CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192790 (106325)

Formula C₂₀H₁₆O₉

MW 400.34

InChIKey BNBCNSZOUCPLOA-RDHZXHGTNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 47

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.38

logP 1.1658

PSA 161.59

MR 99.9364

ABS 0.11

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -338.21134

PM7_Total_Energy_ev -5330.89406

PM7_Electronic_Energy_ev -41228.07327

PM7_Dipole_Debye 33.81835

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.881

PM7_LUMO_Energy_ev 3.464

PM7_COSMO_Area_square_ang 367.21

PM7_COSMO_Volue_cubic_ang 453.61

PM7_Electron_Affinity_ev -3.464

PM7_Ionization_Energy_ev 1.881

PM7_Energy_Gap_ev 5.345

PM7_Global_Hardness_ev 2.6725

PM7_Global_Softness_ev 0.37418147801683815

PM7_Chemical_Potential_ev 0.7915

PM7_Electronigativity_ev -0.7915

PM7_Back_Donation_Energy_ev -0.668125

PM7_Electrophilicity_ev 0.11720715622076708

OPENEYE_Name (2~{R},3~{S})-2-hydroxy-2-[(4-hydroxyphenyl)methyl]-3-[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-butanedioate

SMILES c1cc(ccc1C=CC(=O)OC(C(=O)[O-])C(C(=O)[O-])(Cc2ccc(cc2)O)O)O

Canonical_SMILES Oc1ccc(cc1)/C=C/C(=O)O[C@@H]([C@@](C(=O)O)(Cc1ccc(cc1)O)O)C(=O)O

InChI 1/C20H18O9/c21-14-6-1-12(2-7-14)5-10-16(23)29-17(18(24)25)20(28,19(26)27)11-13-3-8-15(22)9-4-13/h1-10,17,21-22,28H,11H2,(H,24,25)(H,26,27)/p-2/fC20H16O9/q-2

InChI_3D 1S/C20H18O9/c21-14-6-1-12(2-7-14)5-10-16(23)29-17(18(24)25)20(28,19(26)27)11-13-3-8-15(22)9-4-13/h1-10,17,21-22,28H,11H2,(H,24,25)(H,26,27)/b10-5+/t17-,20-/m1/s1

AuxInfo 1/1/N:1,2,3,4,13,5,6,7,8,14,18,9,10,11,12,15,19,16,17,20,26,27,23,21,24,22,25,28,29/E:(1,2)(3,4)(6,7)(8,9)(24,25)(26,27)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCCO-O-OOOOOOOHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;w13;s14;;;s10;s16;s17s18s19;s16;s17;d15;d16;d17;s11;s12;s20;s15s19;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s18;s18;s19;s26;s27;s28;/rC:-.8675,.4975,0;.8675,.4975,0;5.2296,-4.8675,0;5.2296,-3.1325,0;-.8675,1.5027,0;.8675,1.5027,0;6.2348,-4.8675,0;6.2348,-3.1325,0;;4.7321,-4,0;0,2.0104,0;6.7425,-4,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;.7321,-4,0;2.7321,-5,0;3.7321,-4,0;1.7321,-4,0;2.7321,-4,0;.2321,-4.866,0;1.866,-5.5,0;0,-3,0;.2321,-3.134,0;3.5981,-5.5,0;0,3.0104,0;7.7425,-4,0;2.7321,-3,0;1.7321,-3,0;-1.3001,.2469,0;1.3001,.2469,0;4.9789,-5.3001,0;4.9789,-2.6999,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.4835,-5.3012,0;6.4835,-2.6988,0;-.433,-1.25,0;1.299,-1.25,0;3.7321,-3.5,0;3.7321,-4.5,0;1.7321,-4.5,0;-.433,3.2604,0;7.9925,-4.433,0;3.1651,-2.75,0;

Duplicates ChEBI192790

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192790.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192790.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192790.sdf

