CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190384_s0 (104443)

Formula C₂₆H₂₈O₁₄

MW 564.5

InChIKey MYYACPYOKARWKL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 14

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -1.42

logP -1.8363

PSA 228.97

MR 132.303

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -503.06769

PM7_Total_Energy_ev -7703.99233

PM7_Electronic_Energy_ev -66457.85649

PM7_Dipole_Debye 3.63194

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.053

PM7_LUMO_Energy_ev -0.821

PM7_COSMO_Area_square_ang 517.74

PM7_COSMO_Volue_cubic_ang 606.31

PM7_Electron_Affinity_ev 0.821

PM7_Ionization_Energy_ev 9.053

PM7_Energy_Gap_ev 8.232

PM7_Global_Hardness_ev 4.116

PM7_Global_Softness_ev 0.24295432458697766

PM7_Chemical_Potential_ev -4.937

PM7_Electronigativity_ev 4.937

PM7_Back_Donation_Energy_ev -1.029

PM7_Electrophilicity_ev 2.9608805879494655

OPENEYE_Name 3-[4-[(2~{R},3~{S},4~{S})-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxyphenyl]-5-hydroxy-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(ccc1c2coc3cc(cc(c3c2=O)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(CO5)(CO)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)occ(c3=O)c2ccc(cc2)O[C@H]2OC[C@@]([C@@H]2O)(O)CO)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C26H28O14/c27-7-17-20(31)21(32)22(33)24(40-17)39-13-5-15(29)18-16(6-13)36-8-14(19(18)30)11-1-3-12(4-2-11)38-25-23(34)26(35,9-28)10-37-25/h1-6,8,17,20-25,27-29,31-35H,7,9-10H2

InChI_3D 1S/C26H28O14/c27-7-17-20(31)21(32)22(33)24(40-17)39-13-5-15(29)18-16(6-13)36-8-14(19(18)30)11-1-3-12(4-2-11)38-25-23(34)26(35,9-28)10-37-25/h1-6,8,17,20-25,27-29,31-35H,7,9-10H2/t17-,20-,21+,22+,23-,24-,25-,26+/m1/s1

AuxInfo 1/0/N:1,2,3,4,6,5,25,13,26,16,7,10,11,14,12,9,21,8,15,18,17,19,20,22,23,24,37,38,31,27,33,32,34,35,36,28,29,39,40,30/E:(1,2)(3,4)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;;s7d13;s8s14;;;s17;s17;;s18;s19;s20;s16s20;s21;s24;d15;s9s13;s16s23;s21s22;s12;s17;s18;s19;s20;s24;s25;s26;s10s23;s11s22;s1;s2;s3;s4;s5;s6;s13;s16;s16;s17;s18;s19;s20;s21;s22;s23;s25;s25;s26;s26;s31;s32;s33;s34;s35;s36;s37;s38;/rC:5.2067,-.0057,0;4.3352,-1.5059,0;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;.868,-.4978,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;10.073,-.9812,0;-3.3584,.3957,0;-3.7096,1.332,0;-2.3728,.226,0;8.8641,-2.0625,0;-3.0688,2.1065,0;-1.732,1.0005,0;8.4617,-1.1471,0;9.8604,-1.9599,0;-2.4882,3.7574,0;11.6001,-2.1492,0;2.5998,-1.5032,0;2.6052,1.5109,0;9.2042,-.4767,0;-2.0768,1.9447,0;.8675,-1.4978,0;-3.3479,-1.3543,0;-5.2173,.4436,0;-1.5038,-.2688,0;9.2229,-3.7753,0;9.8575,-2.9599,0;-2.1564,4.7007,0;12.5942,-2.2574,0;6.9438,-2.0181,0;-.8675,1.5031,0;5.2073,.4943,0;3.9012,-1.7541,0;6.5088,-.2605,0;5.2016,-2.5108,0;.8678,2.0138,0;-.4327,-.2506,0;3.911,1.2524,0;10.2778,-.525,0;10.5479,-1.1375,0;-3.8501,.305,0;-4.034,1.7125,0;-2.5415,-.2447,0;8.388,-2.2152,0;-3.504,2.3526,0;-1.4088,.6191,0;8.1681,-.7424,0;-2.9599,3.9233,0;-2.0165,3.5915,0;11.6542,-1.6522,0;11.546,-2.6463,0;1.3004,-1.748,0;-3.7794,-1.6068,0;-5.6525,.6898,0;-1.5008,-.7688,0;8.8504,-4.1088,0;10.2898,-3.2111,0;-2.4819,5.0802,0;12.8896,-1.854,0;

Duplicates ChEBI190384_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190384_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190384_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190384_s0.sdf

