CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187075 (101523)

Formula C₂₆H₂₈O₁₃

MW 548.5

InChIKey VXFVOLUPWBOJSY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 13

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -1.21

logP -1.1908

PSA 208.74

MR 130.541

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -459.87102

PM7_Total_Energy_ev -7408.69112

PM7_Electronic_Energy_ev -67791.838

PM7_Dipole_Debye 5.51195

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.866

PM7_LUMO_Energy_ev -0.54

PM7_COSMO_Area_square_ang 503.26

PM7_COSMO_Volue_cubic_ang 607.43

PM7_Electron_Affinity_ev 0.54

PM7_Ionization_Energy_ev 8.866

PM7_Energy_Gap_ev 8.326

PM7_Global_Hardness_ev 4.163

PM7_Global_Softness_ev 0.24021138601969733

PM7_Chemical_Potential_ev -4.703

PM7_Electronigativity_ev 4.703

PM7_Back_Donation_Energy_ev -1.04075

PM7_Electrophilicity_ev 2.6565228200816717

OPENEYE_Name 7-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-[[(2~{R},3~{R},4~{R})-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-3-(4-hydroxyphenyl)chromen-4-one

SMILES c1cc(ccc1c2coc3cc(ccc3c2=O)OC4C(C(C(C(O4)COC5C(C(CO5)(CO)O)O)O)O)O)O

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

InChI 1/C26H28O13/c27-10-26(34)11-37-25(23(26)33)36-9-18-20(30)21(31)22(32)24(39-18)38-14-5-6-15-17(7-14)35-8-16(19(15)29)12-1-3-13(28)4-2-12/h1-8,18,20-25,27-28,30-34H,9-11H2

InChI_3D 1S/C26H28O13/c27-10-26(34)11-37-25(23(26)33)36-9-18-20(30)21(31)22(32)24(39-18)38-14-5-6-15-17(7-14)35-8-16(19(15)29)12-1-3-13(28)4-2-12/h1-8,18,20-25,27-28,30-34H,9-11H2/t18-,20-,21+,22-,23+,24-,25-,26-/m1/s1

AuxInfo 1/0/N:1,2,4,5,6,3,7,13,25,26,16,8,11,12,9,14,10,21,15,18,17,19,20,22,23,24,37,31,27,33,32,34,35,36,28,39,29,38,30/E:(1,2)(3,4)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;;s8d13;s9s14;;;s17;s17;;s18;s19;s20;s16s20;s21;s24;d15;s10s13;s16s23;s21s22;s11;s17;s18;s19;s20;s24;s26;s12s22;s23s25;s1;s2;s3;s4;s5;s6;s7;s13;s16;s16;s17;s18;s19;s20;s21;s22;s23;s25;s25;s26;s26;s31;s32;s33;s34;s35;s36;s37;/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;-.464,7.5296,0;-3.3584,.3957,0;-3.7096,1.332,0;-2.3728,.226,0;-.6732,5.9212,0;-3.0688,2.1065,0;-1.732,1.0005,0;-1.5758,6.3516,0;.0142,6.6496,0;-2.4882,3.7574,0;1.4553,7.6424,0;2.5999,-1.5032,0;2.6052,1.5109,0;-1.4513,7.3442,0;-2.0768,1.9447,0;6.9438,-2.0181,0;-3.3479,-1.3543,0;-5.2173,.4436,0;-1.5038,-.2688,0;.7172,4.8585,0;.6651,5.8904,0;2.2788,8.2097,0;-.8675,1.5031,0;-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;-.6068,8.0088,0;-.0022,7.7214,0;-3.8501,.305,0;-4.034,1.7125,0;-2.5415,-.2447,0;-.934,5.4946,0;-3.504,2.3526,0;-1.4088,.6191,0;-2.0624,6.4663,0;-2.9599,3.9233,0;-2.0165,3.5915,0;1.1716,8.0541,0;1.739,7.2307,0;7.3775,-1.7692,0;-3.7794,-1.6068,0;-5.6525,.6898,0;-1.5008,-.7688,0;.6528,4.3626,0;1.1566,5.9825,0;2.239,8.7082,0;

Duplicates ChEBI187075

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187075.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187075.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187075.sdf

