CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2210 (496)

Formula C₁₈H₁₆O₈

MW 360.32

InChIKey SZKFMAOEZUMSRT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.86

logP 2.0601

PSA 122.52

MR 88.9615

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -275.69606

PM7_Total_Energy_ev -4788.56805

PM7_Electronic_Energy_ev -35517.29005

PM7_Dipole_Debye 5.20932

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.296

PM7_LUMO_Energy_ev -0.862

PM7_COSMO_Area_square_ang 346

PM7_COSMO_Volue_cubic_ang 387.68

PM7_Electron_Affinity_ev 0.862

PM7_Ionization_Energy_ev 9.296

PM7_Energy_Gap_ev 8.434

PM7_Global_Hardness_ev 4.217

PM7_Global_Softness_ev 0.23713540431586436

PM7_Chemical_Potential_ev -5.079

PM7_Electronigativity_ev 5.079

PM7_Back_Donation_Energy_ev -1.05425

PM7_Electrophilicity_ev 3.0586010196822384

OPENEYE_Name [(2~{R},3~{R})-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxo-chroman-3-yl] acetate

SMILES c1cc(ccc1C2C(C(=O)c3c(cc(c(c3O)OC)O)O2)OC(=O)C)O

Canonical_SMILES COc1c(O)cc2c(c1O)C(=O)[C@@H]([C@H](O2)c1ccc(cc1)O)OC(=O)C

InChI 1/C18H16O8/c1-8(19)25-18-15(23)13-12(7-11(21)17(24-2)14(13)22)26-16(18)9-3-5-10(20)6-4-9/h3-7,16,18,20-22H,1-2H3

InChI_3D 1S/C18H16O8/c1-8(19)25-18-15(23)13-12(7-11(21)17(24-2)14(13)22)26-16(18)9-3-5-10(20)6-4-9/h3-7,16,18,20-22H,1-2H3/t16-,18+/m1/s1

AuxInfo 1/0/N:17,18,1,2,3,4,5,14,7,9,10,8,6,11,13,15,12,16,20,22,23,24,19,25,26,21/E:(3,4)(5,6)/rA:42cCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;s3d4;s5;d6;d10s11;s6;;s7;s13s15;s14;;d13;d14;s8s15;s9;s10;s11;s12s18;s14s16;s1;s2;s3;s4;s5;s15;s16;s17;s17;s17;s18;s18;s18;s22;s23;s24;/rC:3.179,2.7081,0;4.8077,2.1103,0;3.5253,3.6518,0;5.1541,3.054,0;.868,1.5138,0;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;4.5146,3.8295,0;0,1.0057,0;.868,-.4978,0;;2.6026,-.5032,0;5.8413,-.471,0;3.4774,1.0034,0;3.4761,-.0036,0;5.4972,-1.4099,0;-.8639,-1.5013,0;2.5998,-1.5032,0;6.8265,-.2995,0;2.6052,1.5109,0;4.8591,4.7683,0;-.8675,1.5031,0;.8675,-1.4978,0;-.8653,-.5013,0;5.2002,.2965,0;2.6865,2.6219,0;5.1275,1.726,0;3.2038,4.0347,0;5.6469,3.138,0;.8678,2.0138,0;3.9696,.9156,0;3.6456,-.474,0;5.9666,-1.582,0;5.0277,-1.2379,0;5.3251,-1.8794,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;4.5388,5.1521,0;-1.2998,1.2518,0;1.3004,-1.748,0;

Duplicates ChEBI2210

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2210.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2210.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2210.sdf

Formula	C₁₈H₁₆O₈
MW	360.32
InChIKey	SZKFMAOEZUMSRT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.86
logP	2.0601
PSA	122.52
MR	88.9615
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-275.69606
PM7_Total_Energy_ev	-4788.56805
PM7_Electronic_Energy_ev	-35517.29005
PM7_Dipole_Debye	5.20932
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.296
PM7_LUMO_Energy_ev	-0.862
PM7_COSMO_Area_square_ang	346
PM7_COSMO_Volue_cubic_ang	387.68
PM7_Electron_Affinity_ev	0.862
PM7_Ionization_Energy_ev	9.296
PM7_Energy_Gap_ev	8.434
PM7_Global_Hardness_ev	4.217
PM7_Global_Softness_ev	0.23713540431586436
PM7_Chemical_Potential_ev	-5.079
PM7_Electronigativity_ev	5.079
PM7_Back_Donation_Energy_ev	-1.05425
PM7_Electrophilicity_ev	3.0586010196822384
OPENEYE_Name	[(2~{R},3~{R})-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxo-chroman-3-yl] acetate
SMILES	c1cc(ccc1C2C(C(=O)c3c(cc(c(c3O)OC)O)O2)OC(=O)C)O
Canonical_SMILES	COc1c(O)cc2c(c1O)C(=O)[C@@H]([C@H](O2)c1ccc(cc1)O)OC(=O)C
InChI	1/C18H16O8/c1-8(19)25-18-15(23)13-12(7-11(21)17(24-2)14(13)22)26-16(18)9-3-5-10(20)6-4-9/h3-7,16,18,20-22H,1-2H3
InChI_3D	1S/C18H16O8/c1-8(19)25-18-15(23)13-12(7-11(21)17(24-2)14(13)22)26-16(18)9-3-5-10(20)6-4-9/h3-7,16,18,20-22H,1-2H3/t16-,18+/m1/s1
AuxInfo	1/0/N:17,18,1,2,3,4,5,14,7,9,10,8,6,11,13,15,12,16,20,22,23,24,19,25,26,21/E:(3,4)(5,6)/rA:42cCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;s3d4;s5;d6;d10s11;s6;;s7;s13s15;s14;;d13;d14;s8s15;s9;s10;s11;s12s18;s14s16;s1;s2;s3;s4;s5;s15;s16;s17;s17;s17;s18;s18;s18;s22;s23;s24;/rC:3.179,2.7081,0;4.8077,2.1103,0;3.5253,3.6518,0;5.1541,3.054,0;.868,1.5138,0;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;4.5146,3.8295,0;0,1.0057,0;.868,-.4978,0;;2.6026,-.5032,0;5.8413,-.471,0;3.4774,1.0034,0;3.4761,-.0036,0;5.4972,-1.4099,0;-.8639,-1.5013,0;2.5998,-1.5032,0;6.8265,-.2995,0;2.6052,1.5109,0;4.8591,4.7683,0;-.8675,1.5031,0;.8675,-1.4978,0;-.8653,-.5013,0;5.2002,.2965,0;2.6865,2.6219,0;5.1275,1.726,0;3.2038,4.0347,0;5.6469,3.138,0;.8678,2.0138,0;3.9696,.9156,0;3.6456,-.474,0;5.9666,-1.582,0;5.0277,-1.2379,0;5.3251,-1.8794,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;4.5388,5.1521,0;-1.2998,1.2518,0;1.3004,-1.748,0;
Duplicates	ChEBI2210
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2210.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2210.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2210.sdf