CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191415_s0 (105230)

Formula C₂₁H₂₀O₁₂

MW 464.38

InChIKey FZKBNCDAGYDHTP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 12

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -2.46

logP -0.5389

PSA 210.51

MR 110.157

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -434.26479

PM7_Total_Energy_ev -6391.63434

PM7_Electronic_Energy_ev -54576.93164

PM7_Dipole_Debye 3.95464

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.869

PM7_LUMO_Energy_ev -0.982

PM7_COSMO_Area_square_ang 391.71

PM7_COSMO_Volue_cubic_ang 485.83

PM7_Electron_Affinity_ev 0.982

PM7_Ionization_Energy_ev 8.869

PM7_Energy_Gap_ev 7.887

PM7_Global_Hardness_ev 3.9435

PM7_Global_Softness_ev 0.2535818435400025

PM7_Chemical_Potential_ev -4.9255

PM7_Electronigativity_ev 4.9255

PM7_Back_Donation_Energy_ev -0.985875

PM7_Electrophilicity_ev 3.0760175288449347

OPENEYE_Name 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[[(2~{R},3~{S},4~{R},5~{S},6~{R})-3,4,5,6-tetrahydroxytetrahydropyran-2-yl]methoxy]chromen-4-one

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)O)OCC4C(C(C(C(O4)O)O)O)O)O)O

Canonical_SMILES Oc1cc(O)c2c(c1)oc(c(c2=O)OC[C@H]1O[C@@H](O)[C@H]([C@@H]([C@@H]1O)O)O)c1ccc(c(c1)O)O

InChI 1/C21H20O12/c22-8-4-11(25)14-12(5-8)32-19(7-1-2-9(23)10(24)3-7)20(16(14)27)31-6-13-15(26)17(28)18(29)21(30)33-13/h1-5,13,15,17-18,21-26,28-30H,6H2

InChI_3D 1S/C21H20O12/c22-8-4-11(25)14-12(5-8)32-19(7-1-2-9(23)10(24)3-7)20(16(14)27)31-6-13-15(26)17(28)18(29)21(30)33-13/h1-5,13,15,17-18,21-26,28-30H,6H2/t13-,15-,17-,18+,21-/m1/s1

AuxInfo 1/0/N:1,2,3,5,4,21,6,11,9,10,12,8,19,7,17,14,16,18,13,15,20,27,25,26,28,30,22,29,31,32,33,23,24/rA:53cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;s16;s16;s17;s18;s19;d14;s8s13;s19s20;s9;s10;s11;s12;s16;s17;s18;s20;s15s21;s1;s2;s3;s4;s5;s16;s17;s18;s19;s20;s21;s21;s25;s26;s27;s28;s29;s30;s31;s32;/rC:5.2102,1.0006,0;6.0796,1.4948,0;4.3484,2.5066,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0834,2.5,0;5.2178,3.011,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;5.9635,-3.8504,0;5.3235,-3.0821,0;5.6236,-4.7909,0;4.3334,-3.2559,0;4.6335,-4.9648,0;4.3381,-1.5059,0;2.5998,-1.5032,0;2.6052,1.5109,0;3.9834,-4.1981,0;6.9528,2.9942,0;5.2216,4.011,0;-.8675,1.5031,0;.8675,-1.4978,0;7.4793,-4.725,0;6.8413,-2.2111,0;5.624,-6.5409,0;3.7691,-5.4676,0;4.3408,-.5059,0;5.2083,.5006,0;6.5113,1.2425,0;3.9156,2.7569,0;.8678,2.0138,0;-.4327,-.2506,0;6.2856,-3.468,0;5.1533,-2.6119,0;6.1161,-4.8771,0;3.8414,-3.1668,0;4.8051,-5.4344,0;4.8381,-1.5072,0;3.8381,-1.5046,0;6.9561,3.4941,0;5.6556,4.2593,0;-1.2998,1.2518,0;1.3004,-1.748,0;7.9122,-4.4749,0;6.8427,-1.7111,0;6.0571,-6.7908,0;3.3353,-5.2189,0;

Duplicates ChEBI191415_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191415_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191415_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191415_s0.sdf

