CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27687_s0 (7759)

Formula C₂₆H₂₈O₁₂

MW 532.5

InChIKey QBUWNMMELNULIT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 12

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP -0.58

logP -0.898

PSA 188.51

MR 128.48

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -425.26658

PM7_Total_Energy_ev -7113.36021

PM7_Electronic_Energy_ev -70168.74506

PM7_Dipole_Debye 6.44806

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.555

PM7_LUMO_Energy_ev -1.1

PM7_COSMO_Area_square_ang 448.64

PM7_COSMO_Volue_cubic_ang 581.85

PM7_Electron_Affinity_ev 1.1

PM7_Ionization_Energy_ev 9.555

PM7_Energy_Gap_ev 8.455

PM7_Global_Hardness_ev 4.2275

PM7_Global_Softness_ev 0.23654642223536368

PM7_Chemical_Potential_ev -5.3275

PM7_Electronigativity_ev 5.3275

PM7_Back_Donation_Energy_ev -1.056875

PM7_Electrophilicity_ev 3.356860585452395

OPENEYE_Name 2-phenyl-3-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(2~{R},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromen-4-one

SMILES c1ccc(cc1)c2c(c(=O)c3ccccc3o2)OC4C(C(C(C(O4)COC5C(C(C(CO5)O)O)O)O)O)O

Canonical_SMILES O[C@@H]1[C@@H](CO[C@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O[C@@H]([C@@H]([C@H]1O)O)Oc1c(oc2c(c1=O)cccc2)c1ccccc1

InChI 1/C26H28O12/c27-14-10-34-25(21(32)18(14)29)35-11-16-19(30)20(31)22(33)26(37-16)38-24-17(28)13-8-4-5-9-15(13)36-23(24)12-6-2-1-3-7-12/h1-9,14,16,18-22,25-27,29-33H,10-11H2

InChI_3D 1S/C26H28O12/c27-14-10-34-25(21(32)18(14)29)35-11-16-19(30)20(31)22(33)26(37-16)38-24-17(28)13-8-4-5-9-15(13)36-23(24)12-6-2-1-3-7-12/h1-9,14,16,18-22,25-27,29-33H,10-11H2/t14-,16-,18+,19-,20+,21-,22-,25-,26-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,16,26,10,11,17,12,23,14,18,20,19,21,22,13,15,24,25,31,27,32,34,33,35,36,29,38,28,30,37/E:(2,3)(6,7)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s10;s11;d13s14;;s16;s17;;s19;s18;s19;s20;s21;s22;s23;d14;s12s13;s16s24;s23s25;s17;s18;s19;s20;s21;s22;s15s25;s24s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s31;s32;s33;s34;s35;s36;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;;0,1.0057,0;5.2169,1.0019,0;4.3529,2.5065,0;.868,-.4978,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;11.1874,-3.2911,0;11.8238,-4.0691,0;11.4673,-5.0035,0;5.2766,-3.5934,0;6.263,-3.4291,0;10.4809,-5.1677,0;4.6366,-2.8249,0;6.613,-2.4868,0;9.8444,-4.3896,0;4.9866,-1.8826,0;8.121,-3.3748,0;2.5998,-1.5032,0;2.6052,1.5109,0;10.1944,-3.4474,0;5.9766,-1.7088,0;13.3266,-4.9659,0;11.4471,-6.7534,0;3.7561,-4.4598,0;6.248,-5.179,0;8.9553,-6.0251,0;3.7734,-2.3201,0;4.9893,-.8827,0;8.9827,-3.8822,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.507,0;-.4327,-.2506,0;-.4338,1.2544,0;5.2172,.5019,0;3.9212,2.7588,0;.8677,-.9978,0;.8678,2.0138,0;11.624,-3.0474,0;11.0241,-2.8185,0;12.1503,-3.6905,0;11.9585,-5.0969,0;5.444,-4.0645,0;6.7547,-3.5197,0;10.6469,-5.6393,0;4.3134,-3.2065,0;6.9384,-2.1072,0;9.519,-4.7692,0;4.4946,-1.7935,0;7.8673,-3.8056,0;8.3747,-2.9439,0;13.7631,-4.7222,0;11.8772,-7.0083,0;3.7533,-4.9598,0;6.6789,-5.4327,0;8.9496,-6.5251,0;3.339,-2.5676,0;

Duplicates ChEBI27687_s0;ChEBI28321_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27687_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27687_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27687_s0.sdf

