CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191634_s0 (105412)

Formula C₂₆H₃₀O₁₃

MW 550.52

InChIKey NLALNSGFXCKLLY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 9

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 -1.18

logP -1.2577

PSA 204.83

MR 128.122

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -481.84255

PM7_Total_Energy_ev -7436.26537

PM7_Electronic_Energy_ev -68984.07737

PM7_Dipole_Debye 3.844

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.293

PM7_LUMO_Energy_ev -0.424

PM7_COSMO_Area_square_ang 508.67

PM7_COSMO_Volue_cubic_ang 610.96

PM7_Electron_Affinity_ev 0.424

PM7_Ionization_Energy_ev 9.293

PM7_Energy_Gap_ev 8.869

PM7_Global_Hardness_ev 4.4345

PM7_Global_Softness_ev 0.22550456646747097

PM7_Chemical_Potential_ev -4.8585

PM7_Electronigativity_ev 4.8585

PM7_Back_Donation_Energy_ev -1.108625

PM7_Electrophilicity_ev 2.661520154470628

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

SMILES c1cc(cc2c1C(=O)CC(O2)c3ccc(cc3)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(CO5)(CO)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2ccc3c(c2)O[C@H](CC3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@H]1O)O)O[C@H]1OC[C@@]([C@@H]1O)(O)CO

InChI 1/C26H30O13/c27-9-19-20(31)21(32)22(39-25-23(33)26(34,10-28)11-35-25)24(38-19)36-14-5-6-15-16(30)8-17(37-18(15)7-14)12-1-3-13(29)4-2-12/h1-7,17,19-25,27-29,31-34H,8-11H2

InChI_3D 1S/C26H30O13/c27-9-19-20(31)21(32)22(39-25-23(33)26(34,10-28)11-35-25)24(38-19)36-14-5-6-15-16(30)8-17(37-18(15)7-14)12-1-3-13(29)4-2-12/h1-7,17,19-25,27-29,31-34H,8-11H2/t17-,19-,20+,21+,22-,23-,24-,25-,26+/m1/s1

AuxInfo 1/0/N:2,3,5,6,4,1,7,14,25,26,15,9,11,12,8,13,16,10,21,18,17,19,20,22,23,24,36,37,31,27,33,32,34,35,29,38,28,30,39/E:(1,2)(3,4)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1;s2d3;s7d8;s5d6;s4d7;s8;s13;;s9s14;;s17;s17;;s18;s19;s20;s15s20;s21;s24;d13;s10s16;s15s23;s21s22;s11;s17;s18;s20;s24;s25;s26;s12s22;s19s23;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s25;s25;s26;s26;s31;s32;s33;s34;s35;s36;s37;/rC:.868,-.4978,0;3.179,2.7081,0;4.8077,2.1103,0;;3.5253,3.6518,0;5.1541,3.054,0;.868,1.5138,0;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;4.5146,3.8295,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;-4.0309,6.1801,0;3.4774,1.0034,0;-3.713,.2595,0;-3.0731,-.509,0;-3.3728,1.1999,0;-4.3671,4.5934,0;-2.083,-.3354,0;-2.3827,1.3736,0;-3.3729,4.6999,0;-4.7739,5.5085,0;-2.0881,-2.0854,0;-5.804,6.9232,0;2.5999,-1.5032,0;2.6052,1.5109,0;-3.161,5.6776,0;-1.7328,.6068,0;4.8591,4.7683,0;-5.2285,1.1345,0;-4.5911,-1.3796,0;-6.0313,4.0521,0;-5.6399,5.0083,0;-2.091,-3.0854,0;-6.3927,7.7316,0;-1.5182,1.8762,0;-3.3728,2.9499,0;.8677,-.9978,0;2.6865,2.6219,0;5.1275,1.726,0;-.4327,-.2506,0;3.2038,4.0347,0;5.6469,3.138,0;.8678,2.0138,0;3.9687,.0821,0;3.6456,-.474,0;-3.7372,6.5847,0;-4.4028,6.5142,0;3.9696,.9156,0;-4.0351,-.1229,0;-2.903,-.9792,0;-3.8653,1.2863,0;-4.2626,4.1044,0;-1.591,-.4246,0;-2.5542,1.8432,0;-2.8757,4.6467,0;-2.5881,-2.0839,0;-1.5881,-2.0868,0;-5.3998,7.2175,0;-6.2082,6.6289,0;4.5388,5.1521,0;-5.6615,.8845,0;-4.5926,-1.8796,0;-6.1351,3.563,0;-6.0729,5.2582,0;-2.5247,-3.3341,0;-6.1898,8.1886,0;

Duplicates ChEBI191634_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191634_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191634_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191634_s0.sdf