Formula	C₂₀H₁₆O₉
MW	400.34
InChIKey	BNBCNSZOUCPLOA-RDHZXHGTNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	47
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.38
logP	1.1658
PSA	161.59
MR	99.9364
ABS	0.11
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-338.21134
PM7_Total_Energy_ev	-5330.89406
PM7_Electronic_Energy_ev	-41228.07327
PM7_Dipole_Debye	33.81835
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.881
PM7_LUMO_Energy_ev	3.464
PM7_COSMO_Area_square_ang	367.21
PM7_COSMO_Volue_cubic_ang	453.61
PM7_Electron_Affinity_ev	-3.464
PM7_Ionization_Energy_ev	1.881
PM7_Energy_Gap_ev	5.345
PM7_Global_Hardness_ev	2.6725
PM7_Global_Softness_ev	0.37418147801683815
PM7_Chemical_Potential_ev	0.7915
PM7_Electronigativity_ev	-0.7915
PM7_Back_Donation_Energy_ev	-0.668125
PM7_Electrophilicity_ev	0.11720715622076708
OPENEYE_Name	(2~{R},3~{S})-2-hydroxy-2-[(4-hydroxyphenyl)methyl]-3-[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-butanedioate
SMILES	c1cc(ccc1C=CC(=O)OC(C(=O)[O-])C(C(=O)[O-])(Cc2ccc(cc2)O)O)O
Canonical_SMILES	Oc1ccc(cc1)/C=C/C(=O)O[C@@H]([C@@](C(=O)O)(Cc1ccc(cc1)O)O)C(=O)O
InChI	1/C20H18O9/c21-14-6-1-12(2-7-14)5-10-16(23)29-17(18(24)25)20(28,19(26)27)11-13-3-8-15(22)9-4-13/h1-10,17,21-22,28H,11H2,(H,24,25)(H,26,27)/p-2/fC20H16O9/q-2
InChI_3D	1S/C20H18O9/c21-14-6-1-12(2-7-14)5-10-16(23)29-17(18(24)25)20(28,19(26)27)11-13-3-8-15(22)9-4-13/h1-10,17,21-22,28H,11H2,(H,24,25)(H,26,27)/b10-5+/t17-,20-/m1/s1
AuxInfo	1/1/N:1,2,3,4,13,5,6,7,8,14,18,9,10,11,12,15,19,16,17,20,26,27,23,21,24,22,25,28,29/E:(1,2)(3,4)(6,7)(8,9)(24,25)(26,27)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCCO-O-OOOOOOOHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;w13;s14;;;s10;s16;s17s18s19;s16;s17;d15;d16;d17;s11;s12;s20;s15s19;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s18;s18;s19;s26;s27;s28;/rC:-.8675,.4975,0;.8675,.4975,0;5.2296,-4.8675,0;5.2296,-3.1325,0;-.8675,1.5027,0;.8675,1.5027,0;6.2348,-4.8675,0;6.2348,-3.1325,0;;4.7321,-4,0;0,2.0104,0;6.7425,-4,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;.7321,-4,0;2.7321,-5,0;3.7321,-4,0;1.7321,-4,0;2.7321,-4,0;.2321,-4.866,0;1.866,-5.5,0;0,-3,0;.2321,-3.134,0;3.5981,-5.5,0;0,3.0104,0;7.7425,-4,0;2.7321,-3,0;1.7321,-3,0;-1.3001,.2469,0;1.3001,.2469,0;4.9789,-5.3001,0;4.9789,-2.6999,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.4835,-5.3012,0;6.4835,-2.6988,0;-.433,-1.25,0;1.299,-1.25,0;3.7321,-3.5,0;3.7321,-4.5,0;1.7321,-4.5,0;-.433,3.2604,0;7.9925,-4.433,0;3.1651,-2.75,0;
Duplicates	ChEBI192790
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192790.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192790.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192790.sdf