CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191498_s0 (105295)

Formula C₂₆H₂₆O₁₂

MW 530.48

InChIKey DQNRUSGVMUYAHO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 12

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 0.67

logP 0.7613

PSA 171.19

MR 129.193

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -422.81302

PM7_Total_Energy_ev -7086.74569

PM7_Electronic_Energy_ev -65847.82117

PM7_Dipole_Debye 3.60581

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.865

PM7_LUMO_Energy_ev -0.84

PM7_COSMO_Area_square_ang 460.4

PM7_COSMO_Volue_cubic_ang 597.1

PM7_Electron_Affinity_ev 0.84

PM7_Ionization_Energy_ev 8.865

PM7_Energy_Gap_ev 8.025

PM7_Global_Hardness_ev 4.0125

PM7_Global_Softness_ev 0.24922118380062305

PM7_Chemical_Potential_ev -4.8525

PM7_Electronigativity_ev 4.8525

PM7_Back_Donation_Energy_ev -1.003125

PM7_Electrophilicity_ev 2.9341752336448597

OPENEYE_Name ~{O}1-methyl ~{O}3-[[(2~{R},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-[3-(4-methoxyphenyl)-4-oxo-chromen-7-yl]oxy-tetrahydropyran-2-yl]methyl] propanedioate

SMILES c1cc(ccc1c2coc3cc(ccc3c2=O)OC4C(C(C(C(O4)COC(=O)CC(=O)OC)O)O)O)OC

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

InChI 1/C26H26O12/c1-33-14-5-3-13(4-6-14)17-11-35-18-9-15(7-8-16(18)22(17)29)37-26-25(32)24(31)23(30)19(38-26)12-36-21(28)10-20(27)34-2/h3-9,11,19,23-26,30-32H,10,12H2,1-2H3

InChI_3D 1S/C26H26O12/c1-33-14-5-3-13(4-6-14)17-11-35-18-9-15(7-8-16(18)22(17)29)37-26-25(32)24(31)23(30)19(38-26)12-36-21(28)10-20(27)34-2/h3-9,11,19,23-26,30-32H,10,12H2,1-2H3/t19-,23-,24+,25+,26-/m1/s1

AuxInfo 1/0/N:23,24,1,2,4,5,6,3,7,25,13,26,8,11,12,9,14,10,21,16,17,15,19,18,20,22,28,29,27,33,32,34,36,37,30,38,35,31/E:(3,4)(5,6)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;;s8d13;s9s14;;;;s18;s18;s19;s20;;;s16s17;s21;d15;d16;d17;s10s13;s21s22;s18;s19;s20;s12s22;s11s23;s16s24;s17s26;s1;s2;s3;s4;s5;s6;s7;s13;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s32;s33;s34;/rC:5.2067,-.0057,0;4.3352,-1.5059,0;.868,-.4978,0;6.0759,-.5106,0;5.2044,-2.0109,0;;.868,1.5138,0;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;6.0791,-1.5158,0;0,1.0057,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;-.51,6.7718,0;-1.1735,4.8851,0;-3.3584,.3957,0;-3.7096,1.332,0;-2.3728,.226,0;-3.0688,2.1065,0;-1.732,1.0005,0;7.8112,-1.5204,0;.8047,7.8995,0;-.8418,5.8284,0;-2.4882,3.7574,0;2.5999,-1.5032,0;-1.161,7.5308,0;-.5225,4.1261,0;2.6052,1.5109,0;-2.0768,1.9447,0;-3.3479,-1.3543,0;-5.2173,.4436,0;-1.5038,-.2688,0;-.8675,1.5031,0;6.9438,-2.0181,0;.4729,6.9561,0;-2.1564,4.7007,0;5.2073,.4943,0;3.9012,-1.7541,0;.8677,-.9978,0;6.5088,-.2605,0;5.2016,-2.5108,0;-.4327,-.2506,0;.8678,2.0138,0;3.911,1.2524,0;-3.8501,.305,0;-4.034,1.7125,0;-2.5415,-.2447,0;-3.504,2.3526,0;-1.4088,.6191,0;7.5624,-1.0867,0;8.06,-1.9541,0;8.2449,-1.2716,0;1.2764,7.7336,0;.333,8.0654,0;.9706,8.3711,0;-1.3134,5.9943,0;-.3701,5.6625,0;-2.0165,3.5915,0;-2.9599,3.9233,0;-3.7794,-1.6068,0;-5.6525,.6898,0;-1.5008,-.7688,0;

Duplicates ChEBI191498_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191498_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191498_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191498_s0.sdf