Formula	C₂₆H₃₀O₁₃
MW	550.52
InChIKey	NLALNSGFXCKLLY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	9
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	-1.18
logP	-1.2577
PSA	204.83
MR	128.122
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-481.84255
PM7_Total_Energy_ev	-7436.26537
PM7_Electronic_Energy_ev	-68984.07737
PM7_Dipole_Debye	3.844
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.293
PM7_LUMO_Energy_ev	-0.424
PM7_COSMO_Area_square_ang	508.67
PM7_COSMO_Volue_cubic_ang	610.96
PM7_Electron_Affinity_ev	0.424
PM7_Ionization_Energy_ev	9.293
PM7_Energy_Gap_ev	8.869
PM7_Global_Hardness_ev	4.4345
PM7_Global_Softness_ev	0.22550456646747097
PM7_Chemical_Potential_ev	-4.8585
PM7_Electronigativity_ev	4.8585
PM7_Back_Donation_Energy_ev	-1.108625
PM7_Electrophilicity_ev	2.661520154470628
OPENEYE_Name	(2~{R})-7-[(2~{S},3~{R},4~{S},5~{R},6~{R})-3-[(2~{R},3~{S},4~{S})-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2-(4-hydroxyphenyl)chroman-4-one
SMILES	c1cc(cc2c1C(=O)CC(O2)c3ccc(cc3)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(CO5)(CO)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2ccc3c(c2)O[C@H](CC3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@H]1O)O)O[C@H]1OC[C@@]([C@@H]1O)(O)CO
InChI	1/C26H30O13/c27-9-19-20(31)21(32)22(39-25-23(33)26(34,10-28)11-35-25)24(38-19)36-14-5-6-15-16(30)8-17(37-18(15)7-14)12-1-3-13(29)4-2-12/h1-7,17,19-25,27-29,31-34H,8-11H2
InChI_3D	1S/C26H30O13/c27-9-19-20(31)21(32)22(39-25-23(33)26(34,10-28)11-35-25)24(38-19)36-14-5-6-15-16(30)8-17(37-18(15)7-14)12-1-3-13(29)4-2-12/h1-7,17,19-25,27-29,31-34H,8-11H2/t17-,19-,20+,21+,22-,23-,24-,25-,26+/m1/s1
AuxInfo	1/0/N:2,3,5,6,4,1,7,14,25,26,15,9,11,12,8,13,16,10,21,18,17,19,20,22,23,24,36,37,31,27,33,32,34,35,29,38,28,30,39/E:(1,2)(3,4)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1;s2d3;s7d8;s5d6;s4d7;s8;s13;;s9s14;;s17;s17;;s18;s19;s20;s15s20;s21;s24;d13;s10s16;s15s23;s21s22;s11;s17;s18;s20;s24;s25;s26;s12s22;s19s23;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s25;s25;s26;s26;s31;s32;s33;s34;s35;s36;s37;/rC:.868,-.4978,0;3.179,2.7081,0;4.8077,2.1103,0;;3.5253,3.6518,0;5.1541,3.054,0;.868,1.5138,0;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;4.5146,3.8295,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;-4.0309,6.1801,0;3.4774,1.0034,0;-3.713,.2595,0;-3.0731,-.509,0;-3.3728,1.1999,0;-4.3671,4.5934,0;-2.083,-.3354,0;-2.3827,1.3736,0;-3.3729,4.6999,0;-4.7739,5.5085,0;-2.0881,-2.0854,0;-5.804,6.9232,0;2.5999,-1.5032,0;2.6052,1.5109,0;-3.161,5.6776,0;-1.7328,.6068,0;4.8591,4.7683,0;-5.2285,1.1345,0;-4.5911,-1.3796,0;-6.0313,4.0521,0;-5.6399,5.0083,0;-2.091,-3.0854,0;-6.3927,7.7316,0;-1.5182,1.8762,0;-3.3728,2.9499,0;.8677,-.9978,0;2.6865,2.6219,0;5.1275,1.726,0;-.4327,-.2506,0;3.2038,4.0347,0;5.6469,3.138,0;.8678,2.0138,0;3.9687,.0821,0;3.6456,-.474,0;-3.7372,6.5847,0;-4.4028,6.5142,0;3.9696,.9156,0;-4.0351,-.1229,0;-2.903,-.9792,0;-3.8653,1.2863,0;-4.2626,4.1044,0;-1.591,-.4246,0;-2.5542,1.8432,0;-2.8757,4.6467,0;-2.5881,-2.0839,0;-1.5881,-2.0868,0;-5.3998,7.2175,0;-6.2082,6.6289,0;4.5388,5.1521,0;-5.6615,.8845,0;-4.5926,-1.8796,0;-6.1351,3.563,0;-6.0729,5.2582,0;-2.5247,-3.3341,0;-6.1898,8.1886,0;
Duplicates	ChEBI191634_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191634_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191634_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191634_s0.sdf