CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3439_t0 (1260)

Formula C₂₁H₂₀O₁₁

MW 448.38

InChIKey SBAFZBVZGFUKPK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 11

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -1.56

logP -1.3612

PSA 191.05

MR 104.86

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -354.55744

PM7_Total_Energy_ev -6095.00577

PM7_Electronic_Energy_ev -49643.54015

PM7_Dipole_Debye 2.88444

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.424

PM7_LUMO_Energy_ev -2.678

PM7_COSMO_Area_square_ang 411.28

PM7_COSMO_Volue_cubic_ang 481.99

PM7_Electron_Affinity_ev 2.678

PM7_Ionization_Energy_ev 9.424

PM7_Energy_Gap_ev 6.746

PM7_Global_Hardness_ev 3.373

PM7_Global_Softness_ev 0.2964719833975689

PM7_Chemical_Potential_ev -6.051

PM7_Electronigativity_ev 6.051

PM7_Back_Donation_Energy_ev -0.84325

PM7_Electrophilicity_ev 5.427601689890305

OPENEYE_Name 5-hydroxy-2-[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,4-benzoquinone

SMILES c1cc(ccc1C=CC(=O)C2=C(C(=O)C(=CC2=O)O)OC3C(C(C(C(O3)CO)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](OC2=C(C(=O)/C=C/c3ccc(cc3)O)C(=O)C=C(C2=O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C21H20O11/c22-8-14-17(28)18(29)19(30)21(31-14)32-20-15(12(25)7-13(26)16(20)27)11(24)6-3-9-1-4-10(23)5-2-9/h1-7,14,17-19,21-23,26,28-30H,8H2

InChI_3D 1S/C21H20O11/c22-8-14-17(28)18(29)19(30)21(31-14)32-20-15(12(25)7-13(26)16(20)27)11(24)6-3-9-1-4-10(23)5-2-9/h1-7,14,17-19,21-23,26,28-30H,8H2/b6-3+/t14-,17-,18+,19-,21+/m1/s1

AuxInfo 1/0/N:1,2,13,3,4,14,7,21,5,6,15,11,9,19,8,12,17,16,18,10,20,31,26,24,22,27,23,29,28,30,25,32/E:(1,2)(4,5)/rA:52cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d7;d8;s7s8;s9s10;s5;w13;s8s14;;s16;s16;s17;s18;s19;d11;d12;d15;s19s20;s6;s9;s16;s17;s18;s21;s10s20;s1;s2;s3;s4;s7;s13;s14;s16;s17;s18;s19;s20;s21;s21;s26;s27;s28;s29;s30;s31;/rC:2.0461,7.8611,0;3.6751,7.2637,0;2.3922,8.8048,0;4.0212,8.2074,0;2.6893,7.0953,0;3.3815,8.9828,0;4.9123,3.0874,0;3.2825,3.6824,0;4.5676,2.1431,0;2.9378,2.7381,0;4.268,3.8522,0;3.5786,1.9637,0;2.345,6.1565,0;2.9859,5.3888,0;2.6416,4.45,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;4.611,4.7916,0;3.2356,1.0244,0;1.6564,4.2787,0;0,2.0104,0;3.7258,9.9216,0;5.2119,1.3784,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;1.2132,2.441,0;1.5537,7.7747,0;3.995,6.8794,0;2.0706,9.1877,0;4.514,8.2916,0;5.4047,3.1744,0;1.8524,6.0708,0;3.4785,5.4745,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;3.4053,10.3055,0;5.7041,1.4662,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;

Duplicates ChEBI3439_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3439_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3439_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3439_t0.sdf

Formula	C₂₁H₂₀O₁₁
MW	448.38
InChIKey	SBAFZBVZGFUKPK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	11
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-1.56
logP	-1.3612
PSA	191.05
MR	104.86
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-354.55744
PM7_Total_Energy_ev	-6095.00577
PM7_Electronic_Energy_ev	-49643.54015
PM7_Dipole_Debye	2.88444
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.424
PM7_LUMO_Energy_ev	-2.678
PM7_COSMO_Area_square_ang	411.28
PM7_COSMO_Volue_cubic_ang	481.99
PM7_Electron_Affinity_ev	2.678
PM7_Ionization_Energy_ev	9.424
PM7_Energy_Gap_ev	6.746
PM7_Global_Hardness_ev	3.373
PM7_Global_Softness_ev	0.2964719833975689
PM7_Chemical_Potential_ev	-6.051
PM7_Electronigativity_ev	6.051
PM7_Back_Donation_Energy_ev	-0.84325
PM7_Electrophilicity_ev	5.427601689890305
OPENEYE_Name	5-hydroxy-2-[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,4-benzoquinone
SMILES	c1cc(ccc1C=CC(=O)C2=C(C(=O)C(=CC2=O)O)OC3C(C(C(C(O3)CO)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](OC2=C(C(=O)/C=C/c3ccc(cc3)O)C(=O)C=C(C2=O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C21H20O11/c22-8-14-17(28)18(29)19(30)21(31-14)32-20-15(12(25)7-13(26)16(20)27)11(24)6-3-9-1-4-10(23)5-2-9/h1-7,14,17-19,21-23,26,28-30H,8H2
InChI_3D	1S/C21H20O11/c22-8-14-17(28)18(29)19(30)21(31-14)32-20-15(12(25)7-13(26)16(20)27)11(24)6-3-9-1-4-10(23)5-2-9/h1-7,14,17-19,21-23,26,28-30H,8H2/b6-3+/t14-,17-,18+,19-,21+/m1/s1
AuxInfo	1/0/N:1,2,13,3,4,14,7,21,5,6,15,11,9,19,8,12,17,16,18,10,20,31,26,24,22,27,23,29,28,30,25,32/E:(1,2)(4,5)/rA:52cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d7;d8;s7s8;s9s10;s5;w13;s8s14;;s16;s16;s17;s18;s19;d11;d12;d15;s19s20;s6;s9;s16;s17;s18;s21;s10s20;s1;s2;s3;s4;s7;s13;s14;s16;s17;s18;s19;s20;s21;s21;s26;s27;s28;s29;s30;s31;/rC:2.0461,7.8611,0;3.6751,7.2637,0;2.3922,8.8048,0;4.0212,8.2074,0;2.6893,7.0953,0;3.3815,8.9828,0;4.9123,3.0874,0;3.2825,3.6824,0;4.5676,2.1431,0;2.9378,2.7381,0;4.268,3.8522,0;3.5786,1.9637,0;2.345,6.1565,0;2.9859,5.3888,0;2.6416,4.45,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;4.611,4.7916,0;3.2356,1.0244,0;1.6564,4.2787,0;0,2.0104,0;3.7258,9.9216,0;5.2119,1.3784,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;1.2132,2.441,0;1.5537,7.7747,0;3.995,6.8794,0;2.0706,9.1877,0;4.514,8.2916,0;5.4047,3.1744,0;1.8524,6.0708,0;3.4785,5.4745,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;3.4053,10.3055,0;5.7041,1.4662,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;
Duplicates	ChEBI3439_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3439_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3439_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3439_t0.sdf