CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189500 (103707)

Formula C₂₆H₃₀O₁₃

MW 550.52

InChIKey KEABDZDFSMGRQX-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 -1.6088

PSA 204.83

MR 127.861

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -470.74384

PM7_Total_Energy_ev -7435.88716

PM7_Electronic_Energy_ev -64704.87147

PM7_Dipole_Debye 3.91414

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.187

PM7_LUMO_Energy_ev -0.449

PM7_COSMO_Area_square_ang 523.75

PM7_COSMO_Volue_cubic_ang 607.61

PM7_Electron_Affinity_ev 0.449

PM7_Ionization_Energy_ev 9.187

PM7_Energy_Gap_ev 8.738

PM7_Global_Hardness_ev 4.369

PM7_Global_Softness_ev 0.22888532845044632

PM7_Chemical_Potential_ev -4.818

PM7_Electronigativity_ev 4.818

PM7_Back_Donation_Energy_ev -1.09225

PM7_Electrophilicity_ev 2.6565717555504693

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

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

Canonical_SMILES OC[C@H]1O[C@@H](Oc2ccc(cc2)[C@@H]2CC(=O)c3c(O2)cc(cc3)O[C@@H]2OC[C@]([C@H]2O)(O)CO)[C@@H]([C@H]([C@@H]1O)O)O

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

InChI_3D 1S/C26H30O13/c27-9-19-20(30)21(31)22(32)24(39-19)36-13-3-1-12(2-4-13)17-8-16(29)15-6-5-14(7-18(15)38-17)37-25-23(33)26(34,10-28)11-35-25/h1-7,17,19-25,27-28,30-34H,8-11H2/t17-,19+,20+,21-,22+,23-,24+,25-,26+/m0/s1

AuxInfo 1/0/N:2,3,5,6,4,1,7,14,25,26,15,9,11,12,8,13,16,10,21,18,17,19,20,22,23,24,36,37,27,32,31,33,34,35,29,38,39,28,30/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;s17;s18;s19;s20;s24;s25;s26;s11s22;s12s23;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;-3.9907,.4485,0;3.4774,1.0034,0;3.3489,7.0376,0;4.2129,7.5412,0;3.3472,6.0375,0;-2.788,1.5367,0;5.084,7.0397,0;4.2184,5.536,0;-2.3804,.6236,0;-3.7837,1.4284,0;6.809,6.7447,0;-5.5244,1.6079,0;2.5999,-1.5032,0;2.6052,1.5109,0;-3.1191,-.051,0;5.0912,6.0345,0;1.6256,6.7332,0;3.0837,8.8782,0;3.0055,5.0977,0;-3.1565,3.2474,0;-3.7865,2.4284,0;7.7947,6.5762,0;-6.5192,1.7104,0;4.8591,4.7683,0;-.8675,1.5031,0;.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;-4.193,-.0088,0;-4.4666,.6021,0;3.9696,.9156,0;3.1768,7.507,0;4.5334,7.9249,0;2.8549,6.1247,0;-2.3128,1.692,0;5.2535,7.5101,0;3.8967,5.1532,0;-2.0845,.2205,0;6.8933,7.2376,0;6.7247,6.2519,0;-5.5757,1.1105,0;-5.4732,2.1052,0;1.3041,7.1161,0;3.2532,9.3485,0;2.5131,5.0108,0;-2.7859,3.583,0;-4.2202,2.6772,0;8.1141,6.9609,0;-6.8123,1.3053,0;

Duplicates ChEBI189500

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189500.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189500.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189500.sdf

Formula	C₂₆H₃₀O₁₃
MW	550.52
InChIKey	KEABDZDFSMGRQX-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	-1.6088
PSA	204.83
MR	127.861
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-470.74384
PM7_Total_Energy_ev	-7435.88716
PM7_Electronic_Energy_ev	-64704.87147
PM7_Dipole_Debye	3.91414
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.187
PM7_LUMO_Energy_ev	-0.449
PM7_COSMO_Area_square_ang	523.75
PM7_COSMO_Volue_cubic_ang	607.61
PM7_Electron_Affinity_ev	0.449
PM7_Ionization_Energy_ev	9.187
PM7_Energy_Gap_ev	8.738
PM7_Global_Hardness_ev	4.369
PM7_Global_Softness_ev	0.22888532845044632
PM7_Chemical_Potential_ev	-4.818
PM7_Electronigativity_ev	4.818
PM7_Back_Donation_Energy_ev	-1.09225
PM7_Electrophilicity_ev	2.6565717555504693
OPENEYE_Name	(2~{S})-7-[(2~{S},3~{R},4~{R})-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-2-[4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]chroman-4-one
SMILES	c1cc(cc2c1C(=O)CC(O2)c3ccc(cc3)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(CO5)(CO)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2ccc(cc2)[C@@H]2CC(=O)c3c(O2)cc(cc3)O[C@@H]2OC[C@]([C@H]2O)(O)CO)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C26H30O13/c27-9-19-20(30)21(31)22(32)24(39-19)36-13-3-1-12(2-4-13)17-8-16(29)15-6-5-14(7-18(15)38-17)37-25-23(33)26(34,10-28)11-35-25/h1-7,17,19-25,27-28,30-34H,8-11H2
InChI_3D	1S/C26H30O13/c27-9-19-20(30)21(31)22(32)24(39-19)36-13-3-1-12(2-4-13)17-8-16(29)15-6-5-14(7-18(15)38-17)37-25-23(33)26(34,10-28)11-35-25/h1-7,17,19-25,27-28,30-34H,8-11H2/t17-,19+,20+,21-,22+,23-,24+,25-,26+/m0/s1
AuxInfo	1/0/N:2,3,5,6,4,1,7,14,25,26,15,9,11,12,8,13,16,10,21,18,17,19,20,22,23,24,36,37,27,32,31,33,34,35,29,38,39,28,30/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;s17;s18;s19;s20;s24;s25;s26;s11s22;s12s23;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;-3.9907,.4485,0;3.4774,1.0034,0;3.3489,7.0376,0;4.2129,7.5412,0;3.3472,6.0375,0;-2.788,1.5367,0;5.084,7.0397,0;4.2184,5.536,0;-2.3804,.6236,0;-3.7837,1.4284,0;6.809,6.7447,0;-5.5244,1.6079,0;2.5999,-1.5032,0;2.6052,1.5109,0;-3.1191,-.051,0;5.0912,6.0345,0;1.6256,6.7332,0;3.0837,8.8782,0;3.0055,5.0977,0;-3.1565,3.2474,0;-3.7865,2.4284,0;7.7947,6.5762,0;-6.5192,1.7104,0;4.8591,4.7683,0;-.8675,1.5031,0;.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;-4.193,-.0088,0;-4.4666,.6021,0;3.9696,.9156,0;3.1768,7.507,0;4.5334,7.9249,0;2.8549,6.1247,0;-2.3128,1.692,0;5.2535,7.5101,0;3.8967,5.1532,0;-2.0845,.2205,0;6.8933,7.2376,0;6.7247,6.2519,0;-5.5757,1.1105,0;-5.4732,2.1052,0;1.3041,7.1161,0;3.2532,9.3485,0;2.5131,5.0108,0;-2.7859,3.583,0;-4.2202,2.6772,0;8.1141,6.9609,0;-6.8123,1.3053,0;
Duplicates	ChEBI189500
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189500.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189500.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189500.sdf