Formula	C₂₆H₂₈O₁₃
MW	548.5
InChIKey	VXFVOLUPWBOJSY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	13
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-1.21
logP	-1.1908
PSA	208.74
MR	130.541
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-459.87102
PM7_Total_Energy_ev	-7408.69112
PM7_Electronic_Energy_ev	-67791.838
PM7_Dipole_Debye	5.51195
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.866
PM7_LUMO_Energy_ev	-0.54
PM7_COSMO_Area_square_ang	503.26
PM7_COSMO_Volue_cubic_ang	607.43
PM7_Electron_Affinity_ev	0.54
PM7_Ionization_Energy_ev	8.866
PM7_Energy_Gap_ev	8.326
PM7_Global_Hardness_ev	4.163
PM7_Global_Softness_ev	0.24021138601969733
PM7_Chemical_Potential_ev	-4.703
PM7_Electronigativity_ev	4.703
PM7_Back_Donation_Energy_ev	-1.04075
PM7_Electrophilicity_ev	2.6565228200816717
OPENEYE_Name	7-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-[[(2~{R},3~{R},4~{R})-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-3-(4-hydroxyphenyl)chromen-4-one
SMILES	c1cc(ccc1c2coc3cc(ccc3c2=O)OC4C(C(C(C(O4)COC5C(C(CO5)(CO)O)O)O)O)O)O
Canonical_SMILES	OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](Oc2ccc3c(c2)occ(c3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C26H28O13/c27-10-26(34)11-37-25(23(26)33)36-9-18-20(30)21(31)22(32)24(39-18)38-14-5-6-15-17(7-14)35-8-16(19(15)29)12-1-3-13(28)4-2-12/h1-8,18,20-25,27-28,30-34H,9-11H2
InChI_3D	1S/C26H28O13/c27-10-26(34)11-37-25(23(26)33)36-9-18-20(30)21(31)22(32)24(39-18)38-14-5-6-15-17(7-14)35-8-16(19(15)29)12-1-3-13(28)4-2-12/h1-8,18,20-25,27-28,30-34H,9-11H2/t18-,20-,21+,22-,23+,24-,25-,26-/m1/s1
AuxInfo	1/0/N:1,2,4,5,6,3,7,13,25,26,16,8,11,12,9,14,10,21,15,18,17,19,20,22,23,24,37,31,27,33,32,34,35,36,28,39,29,38,30/E:(1,2)(3,4)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;;s8d13;s9s14;;;s17;s17;;s18;s19;s20;s16s20;s21;s24;d15;s10s13;s16s23;s21s22;s11;s17;s18;s19;s20;s24;s26;s12s22;s23s25;s1;s2;s3;s4;s5;s6;s7;s13;s16;s16;s17;s18;s19;s20;s21;s22;s23;s25;s25;s26;s26;s31;s32;s33;s34;s35;s36;s37;/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;-.464,7.5296,0;-3.3584,.3957,0;-3.7096,1.332,0;-2.3728,.226,0;-.6732,5.9212,0;-3.0688,2.1065,0;-1.732,1.0005,0;-1.5758,6.3516,0;.0142,6.6496,0;-2.4882,3.7574,0;1.4553,7.6424,0;2.5999,-1.5032,0;2.6052,1.5109,0;-1.4513,7.3442,0;-2.0768,1.9447,0;6.9438,-2.0181,0;-3.3479,-1.3543,0;-5.2173,.4436,0;-1.5038,-.2688,0;.7172,4.8585,0;.6651,5.8904,0;2.2788,8.2097,0;-.8675,1.5031,0;-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;-.6068,8.0088,0;-.0022,7.7214,0;-3.8501,.305,0;-4.034,1.7125,0;-2.5415,-.2447,0;-.934,5.4946,0;-3.504,2.3526,0;-1.4088,.6191,0;-2.0624,6.4663,0;-2.9599,3.9233,0;-2.0165,3.5915,0;1.1716,8.0541,0;1.739,7.2307,0;7.3775,-1.7692,0;-3.7794,-1.6068,0;-5.6525,.6898,0;-1.5008,-.7688,0;.6528,4.3626,0;1.1566,5.9825,0;2.239,8.7082,0;
Duplicates	ChEBI187075
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187075.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187075.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187075.sdf