CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193176 (106558)

Formula C₂₂H₁₈O₈

MW 410.38

InChIKey HRNWMQFQEGGZKA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 8

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.75

logP 3.1164

PSA 136.68

MR 105.995

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -265.24487

PM7_Total_Energy_ev -5307.1821

PM7_Electronic_Energy_ev -42560.79231

PM7_Dipole_Debye 0.59434

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.971

PM7_LUMO_Energy_ev -0.532

PM7_COSMO_Area_square_ang 391.15

PM7_COSMO_Volue_cubic_ang 452.63

PM7_Electron_Affinity_ev 0.532

PM7_Ionization_Energy_ev 8.971

PM7_Energy_Gap_ev 8.439

PM7_Global_Hardness_ev 4.2195

PM7_Global_Softness_ev 0.2369949046095509

PM7_Chemical_Potential_ev -4.7515

PM7_Electronigativity_ev 4.7515

PM7_Back_Donation_Energy_ev -1.054875

PM7_Electrophilicity_ev 2.6752876229411067

OPENEYE_Name [(2~{R},3~{R})-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chroman-3-yl] 4-hydroxybenzoate

SMILES c1cc(ccc1C(=O)OC2Cc3c(cc(cc3O)O)OC2c4ccc(c(c4)O)O)O

Canonical_SMILES Oc1ccc(cc1)C(=O)O[C@@H]1Cc2c(O)cc(cc2O[C@@H]1c1ccc(c(c1)O)O)O

InChI 1/C22H18O8/c23-13-4-1-11(2-5-13)22(28)30-20-10-15-17(26)8-14(24)9-19(15)29-21(20)12-3-6-16(25)18(27)7-12/h1-9,20-21,23-27H,10H2

InChI_3D 1S/C22H18O8/c23-13-4-1-11(2-5-13)22(28)30-20-10-15-17(26)8-14(24)9-19(15)29-21(20)12-3-6-16(25)18(27)7-12/h1-9,20-21,23-27H,10H2/t20-,21-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,9,8,20,10,11,14,17,12,15,18,16,13,22,21,19,25,28,26,29,27,23,24,30/E:(1,2)(4,5)/rA:48cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;s1d2;s3d7;;d8s12;s4d5;s6;s7d15;s8d9;s9d12;s10;s12;s11;s20s21;d19;s13s21;s14;s15;s16;s17;s18;s19s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s22;s25;s26;s27;s28;s29;/rC:7.4653,-1.0689,0;7.1678,.6404,0;3.1823,2.7109,0;8.4557,-.8965,0;8.1582,.8128,0;3.5228,3.6512,0;4.8121,2.1155,0;.868,1.5138,0;;6.8265,-.2995,0;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;8.8071,.0452,0;4.5129,3.8245,0;5.1626,3.0576,0;0,1.0057,0;.868,-.4978,0;5.8413,-.471,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;5.4972,-1.4099,0;2.6052,1.5109,0;9.7923,.2167,0;4.8533,4.7648,0;6.1476,3.23,0;-.8675,1.5031,0;.8675,-1.4978,0;5.2002,.2965,0;7.2926,-1.5381,0;6.8467,1.0237,0;2.6898,2.6247,0;8.7751,-1.2812,0;8.3288,1.2828,0;3.2013,4.0341,0;5.1319,1.7311,0;.8678,2.0138,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9696,.9156,0;3.6456,-.474,0;10.1128,-.1671,0;4.5313,5.1473,0;6.3192,3.6996,0;-1.2998,1.2518,0;1.3004,-1.748,0;

Duplicates ChEBI193176

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193176.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193176.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193176.sdf

Formula	C₂₂H₁₈O₈
MW	410.38
InChIKey	HRNWMQFQEGGZKA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	8
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.75
logP	3.1164
PSA	136.68
MR	105.995
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-265.24487
PM7_Total_Energy_ev	-5307.1821
PM7_Electronic_Energy_ev	-42560.79231
PM7_Dipole_Debye	0.59434
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.971
PM7_LUMO_Energy_ev	-0.532
PM7_COSMO_Area_square_ang	391.15
PM7_COSMO_Volue_cubic_ang	452.63
PM7_Electron_Affinity_ev	0.532
PM7_Ionization_Energy_ev	8.971
PM7_Energy_Gap_ev	8.439
PM7_Global_Hardness_ev	4.2195
PM7_Global_Softness_ev	0.2369949046095509
PM7_Chemical_Potential_ev	-4.7515
PM7_Electronigativity_ev	4.7515
PM7_Back_Donation_Energy_ev	-1.054875
PM7_Electrophilicity_ev	2.6752876229411067
OPENEYE_Name	[(2~{R},3~{R})-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chroman-3-yl] 4-hydroxybenzoate
SMILES	c1cc(ccc1C(=O)OC2Cc3c(cc(cc3O)O)OC2c4ccc(c(c4)O)O)O
Canonical_SMILES	Oc1ccc(cc1)C(=O)O[C@@H]1Cc2c(O)cc(cc2O[C@@H]1c1ccc(c(c1)O)O)O
InChI	1/C22H18O8/c23-13-4-1-11(2-5-13)22(28)30-20-10-15-17(26)8-14(24)9-19(15)29-21(20)12-3-6-16(25)18(27)7-12/h1-9,20-21,23-27H,10H2
InChI_3D	1S/C22H18O8/c23-13-4-1-11(2-5-13)22(28)30-20-10-15-17(26)8-14(24)9-19(15)29-21(20)12-3-6-16(25)18(27)7-12/h1-9,20-21,23-27H,10H2/t20-,21-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,9,8,20,10,11,14,17,12,15,18,16,13,22,21,19,25,28,26,29,27,23,24,30/E:(1,2)(4,5)/rA:48cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;s1d2;s3d7;;d8s12;s4d5;s6;s7d15;s8d9;s9d12;s10;s12;s11;s20s21;d19;s13s21;s14;s15;s16;s17;s18;s19s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s22;s25;s26;s27;s28;s29;/rC:7.4653,-1.0689,0;7.1678,.6404,0;3.1823,2.7109,0;8.4557,-.8965,0;8.1582,.8128,0;3.5228,3.6512,0;4.8121,2.1155,0;.868,1.5138,0;;6.8265,-.2995,0;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;8.8071,.0452,0;4.5129,3.8245,0;5.1626,3.0576,0;0,1.0057,0;.868,-.4978,0;5.8413,-.471,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;5.4972,-1.4099,0;2.6052,1.5109,0;9.7923,.2167,0;4.8533,4.7648,0;6.1476,3.23,0;-.8675,1.5031,0;.8675,-1.4978,0;5.2002,.2965,0;7.2926,-1.5381,0;6.8467,1.0237,0;2.6898,2.6247,0;8.7751,-1.2812,0;8.3288,1.2828,0;3.2013,4.0341,0;5.1319,1.7311,0;.8678,2.0138,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9696,.9156,0;3.6456,-.474,0;10.1128,-.1671,0;4.5313,5.1473,0;6.3192,3.6996,0;-1.2998,1.2518,0;1.3004,-1.748,0;
Duplicates	ChEBI193176
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193176.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193176.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193176.sdf