Formula	C₂₆H₂₆O₁₂
MW	530.48
InChIKey	DQNRUSGVMUYAHO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	12
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	0.67
logP	0.7613
PSA	171.19
MR	129.193
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-422.81302
PM7_Total_Energy_ev	-7086.74569
PM7_Electronic_Energy_ev	-65847.82117
PM7_Dipole_Debye	3.60581
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.865
PM7_LUMO_Energy_ev	-0.84
PM7_COSMO_Area_square_ang	460.4
PM7_COSMO_Volue_cubic_ang	597.1
PM7_Electron_Affinity_ev	0.84
PM7_Ionization_Energy_ev	8.865
PM7_Energy_Gap_ev	8.025
PM7_Global_Hardness_ev	4.0125
PM7_Global_Softness_ev	0.24922118380062305
PM7_Chemical_Potential_ev	-4.8525
PM7_Electronigativity_ev	4.8525
PM7_Back_Donation_Energy_ev	-1.003125
PM7_Electrophilicity_ev	2.9341752336448597
OPENEYE_Name	~{O}1-methyl ~{O}3-[[(2~{R},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-[3-(4-methoxyphenyl)-4-oxo-chromen-7-yl]oxy-tetrahydropyran-2-yl]methyl] propanedioate
SMILES	c1cc(ccc1c2coc3cc(ccc3c2=O)OC4C(C(C(C(O4)COC(=O)CC(=O)OC)O)O)O)OC
Canonical_SMILES	COC(=O)CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(c2)occ(c3=O)c2ccc(cc2)OC)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C26H26O12/c1-33-14-5-3-13(4-6-14)17-11-35-18-9-15(7-8-16(18)22(17)29)37-26-25(32)24(31)23(30)19(38-26)12-36-21(28)10-20(27)34-2/h3-9,11,19,23-26,30-32H,10,12H2,1-2H3
InChI_3D	1S/C26H26O12/c1-33-14-5-3-13(4-6-14)17-11-35-18-9-15(7-8-16(18)22(17)29)37-26-25(32)24(31)23(30)19(38-26)12-36-21(28)10-20(27)34-2/h3-9,11,19,23-26,30-32H,10,12H2,1-2H3/t19-,23-,24+,25+,26-/m1/s1
AuxInfo	1/0/N:23,24,1,2,4,5,6,3,7,25,13,26,8,11,12,9,14,10,21,16,17,15,19,18,20,22,28,29,27,33,32,34,36,37,30,38,35,31/E:(3,4)(5,6)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;;s8d13;s9s14;;;;s18;s18;s19;s20;;;s16s17;s21;d15;d16;d17;s10s13;s21s22;s18;s19;s20;s12s22;s11s23;s16s24;s17s26;s1;s2;s3;s4;s5;s6;s7;s13;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s32;s33;s34;/rC:5.2067,-.0057,0;4.3352,-1.5059,0;.868,-.4978,0;6.0759,-.5106,0;5.2044,-2.0109,0;;.868,1.5138,0;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;6.0791,-1.5158,0;0,1.0057,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;-.51,6.7718,0;-1.1735,4.8851,0;-3.3584,.3957,0;-3.7096,1.332,0;-2.3728,.226,0;-3.0688,2.1065,0;-1.732,1.0005,0;7.8112,-1.5204,0;.8047,7.8995,0;-.8418,5.8284,0;-2.4882,3.7574,0;2.5999,-1.5032,0;-1.161,7.5308,0;-.5225,4.1261,0;2.6052,1.5109,0;-2.0768,1.9447,0;-3.3479,-1.3543,0;-5.2173,.4436,0;-1.5038,-.2688,0;-.8675,1.5031,0;6.9438,-2.0181,0;.4729,6.9561,0;-2.1564,4.7007,0;5.2073,.4943,0;3.9012,-1.7541,0;.8677,-.9978,0;6.5088,-.2605,0;5.2016,-2.5108,0;-.4327,-.2506,0;.8678,2.0138,0;3.911,1.2524,0;-3.8501,.305,0;-4.034,1.7125,0;-2.5415,-.2447,0;-3.504,2.3526,0;-1.4088,.6191,0;7.5624,-1.0867,0;8.06,-1.9541,0;8.2449,-1.2716,0;1.2764,7.7336,0;.333,8.0654,0;.9706,8.3711,0;-1.3134,5.9943,0;-.3701,5.6625,0;-2.0165,3.5915,0;-2.9599,3.9233,0;-3.7794,-1.6068,0;-5.6525,.6898,0;-1.5008,-.7688,0;
Duplicates	ChEBI191498_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191498_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191498_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191498_s0.sdf