Formula	C₂₆H₂₈O₁₄
MW	564.5
InChIKey	MYYACPYOKARWKL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	14
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-1.42
logP	-1.8363
PSA	228.97
MR	132.303
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-503.06769
PM7_Total_Energy_ev	-7703.99233
PM7_Electronic_Energy_ev	-66457.85649
PM7_Dipole_Debye	3.63194
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.053
PM7_LUMO_Energy_ev	-0.821
PM7_COSMO_Area_square_ang	517.74
PM7_COSMO_Volue_cubic_ang	606.31
PM7_Electron_Affinity_ev	0.821
PM7_Ionization_Energy_ev	9.053
PM7_Energy_Gap_ev	8.232
PM7_Global_Hardness_ev	4.116
PM7_Global_Softness_ev	0.24295432458697766
PM7_Chemical_Potential_ev	-4.937
PM7_Electronigativity_ev	4.937
PM7_Back_Donation_Energy_ev	-1.029
PM7_Electrophilicity_ev	2.9608805879494655
OPENEYE_Name	3-[4-[(2~{R},3~{S},4~{S})-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxyphenyl]-5-hydroxy-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(ccc1c2coc3cc(cc(c3c2=O)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(CO5)(CO)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)occ(c3=O)c2ccc(cc2)O[C@H]2OC[C@@]([C@@H]2O)(O)CO)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C26H28O14/c27-7-17-20(31)21(32)22(33)24(40-17)39-13-5-15(29)18-16(6-13)36-8-14(19(18)30)11-1-3-12(4-2-11)38-25-23(34)26(35,9-28)10-37-25/h1-6,8,17,20-25,27-29,31-35H,7,9-10H2
InChI_3D	1S/C26H28O14/c27-7-17-20(31)21(32)22(33)24(40-17)39-13-5-15(29)18-16(6-13)36-8-14(19(18)30)11-1-3-12(4-2-11)38-25-23(34)26(35,9-28)10-37-25/h1-6,8,17,20-25,27-29,31-35H,7,9-10H2/t17-,20-,21+,22+,23-,24-,25-,26+/m1/s1
AuxInfo	1/0/N:1,2,3,4,6,5,25,13,26,16,7,10,11,14,12,9,21,8,15,18,17,19,20,22,23,24,37,38,31,27,33,32,34,35,36,28,29,39,40,30/E:(1,2)(3,4)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;;s7d13;s8s14;;;s17;s17;;s18;s19;s20;s16s20;s21;s24;d15;s9s13;s16s23;s21s22;s12;s17;s18;s19;s20;s24;s25;s26;s10s23;s11s22;s1;s2;s3;s4;s5;s6;s13;s16;s16;s17;s18;s19;s20;s21;s22;s23;s25;s25;s26;s26;s31;s32;s33;s34;s35;s36;s37;s38;/rC:5.2067,-.0057,0;4.3352,-1.5059,0;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;.868,-.4978,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;10.073,-.9812,0;-3.3584,.3957,0;-3.7096,1.332,0;-2.3728,.226,0;8.8641,-2.0625,0;-3.0688,2.1065,0;-1.732,1.0005,0;8.4617,-1.1471,0;9.8604,-1.9599,0;-2.4882,3.7574,0;11.6001,-2.1492,0;2.5998,-1.5032,0;2.6052,1.5109,0;9.2042,-.4767,0;-2.0768,1.9447,0;.8675,-1.4978,0;-3.3479,-1.3543,0;-5.2173,.4436,0;-1.5038,-.2688,0;9.2229,-3.7753,0;9.8575,-2.9599,0;-2.1564,4.7007,0;12.5942,-2.2574,0;6.9438,-2.0181,0;-.8675,1.5031,0;5.2073,.4943,0;3.9012,-1.7541,0;6.5088,-.2605,0;5.2016,-2.5108,0;.8678,2.0138,0;-.4327,-.2506,0;3.911,1.2524,0;10.2778,-.525,0;10.5479,-1.1375,0;-3.8501,.305,0;-4.034,1.7125,0;-2.5415,-.2447,0;8.388,-2.2152,0;-3.504,2.3526,0;-1.4088,.6191,0;8.1681,-.7424,0;-2.9599,3.9233,0;-2.0165,3.5915,0;11.6542,-1.6522,0;11.546,-2.6463,0;1.3004,-1.748,0;-3.7794,-1.6068,0;-5.6525,.6898,0;-1.5008,-.7688,0;8.8504,-4.1088,0;10.2898,-3.2111,0;-2.4819,5.0802,0;12.8896,-1.854,0;
Duplicates	ChEBI190384_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190384_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190384_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190384_s0.sdf