CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191631_s0 (105408)

Formula C₂₆H₂₈O₁₁

MW 516.5

InChIKey DOIIPZVFYVWPPS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 11

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP -0.22

logP 1.2642

PSA 190.28

MR 131.854

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -404.74503

PM7_Total_Energy_ev -6819.04459

PM7_Electronic_Energy_ev -62357.99668

PM7_Dipole_Debye 5.11684

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.169

PM7_LUMO_Energy_ev -0.927

PM7_COSMO_Area_square_ang 473.76

PM7_COSMO_Volue_cubic_ang 580.59

PM7_Electron_Affinity_ev 0.927

PM7_Ionization_Energy_ev 9.169

PM7_Energy_Gap_ev 8.242

PM7_Global_Hardness_ev 4.121

PM7_Global_Softness_ev 0.2426595486532395

PM7_Chemical_Potential_ev -5.048

PM7_Electronigativity_ev 5.048

PM7_Back_Donation_Energy_ev -1.03025

PM7_Electrophilicity_ev 3.0917621936423196

OPENEYE_Name 3-(2,4-dihydroxyphenyl)-5-hydroxy-6-(3-methylbut-2-enyl)-7-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one

SMILES c1cc(cc(c1c2coc3cc(c(c(c3c2=O)O)CC=C(C)C)OC4C(C(C(C(O4)CO)O)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2cc3occ(c(=O)c3c(c2CC=C(C)C)O)c2ccc(cc2O)O)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C26H28O11/c1-11(2)3-5-14-17(36-26-25(34)24(33)23(32)19(9-27)37-26)8-18-20(21(14)30)22(31)15(10-35-18)13-6-4-12(28)7-16(13)29/h3-4,6-8,10,19,23-30,32-34H,5,9H2,1-2H3

InChI_3D 1S/C26H28O11/c1-11(2)3-5-14-17(36-26-25(34)24(33)23(32)19(9-27)37-26)8-18-20(21(14)30)22(31)15(10-35-18)13-6-4-12(28)7-16(13)29/h3-4,6-8,10,19,23-30,32-34H,5,9H2,1-2H3/t19-,23-,24+,25+,26-/m1/s1

AuxInfo 1/0/N:23,24,16,2,25,1,4,3,26,13,17,9,5,7,14,11,10,8,21,6,12,15,19,18,20,22,36,30,31,32,27,34,33,35,28,37,29/E:(1,2)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;d3s6;s2d4;s3d7;s4d5;d6s7;;s5d13;s6s14;;d16;;s18;s18;s19;s20;s17;s17;s7s16;s21;d15;s8s13;s21s22;s9;s11;s12;s18;s19;s20;s26;s10s22;s1;s2;s3;s4;s13;s16;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s30;s31;s32;s33;s34;s35;s36;/rC:4.3351,-1.5111,0;5.1998,-2.0135,0;.868,1.5138,0;6.0758,-.5157,0;4.3408,-.5059,0;1.736,-.0012,0;;1.7374,1.0057,0;6.0701,-1.5209,0;0,1.0057,0;5.2111,-.0031,0;.868,-.4978,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;-1.7306,-1.0025,0;-1.7292,-2.0025,0;-1.1701,4.2122,0;-2.1556,4.0423,0;-.5258,3.4474,0;-2.5003,3.098,0;-.8705,2.5031,0;-2.5945,-2.5038,0;-.8624,-2.5012,0;-.8653,-.5013,0;-3.6317,1.763,0;2.5998,-1.5032,0;2.6052,1.5109,0;-1.8595,2.3236,0;6.9326,-2.027,0;5.2168,.9969,0;.8675,-1.4978,0;.3454,5.0872,0;-2.1506,5.7923,0;.3402,2.9474,0;-4.2782,1,0;-.8675,1.5031,0;3.9011,-1.7593,0;5.197,-2.5135,0;.8678,2.0138,0;6.5109,-.2694,0;3.911,1.2524,0;-2.164,-.7531,0;-1.3403,4.6823,0;-2.6479,4.1301,0;-.2048,3.8307,0;-2.9326,3.3493,0;-.378,2.4168,0;-2.8451,-2.0711,0;-2.3438,-2.9364,0;-3.0271,-2.7544,0;-.613,-2.0679,0;-1.1118,-2.9346,0;-.429,-2.7506,0;-1.1159,-.0686,0;-.6147,-.9339,0;-4.0132,2.0862,0;-3.2503,1.4397,0;7.3673,-1.78,0;5.6512,1.2444,0;1.3004,-1.748,0;.3454,5.5872,0;-2.5829,6.0435,0;.7732,3.1974,0;-4.7702,1.0893,0;

Duplicates ChEBI191631_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191631_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191631_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191631_s0.sdf