Formula	C₂₆H₂₈O₁₂
MW	532.5
InChIKey	QBUWNMMELNULIT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	12
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	-0.58
logP	-0.898
PSA	188.51
MR	128.48
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-425.26658
PM7_Total_Energy_ev	-7113.36021
PM7_Electronic_Energy_ev	-70168.74506
PM7_Dipole_Debye	6.44806
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.555
PM7_LUMO_Energy_ev	-1.1
PM7_COSMO_Area_square_ang	448.64
PM7_COSMO_Volue_cubic_ang	581.85
PM7_Electron_Affinity_ev	1.1
PM7_Ionization_Energy_ev	9.555
PM7_Energy_Gap_ev	8.455
PM7_Global_Hardness_ev	4.2275
PM7_Global_Softness_ev	0.23654642223536368
PM7_Chemical_Potential_ev	-5.3275
PM7_Electronigativity_ev	5.3275
PM7_Back_Donation_Energy_ev	-1.056875
PM7_Electrophilicity_ev	3.356860585452395
OPENEYE_Name	2-phenyl-3-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(2~{R},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromen-4-one
SMILES	c1ccc(cc1)c2c(c(=O)c3ccccc3o2)OC4C(C(C(C(O4)COC5C(C(C(CO5)O)O)O)O)O)O
Canonical_SMILES	O[C@@H]1[C@@H](CO[C@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O[C@@H]([C@@H]([C@H]1O)O)Oc1c(oc2c(c1=O)cccc2)c1ccccc1
InChI	1/C26H28O12/c27-14-10-34-25(21(32)18(14)29)35-11-16-19(30)20(31)22(33)26(37-16)38-24-17(28)13-8-4-5-9-15(13)36-23(24)12-6-2-1-3-7-12/h1-9,14,16,18-22,25-27,29-33H,10-11H2
InChI_3D	1S/C26H28O12/c27-14-10-34-25(21(32)18(14)29)35-11-16-19(30)20(31)22(33)26(37-16)38-24-17(28)13-8-4-5-9-15(13)36-23(24)12-6-2-1-3-7-12/h1-9,14,16,18-22,25-27,29-33H,10-11H2/t14-,16-,18+,19-,20+,21-,22-,25-,26-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,16,26,10,11,17,12,23,14,18,20,19,21,22,13,15,24,25,31,27,32,34,33,35,36,29,38,28,30,37/E:(2,3)(6,7)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s10;s11;d13s14;;s16;s17;;s19;s18;s19;s20;s21;s22;s23;d14;s12s13;s16s24;s23s25;s17;s18;s19;s20;s21;s22;s15s25;s24s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s31;s32;s33;s34;s35;s36;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;;0,1.0057,0;5.2169,1.0019,0;4.3529,2.5065,0;.868,-.4978,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;11.1874,-3.2911,0;11.8238,-4.0691,0;11.4673,-5.0035,0;5.2766,-3.5934,0;6.263,-3.4291,0;10.4809,-5.1677,0;4.6366,-2.8249,0;6.613,-2.4868,0;9.8444,-4.3896,0;4.9866,-1.8826,0;8.121,-3.3748,0;2.5998,-1.5032,0;2.6052,1.5109,0;10.1944,-3.4474,0;5.9766,-1.7088,0;13.3266,-4.9659,0;11.4471,-6.7534,0;3.7561,-4.4598,0;6.248,-5.179,0;8.9553,-6.0251,0;3.7734,-2.3201,0;4.9893,-.8827,0;8.9827,-3.8822,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.507,0;-.4327,-.2506,0;-.4338,1.2544,0;5.2172,.5019,0;3.9212,2.7588,0;.8677,-.9978,0;.8678,2.0138,0;11.624,-3.0474,0;11.0241,-2.8185,0;12.1503,-3.6905,0;11.9585,-5.0969,0;5.444,-4.0645,0;6.7547,-3.5197,0;10.6469,-5.6393,0;4.3134,-3.2065,0;6.9384,-2.1072,0;9.519,-4.7692,0;4.4946,-1.7935,0;7.8673,-3.8056,0;8.3747,-2.9439,0;13.7631,-4.7222,0;11.8772,-7.0083,0;3.7533,-4.9598,0;6.6789,-5.4327,0;8.9496,-6.5251,0;3.339,-2.5676,0;
Duplicates	ChEBI27687_s0;ChEBI28321_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27687_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27687_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27687_s0.sdf