Formula	C₂₁H₂₀O₁₂
MW	464.38
InChIKey	FZKBNCDAGYDHTP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	12
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-2.46
logP	-0.5389
PSA	210.51
MR	110.157
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-434.26479
PM7_Total_Energy_ev	-6391.63434
PM7_Electronic_Energy_ev	-54576.93164
PM7_Dipole_Debye	3.95464
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.869
PM7_LUMO_Energy_ev	-0.982
PM7_COSMO_Area_square_ang	391.71
PM7_COSMO_Volue_cubic_ang	485.83
PM7_Electron_Affinity_ev	0.982
PM7_Ionization_Energy_ev	8.869
PM7_Energy_Gap_ev	7.887
PM7_Global_Hardness_ev	3.9435
PM7_Global_Softness_ev	0.2535818435400025
PM7_Chemical_Potential_ev	-4.9255
PM7_Electronigativity_ev	4.9255
PM7_Back_Donation_Energy_ev	-0.985875
PM7_Electrophilicity_ev	3.0760175288449347
OPENEYE_Name	2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[[(2~{R},3~{S},4~{R},5~{S},6~{R})-3,4,5,6-tetrahydroxytetrahydropyran-2-yl]methoxy]chromen-4-one
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)O)OCC4C(C(C(C(O4)O)O)O)O)O)O
Canonical_SMILES	Oc1cc(O)c2c(c1)oc(c(c2=O)OC[C@H]1O[C@@H](O)[C@H]([C@@H]([C@@H]1O)O)O)c1ccc(c(c1)O)O
InChI	1/C21H20O12/c22-8-4-11(25)14-12(5-8)32-19(7-1-2-9(23)10(24)3-7)20(16(14)27)31-6-13-15(26)17(28)18(29)21(30)33-13/h1-5,13,15,17-18,21-26,28-30H,6H2
InChI_3D	1S/C21H20O12/c22-8-4-11(25)14-12(5-8)32-19(7-1-2-9(23)10(24)3-7)20(16(14)27)31-6-13-15(26)17(28)18(29)21(30)33-13/h1-5,13,15,17-18,21-26,28-30H,6H2/t13-,15-,17-,18+,21-/m1/s1
AuxInfo	1/0/N:1,2,3,5,4,21,6,11,9,10,12,8,19,7,17,14,16,18,13,15,20,27,25,26,28,30,22,29,31,32,33,23,24/rA:53cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;s16;s16;s17;s18;s19;d14;s8s13;s19s20;s9;s10;s11;s12;s16;s17;s18;s20;s15s21;s1;s2;s3;s4;s5;s16;s17;s18;s19;s20;s21;s21;s25;s26;s27;s28;s29;s30;s31;s32;/rC:5.2102,1.0006,0;6.0796,1.4948,0;4.3484,2.5066,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0834,2.5,0;5.2178,3.011,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;5.9635,-3.8504,0;5.3235,-3.0821,0;5.6236,-4.7909,0;4.3334,-3.2559,0;4.6335,-4.9648,0;4.3381,-1.5059,0;2.5998,-1.5032,0;2.6052,1.5109,0;3.9834,-4.1981,0;6.9528,2.9942,0;5.2216,4.011,0;-.8675,1.5031,0;.8675,-1.4978,0;7.4793,-4.725,0;6.8413,-2.2111,0;5.624,-6.5409,0;3.7691,-5.4676,0;4.3408,-.5059,0;5.2083,.5006,0;6.5113,1.2425,0;3.9156,2.7569,0;.8678,2.0138,0;-.4327,-.2506,0;6.2856,-3.468,0;5.1533,-2.6119,0;6.1161,-4.8771,0;3.8414,-3.1668,0;4.8051,-5.4344,0;4.8381,-1.5072,0;3.8381,-1.5046,0;6.9561,3.4941,0;5.6556,4.2593,0;-1.2998,1.2518,0;1.3004,-1.748,0;7.9122,-4.4749,0;6.8427,-1.7111,0;6.0571,-6.7908,0;3.3353,-5.2189,0;
Duplicates	ChEBI191415_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191415_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191415_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191415_s0.sdf