CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183491 (98308)

Formula C₂₀H₂₄O₁₂

MW 456.4

InChIKey FCJIWTZAADYCGI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 11

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 2

XLogP3 0

XLogP -2.01

logP -2.565

PSA 188.51

MR 103.044

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -444.15281

PM7_Total_Energy_ev -6322.59445

PM7_Electronic_Energy_ev -54628.61836

PM7_Dipole_Debye 5.84967

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.658

PM7_LUMO_Energy_ev -1.168

PM7_COSMO_Area_square_ang 396.26

PM7_COSMO_Volue_cubic_ang 510.56

PM7_Electron_Affinity_ev 1.168

PM7_Ionization_Energy_ev 9.658

PM7_Energy_Gap_ev 8.49

PM7_Global_Hardness_ev 4.245

PM7_Global_Softness_ev 0.23557126030624265

PM7_Chemical_Potential_ev -5.413

PM7_Electronigativity_ev 5.413

PM7_Back_Donation_Energy_ev -1.06125

PM7_Electrophilicity_ev 3.451185983510012

OPENEYE_Name 7-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(2~{S},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxychromen-2-one

SMILES c1cc(cc2c1ccc(=O)o2)OC3C(C(C(C(O3)COC4C(C(C(CO4)O)O)O)O)O)O

Canonical_SMILES O=c1ccc2c(o1)cc(cc2)O[C@@H]1O[C@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O

InChI 1/C20H24O12/c21-10-6-28-19(17(26)14(10)23)29-7-12-15(24)16(25)18(27)20(32-12)30-9-3-1-8-2-4-13(22)31-11(8)5-9/h1-5,10,12,14-21,23-27H,6-7H2

InChI_3D 1S/C20H24O12/c21-10-6-28-19(17(26)14(10)23)29-7-12-15(24)16(25)18(27)20(32-12)30-9-3-1-8-2-4-13(22)31-11(8)5-9/h1-5,10,12,14-21,23-27H,6-7H2/t10-,12-,14+,15-,16+,17-,18-,19+,20-/m1/s1

AuxInfo 1/0/N:1,7,2,8,3,10,20,4,6,11,5,17,9,12,14,13,15,16,18,19,25,21,26,28,27,29,30,23,32,31,22,24/rA:56cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;d7;s8;;s10;s11;;s13;s12;s13;s14;s15;s16;s17;d9;s5s9;s10s18;s17s19;s11;s12;s13;s14;s15;s16;s6s19;s18s20;s1;s2;s3;s7;s8;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s25;s26;s27;s28;s29;s30;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-.0898,5.6698,0;-.1047,6.6748,0;-.9794,7.1595,0;-3.3584,.3957,0;-3.7096,1.332,0;-1.8395,6.6492,0;-2.3728,.226,0;-3.0688,2.1065,0;-1.8246,5.6441,0;-1.732,1.0005,0;-2.4882,3.7574,0;4.3446,1.5014,0;2.6052,1.5109,0;-.9497,5.1493,0;-2.0768,1.9447,0;.4663,8.3291,0;-2.1228,8.4843,0;-3.3479,-1.3543,0;-5.2173,.4436,0;-3.5585,6.3215,0;-1.5038,-.2688,0;-.8675,1.5031,0;-2.1564,4.7007,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;.4011,5.7648,0;.09,5.2032,0;.389,6.5958,0;-.6641,7.5475,0;-3.8501,.305,0;-4.034,1.7125,0;-2.0165,7.1168,0;-2.5415,-.2447,0;-3.504,2.3526,0;-2.3181,5.7246,0;-1.4088,.6191,0;-2.9599,3.9233,0;-2.0165,3.5915,0;.9571,8.4241,0;-1.9583,8.9565,0;-3.7794,-1.6068,0;-5.6525,.6898,0;-3.8852,6.7,0;-1.5008,-.7688,0;

Duplicates ChEBI183491

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183491.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183491.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183491.sdf

