038,-2.8882,0;5.4367,4.1055,0;4.7686,4.8495,0;5.4747,4.8116,0;.252,3.4468,0;-.248,2.5808,0;-.431,3.2638,0;-.6147,-.9339,0;-1.1159,-.0686,0;2.4387,-2.1146,0;1.5252,-1.7078,0;-5.5498,.4184,0;-4.607,.0852,0;-1.48,-1.4352,0;-1.9812,-.5699,0;-2.3453,-1.9364,0;-2.8465,-1.0711,0;6.7397,3.0228,0;-6.3779,-5.1104,0;-8.2475,-2.8109,0;-3.4469,-4.648,0;1.869,-3.2292,0;-5.0701,1.5746,0;

Duplicates ChEBI182934_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182934_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182934_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182934_s0.sdf

Formula	C₂₆H₃₄O₁₁
MW	522.55
InChIKey	DVWKMCPPEMUHBE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	16
Unbranched_Chain	4
Chiral_Centers	7
ONatoms	11
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	-0.02
logP	0.3681
PSA	167.53
MR	129.374
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-401.41867
PM7_Total_Energy_ev	-6899.17216
PM7_Electronic_Energy_ev	-60583.95322
PM7_Dipole_Debye	2.83958
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.479
PM7_LUMO_Energy_ev	-0.034
PM7_COSMO_Area_square_ang	531.43
PM7_COSMO_Volue_cubic_ang	603.32
PM7_Electron_Affinity_ev	0.034
PM7_Ionization_Energy_ev	8.479
PM7_Energy_Gap_ev	8.445
PM7_Global_Hardness_ev	4.2225
PM7_Global_Softness_ev	0.23682652457075193
PM7_Chemical_Potential_ev	-4.2565
PM7_Electronigativity_ev	4.2565
PM7_Back_Donation_Energy_ev	-1.055625
PM7_Electrophilicity_ev	2.145386885731202
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[3-[(2~{S},3~{R})-2-(4-hydroxy-3-methoxy-phenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydrobenzofuran-5-yl]propoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	c1cc(c(cc1C2C(c3cc(cc(c3O2)OC)CCCOC4C(C(C(C(O4)CO)O)O)O)CO)OC)O
Canonical_SMILES	OC[C@H]1O[C@@H](OCCCc2cc(OC)c3c(c2)[C@H](CO)[C@H](O3)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C26H34O11/c1-33-18-10-14(5-6-17(18)29)24-16(11-27)15-8-13(9-19(34-2)25(15)37-24)4-3-7-35-26-23(32)22(31)21(30)20(12-28)36-26/h5-6,8-10,16,20-24,26-32H,3-4,7,11-12H2,1-2H3
InChI_3D	1S/C26H34O11/c1-33-18-10-14(5-6-17(18)29)24-16(11-27)15-8-13(9-19(34-2)25(15)37-24)4-3-7-35-26-23(32)22(31)21(30)20(12-28)36-26/h5-6,8-10,16,20-24,26-32H,3-4,7,11-12H2,1-2H3/t16-,20+,21+,22-,23+,24+,26+/m0/s1
AuxInfo	1/0/N:20,21,25,22,1,2,26,3,5,4,23,24,8,6,7,13,10,11,12,18,16,15,17,14,9,19,33,34,29,31,30,32,35,36,37,28,27/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d4;d3;s3d5;s7;s2;s4d10;s5d9;s7;s6s13;;s15;s15;s16;s17;;;s8;s13;s18;s22;s25;s9s14;s18s19;s10;s15;s16;s17;s23;s24;s11s20;s12s21;s19s26;s1;s2;s3;s4;s5;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s29;s30;s31;s32;s33;s34;/rC:4.9804,.8639,0;5.7265,1.5299,0;.868,-.4978,0;3.8212,2.155,0;0,1.0058,0;4.0289,1.1715,0;1.736,-.0012,0;;1.736,1.0058,0;5.5188,2.5134,0;4.5652,2.831,0;.868,1.5138,0;2.6938,-.3125,0;3.2858,.5023,0;-5.9538,-3.1085,0;-6.3036,-2.1717,0;-4.9685,-3.2797,0;-5.6616,-1.3982,0;-4.3265,-2.5063,0;5.1026,4.4775,0;.002,3.0138,0;-.8653,-.5013,0;1.9819,-1.9112,0;-5.0784,.2518,0;-1.7306,-1.0025,0;-2.5959,-1.5038,0;2.6938,1.3169,0;-4.6698,-1.5615,0;6.2649,3.1793,0;-5.946,-4.8585,0;-7.8127,-3.0577,0;-3.4491,-4.1481,0;1.5751,-2.8247,0;-4.7451,1.1946,0;4.3586,3.8094,0;.868,2.5138,0;-3.4612,-2.005,0;5.0837,.3747,0;6.2016,1.374,0;.8677,-.9978,0;3.3455,2.3088,0;-.4337,1.2545,0;3.1268,-.5625,0;3.6574,.1677,0;-6.4456,-3.1985,0;-6.6274,-1.7907,0;-5.1379,-3.7502,0;-6.0964,-1.1514,0;-4.0038,-2.8882,0;5.4367,4.1055,0;4.7686,4.8495,0;5.4747,4.8116,0;.252,3.4468,0;-.248,2.5808,0;-.431,3.2638,0;-.6147,-.9339,0;-1.1159,-.0686,0;2.4387,-2.1146,0;1.5252,-1.7078,0;-5.5498,.4184,0;-4.607,.0852,0;-1.48,-1.4352,0;-1.9812,-.5699,0;-2.3453,-1.9364,0;-2.8465,-1.0711,0;6.7397,3.0228,0;-6.3779,-5.1104,0;-8.2475,-2.8109,0;-3.4469,-4.648,0;1.869,-3.2292,0;-5.0701,1.5746,0;
Duplicates	ChEBI182934_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182934_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182934_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182934_s0.sdf