Formula	C₂₆H₂₈O₁₁
MW	516.5
InChIKey	DOIIPZVFYVWPPS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	11
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	-0.22
logP	1.2642
PSA	190.28
MR	131.854
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-404.74503
PM7_Total_Energy_ev	-6819.04459
PM7_Electronic_Energy_ev	-62357.99668
PM7_Dipole_Debye	5.11684
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.169
PM7_LUMO_Energy_ev	-0.927
PM7_COSMO_Area_square_ang	473.76
PM7_COSMO_Volue_cubic_ang	580.59
PM7_Electron_Affinity_ev	0.927
PM7_Ionization_Energy_ev	9.169
PM7_Energy_Gap_ev	8.242
PM7_Global_Hardness_ev	4.121
PM7_Global_Softness_ev	0.2426595486532395
PM7_Chemical_Potential_ev	-5.048
PM7_Electronigativity_ev	5.048
PM7_Back_Donation_Energy_ev	-1.03025
PM7_Electrophilicity_ev	3.0917621936423196
OPENEYE_Name	3-(2,4-dihydroxyphenyl)-5-hydroxy-6-(3-methylbut-2-enyl)-7-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one
SMILES	c1cc(cc(c1c2coc3cc(c(c(c3c2=O)O)CC=C(C)C)OC4C(C(C(C(O4)CO)O)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2cc3occ(c(=O)c3c(c2CC=C(C)C)O)c2ccc(cc2O)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C26H28O11/c1-11(2)3-5-14-17(36-26-25(34)24(33)23(32)19(9-27)37-26)8-18-20(21(14)30)22(31)15(10-35-18)13-6-4-12(28)7-16(13)29/h3-4,6-8,10,19,23-30,32-34H,5,9H2,1-2H3
InChI_3D	1S/C26H28O11/c1-11(2)3-5-14-17(36-26-25(34)24(33)23(32)19(9-27)37-26)8-18-20(21(14)30)22(31)15(10-35-18)13-6-4-12(28)7-16(13)29/h3-4,6-8,10,19,23-30,32-34H,5,9H2,1-2H3/t19-,23-,24+,25+,26-/m1/s1
AuxInfo	1/0/N:23,24,16,2,25,1,4,3,26,13,17,9,5,7,14,11,10,8,21,6,12,15,19,18,20,22,36,30,31,32,27,34,33,35,28,37,29/E:(1,2)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;d3s6;s2d4;s3d7;s4d5;d6s7;;s5d13;s6s14;;d16;;s18;s18;s19;s20;s17;s17;s7s16;s21;d15;s8s13;s21s22;s9;s11;s12;s18;s19;s20;s26;s10s22;s1;s2;s3;s4;s13;s16;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s30;s31;s32;s33;s34;s35;s36;/rC:4.3351,-1.5111,0;5.1998,-2.0135,0;.868,1.5138,0;6.0758,-.5157,0;4.3408,-.5059,0;1.736,-.0012,0;;1.7374,1.0057,0;6.0701,-1.5209,0;0,1.0057,0;5.2111,-.0031,0;.868,-.4978,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;-1.7306,-1.0025,0;-1.7292,-2.0025,0;-1.1701,4.2122,0;-2.1556,4.0423,0;-.5258,3.4474,0;-2.5003,3.098,0;-.8705,2.5031,0;-2.5945,-2.5038,0;-.8624,-2.5012,0;-.8653,-.5013,0;-3.6317,1.763,0;2.5998,-1.5032,0;2.6052,1.5109,0;-1.8595,2.3236,0;6.9326,-2.027,0;5.2168,.9969,0;.8675,-1.4978,0;.3454,5.0872,0;-2.1506,5.7923,0;.3402,2.9474,0;-4.2782,1,0;-.8675,1.5031,0;3.9011,-1.7593,0;5.197,-2.5135,0;.8678,2.0138,0;6.5109,-.2694,0;3.911,1.2524,0;-2.164,-.7531,0;-1.3403,4.6823,0;-2.6479,4.1301,0;-.2048,3.8307,0;-2.9326,3.3493,0;-.378,2.4168,0;-2.8451,-2.0711,0;-2.3438,-2.9364,0;-3.0271,-2.7544,0;-.613,-2.0679,0;-1.1118,-2.9346,0;-.429,-2.7506,0;-1.1159,-.0686,0;-.6147,-.9339,0;-4.0132,2.0862,0;-3.2503,1.4397,0;7.3673,-1.78,0;5.6512,1.2444,0;1.3004,-1.748,0;.3454,5.5872,0;-2.5829,6.0435,0;.7732,3.1974,0;-4.7702,1.0893,0;
Duplicates	ChEBI191631_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191631_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191631_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191631_s0.sdf