CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4310_s0 (1686)

Formula C₂₆H₃₀O₁₂

MW 534.52

InChIKey FBAPMDCZDDOJRF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 12

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP -2.22

logP -0.2484

PSA 206.6

MR 129.155

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -476.36362

PM7_Total_Energy_ev -7142.3779

PM7_Electronic_Energy_ev -65494.48049

PM7_Dipole_Debye 8.59284

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.025

PM7_LUMO_Energy_ev -0.86

PM7_COSMO_Area_square_ang 488.79

PM7_COSMO_Volue_cubic_ang 588.19

PM7_Electron_Affinity_ev 0.86

PM7_Ionization_Energy_ev 9.025

PM7_Energy_Gap_ev 8.165

PM7_Global_Hardness_ev 4.0825

PM7_Global_Softness_ev 0.2449479485609308

PM7_Chemical_Potential_ev -4.9425

PM7_Electronigativity_ev 4.9425

PM7_Back_Donation_Energy_ev -1.020625

PM7_Electrophilicity_ev 2.9918317513778323

OPENEYE_Name (3~{S})-5,7-dihydroxy-3-[(2~{S})-6-hydroxy-2-(1-hydroxy-1-methyl-ethyl)-2,3-dihydrobenzofuran-5-yl]-8-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]chroman-4-one

SMILES c1c2c(cc(c1C3C(=O)c4c(c(c(cc4O)O)C5C(C(C(C(O5)CO)O)O)O)OC3)O)OC(C2)C(C)(C)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc(c2c1OC[C@@H](C2=O)c1cc2C[C@H](Oc2cc1O)C(O)(C)C)O

InChI 1/C26H30O12/c1-26(2,35)17-4-9-3-10(12(28)6-15(9)37-17)11-8-36-24-18(20(11)31)13(29)5-14(30)19(24)25-23(34)22(33)21(32)16(7-27)38-25/h3,5-6,11,16-17,21-23,25,27-30,32-35H,4,7-8H2,1-2H3

InChI_3D 1S/C26H30O12/c1-26(2,35)17-4-9-3-10(12(28)6-15(9)37-17)11-8-36-24-18(20(11)31)13(29)5-14(30)19(24)25-23(34)22(33)21(32)16(7-27)38-25/h3,5-6,11,16-17,21-23,25,27-30,32-35H,4,7-8H2,1-2H3/t11-,16-,17+,21-,22+,23-,25+/m1/s1

AuxInfo 1/0/N:23,24,1,14,3,2,25,15,5,6,16,10,11,12,8,22,21,4,7,13,20,19,18,9,17,26,37,31,32,33,27,36,35,34,38,28,29,30/E:(1,2)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;;d2s5;d4s7;s2d6;d3s4;s3d7;s4;s5;;s6s13s15;s7;s17;s18;s19;s14;s20;;;s22;s21s23s24;d13;s9s15;s8s21;s17s22;s10;s11;s12;s18;s19;s20;s25;s26;s1;s2;s3;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s31;s32;s33;s34;s35;s36;s37;s38;/rC:4.807,1.1069,0;6.0988,-.4351,0;;1.736,-.0012,0;5.7912,1.2836,0;4.4613,.1679,0;.868,1.5138,0;6.4379,.5117,0;1.7374,1.0057,0;5.1072,-.6031,0;.868,-.4978,0;0,1.0057,0;2.6026,-.5032,0;6.3255,2.1374,0;3.4774,1.0034,0;3.4761,-.0036,0;.8674,3.2638,0;1.857,3.0876,0;2.4989,3.8545,0;2.1611,4.7958,0;7.3026,1.893,0;1.1714,4.972,0;9.0872,2.8298,0;10.0508,1.7947,0;-.3392,5.8554,0;9.0514,1.8304,0;2.5998,-1.5032,0;2.6052,1.5109,0;7.3719,.8884,0;.5196,4.2068,0;4.7617,-1.5415,0;.8675,-1.4978,0;-.8675,1.5031,0;3.3729,2.2131,0;4.0167,4.7256,0;2.1656,6.5458,0;-1.2025,6.3601,0;9.0157,.8311,0;4.4857,1.49,0;6.4199,-.8184,0;-.4327,-.2506,0;6.4969,2.6071,0;5.8763,2.3569,0;3.6497,1.4728,0;3.9696,.9156,0;3.6456,-.474,0;.3752,3.1758,0;1.6857,2.6179,0;2.82,3.4713,0;2.6538,4.8809,0;7.3725,2.3881,0;1.3441,5.4412,0;8.5875,2.8476,0;9.1051,3.3295,0;9.5869,2.8119,0;10.0687,2.2943,0;10.0329,1.295,0;10.5505,1.7768,0;-.5916,5.4237,0;-.0868,6.287,0;4.269,-1.6265,0;1.3004,-1.748,0;-1.2998,1.2518,0;3.8058,2.4633,0;4.449,4.4745,0;2.5992,6.7947,0;-1.6369,6.1126,0;9.4395,.5657,0;

Duplicates ChEBI4310_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4310_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4310_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4310_s0.sdf