Formula	C₂₀H₂₄O₁₂
MW	456.4
InChIKey	FCJIWTZAADYCGI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	11
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	2
XLogP3	0
XLogP	-2.01
logP	-2.565
PSA	188.51
MR	103.044
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-444.15281
PM7_Total_Energy_ev	-6322.59445
PM7_Electronic_Energy_ev	-54628.61836
PM7_Dipole_Debye	5.84967
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.658
PM7_LUMO_Energy_ev	-1.168
PM7_COSMO_Area_square_ang	396.26
PM7_COSMO_Volue_cubic_ang	510.56
PM7_Electron_Affinity_ev	1.168
PM7_Ionization_Energy_ev	9.658
PM7_Energy_Gap_ev	8.49
PM7_Global_Hardness_ev	4.245
PM7_Global_Softness_ev	0.23557126030624265
PM7_Chemical_Potential_ev	-5.413
PM7_Electronigativity_ev	5.413
PM7_Back_Donation_Energy_ev	-1.06125
PM7_Electrophilicity_ev	3.451185983510012
OPENEYE_Name	7-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(2~{S},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxychromen-2-one
SMILES	c1cc(cc2c1ccc(=O)o2)OC3C(C(C(C(O3)COC4C(C(C(CO4)O)O)O)O)O)O
Canonical_SMILES	O=c1ccc2c(o1)cc(cc2)O[C@@H]1O[C@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C20H24O12/c21-10-6-28-19(17(26)14(10)23)29-7-12-15(24)16(25)18(27)20(32-12)30-9-3-1-8-2-4-13(22)31-11(8)5-9/h1-5,10,12,14-21,23-27H,6-7H2
InChI_3D	1S/C20H24O12/c21-10-6-28-19(17(26)14(10)23)29-7-12-15(24)16(25)18(27)20(32-12)30-9-3-1-8-2-4-13(22)31-11(8)5-9/h1-5,10,12,14-21,23-27H,6-7H2/t10-,12-,14+,15-,16+,17-,18-,19+,20-/m1/s1
AuxInfo	1/0/N:1,7,2,8,3,10,20,4,6,11,5,17,9,12,14,13,15,16,18,19,25,21,26,28,27,29,30,23,32,31,22,24/rA:56cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;d7;s8;;s10;s11;;s13;s12;s13;s14;s15;s16;s17;d9;s5s9;s10s18;s17s19;s11;s12;s13;s14;s15;s16;s6s19;s18s20;s1;s2;s3;s7;s8;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s25;s26;s27;s28;s29;s30;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-.0898,5.6698,0;-.1047,6.6748,0;-.9794,7.1595,0;-3.3584,.3957,0;-3.7096,1.332,0;-1.8395,6.6492,0;-2.3728,.226,0;-3.0688,2.1065,0;-1.8246,5.6441,0;-1.732,1.0005,0;-2.4882,3.7574,0;4.3446,1.5014,0;2.6052,1.5109,0;-.9497,5.1493,0;-2.0768,1.9447,0;.4663,8.3291,0;-2.1228,8.4843,0;-3.3479,-1.3543,0;-5.2173,.4436,0;-3.5585,6.3215,0;-1.5038,-.2688,0;-.8675,1.5031,0;-2.1564,4.7007,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;.4011,5.7648,0;.09,5.2032,0;.389,6.5958,0;-.6641,7.5475,0;-3.8501,.305,0;-4.034,1.7125,0;-2.0165,7.1168,0;-2.5415,-.2447,0;-3.504,2.3526,0;-2.3181,5.7246,0;-1.4088,.6191,0;-2.9599,3.9233,0;-2.0165,3.5915,0;.9571,8.4241,0;-1.9583,8.9565,0;-3.7794,-1.6068,0;-5.6525,.6898,0;-3.8852,6.7,0;-1.5008,-.7688,0;
Duplicates	ChEBI183491
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183491.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183491.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183491.sdf