Formula	C₂₆H₃₀O₁₂
MW	534.52
InChIKey	FBAPMDCZDDOJRF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	12
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	-2.22
logP	-0.2484
PSA	206.6
MR	129.155
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-476.36362
PM7_Total_Energy_ev	-7142.3779
PM7_Electronic_Energy_ev	-65494.48049
PM7_Dipole_Debye	8.59284
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.025
PM7_LUMO_Energy_ev	-0.86
PM7_COSMO_Area_square_ang	488.79
PM7_COSMO_Volue_cubic_ang	588.19
PM7_Electron_Affinity_ev	0.86
PM7_Ionization_Energy_ev	9.025
PM7_Energy_Gap_ev	8.165
PM7_Global_Hardness_ev	4.0825
PM7_Global_Softness_ev	0.2449479485609308
PM7_Chemical_Potential_ev	-4.9425
PM7_Electronigativity_ev	4.9425
PM7_Back_Donation_Energy_ev	-1.020625
PM7_Electrophilicity_ev	2.9918317513778323
OPENEYE_Name	(3~{S})-5,7-dihydroxy-3-[(2~{S})-6-hydroxy-2-(1-hydroxy-1-methyl-ethyl)-2,3-dihydrobenzofuran-5-yl]-8-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]chroman-4-one
SMILES	c1c2c(cc(c1C3C(=O)c4c(c(c(cc4O)O)C5C(C(C(C(O5)CO)O)O)O)OC3)O)OC(C2)C(C)(C)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc(c2c1OC[C@@H](C2=O)c1cc2C[C@H](Oc2cc1O)C(O)(C)C)O
InChI	1/C26H30O12/c1-26(2,35)17-4-9-3-10(12(28)6-15(9)37-17)11-8-36-24-18(20(11)31)13(29)5-14(30)19(24)25-23(34)22(33)21(32)16(7-27)38-25/h3,5-6,11,16-17,21-23,25,27-30,32-35H,4,7-8H2,1-2H3
InChI_3D	1S/C26H30O12/c1-26(2,35)17-4-9-3-10(12(28)6-15(9)37-17)11-8-36-24-18(20(11)31)13(29)5-14(30)19(24)25-23(34)22(33)21(32)16(7-27)38-25/h3,5-6,11,16-17,21-23,25,27-30,32-35H,4,7-8H2,1-2H3/t11-,16-,17+,21-,22+,23-,25+/m1/s1
AuxInfo	1/0/N:23,24,1,14,3,2,25,15,5,6,16,10,11,12,8,22,21,4,7,13,20,19,18,9,17,26,37,31,32,33,27,36,35,34,38,28,29,30/E:(1,2)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;;d2s5;d4s7;s2d6;d3s4;s3d7;s4;s5;;s6s13s15;s7;s17;s18;s19;s14;s20;;;s22;s21s23s24;d13;s9s15;s8s21;s17s22;s10;s11;s12;s18;s19;s20;s25;s26;s1;s2;s3;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s31;s32;s33;s34;s35;s36;s37;s38;/rC:4.807,1.1069,0;6.0988,-.4351,0;;1.736,-.0012,0;5.7912,1.2836,0;4.4613,.1679,0;.868,1.5138,0;6.4379,.5117,0;1.7374,1.0057,0;5.1072,-.6031,0;.868,-.4978,0;0,1.0057,0;2.6026,-.5032,0;6.3255,2.1374,0;3.4774,1.0034,0;3.4761,-.0036,0;.8674,3.2638,0;1.857,3.0876,0;2.4989,3.8545,0;2.1611,4.7958,0;7.3026,1.893,0;1.1714,4.972,0;9.0872,2.8298,0;10.0508,1.7947,0;-.3392,5.8554,0;9.0514,1.8304,0;2.5998,-1.5032,0;2.6052,1.5109,0;7.3719,.8884,0;.5196,4.2068,0;4.7617,-1.5415,0;.8675,-1.4978,0;-.8675,1.5031,0;3.3729,2.2131,0;4.0167,4.7256,0;2.1656,6.5458,0;-1.2025,6.3601,0;9.0157,.8311,0;4.4857,1.49,0;6.4199,-.8184,0;-.4327,-.2506,0;6.4969,2.6071,0;5.8763,2.3569,0;3.6497,1.4728,0;3.9696,.9156,0;3.6456,-.474,0;.3752,3.1758,0;1.6857,2.6179,0;2.82,3.4713,0;2.6538,4.8809,0;7.3725,2.3881,0;1.3441,5.4412,0;8.5875,2.8476,0;9.1051,3.3295,0;9.5869,2.8119,0;10.0687,2.2943,0;10.0329,1.295,0;10.5505,1.7768,0;-.5916,5.4237,0;-.0868,6.287,0;4.269,-1.6265,0;1.3004,-1.748,0;-1.2998,1.2518,0;3.8058,2.4633,0;4.449,4.4745,0;2.5992,6.7947,0;-1.6369,6.1126,0;9.4395,.5657,0;
Duplicates	ChEBI4310_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4310_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4310_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4310_s0.sdf