CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179271_s0 (95285)

Formula C₂₂H₂₂O₈

MW 414.41

InChIKey GJXSHGNJOOZNFH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.74

logP 3.8399

PSA 115.43

MR 110.87

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -270.32733

PM7_Total_Energy_ev -5360.61709

PM7_Electronic_Energy_ev -43085.80283

PM7_Dipole_Debye 2.27231

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.078

PM7_LUMO_Energy_ev -0.992

PM7_COSMO_Area_square_ang 412.27

PM7_COSMO_Volue_cubic_ang 469.65

PM7_Electron_Affinity_ev 0.992

PM7_Ionization_Energy_ev 9.078

PM7_Energy_Gap_ev 8.086

PM7_Global_Hardness_ev 4.043

PM7_Global_Softness_ev 0.24734108335394508

PM7_Chemical_Potential_ev -5.035

PM7_Electronigativity_ev 5.035

PM7_Back_Donation_Energy_ev -1.01075

PM7_Electrophilicity_ev 3.1351997279248085

OPENEYE_Name [4-(5,7-dihydroxy-3-methoxy-4-oxo-chromen-2-yl)-2-methoxy-phenyl] (2~{R})-2-methylbutanoate

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)O)OC)OC)OC(=O)C(C)CC

Canonical_SMILES CC[C@H](C(=O)Oc1ccc(cc1OC)c1oc2cc(O)cc(c2c(=O)c1OC)O)C

InChI 1/C22H22O8/c1-5-11(2)22(26)30-15-7-6-12(8-16(15)27-3)20-21(28-4)19(25)18-14(24)9-13(23)10-17(18)29-20/h6-11,23-24H,5H2,1-4H3

InChI_3D 1S/C22H22O8/c1-5-11(2)22(26)30-15-7-6-12(8-16(15)27-3)20-21(28-4)19(25)18-14(24)9-13(23)10-17(18)29-20/h6-11,23-24H,5H2,1-4H3/t11-/m1/s1

AuxInfo 1/0/N:17,18,19,20,21,1,2,3,5,4,22,6,11,12,9,10,8,7,14,13,15,16,26,27,23,24,29,30,25,28/rA:52cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;;;;;s17;s16s18s21;d14;d16;s8s13;s11;s12;s9s16;s10s19;s15s20;s1;s2;s3;s4;s5;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s26;s27;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;6.9464,4.0016,0;8.815,2.7734,0;7.3096,5.3684,0;6.9532,-.0061,0;4.3381,-1.5059,0;8.3132,3.6384,0;7.8114,4.5034,0;2.5998,-1.5032,0;6.0794,4.4998,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;6.9485,3.0016,0;6.9541,.9939,0;4.3408,-.5059,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-.4327,-.2506,0;9.2475,3.0243,0;8.3825,2.5225,0;9.0659,2.3409,0;6.8771,5.1175,0;7.7421,5.6193,0;7.0587,5.8009,0;6.4532,-.0057,0;7.4532,-.0065,0;6.9528,-.5061,0;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;7.8807,3.3875,0;8.7457,3.8893,0;8.2439,4.7543,0;-1.2998,1.2518,0;1.3004,-1.748,0;

Duplicates ChEBI179271_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179271_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179271_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179271_s0.sdf

Formula	C₂₂H₂₂O₈
MW	414.41
InChIKey	GJXSHGNJOOZNFH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.74
logP	3.8399
PSA	115.43
MR	110.87
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-270.32733
PM7_Total_Energy_ev	-5360.61709
PM7_Electronic_Energy_ev	-43085.80283
PM7_Dipole_Debye	2.27231
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.078
PM7_LUMO_Energy_ev	-0.992
PM7_COSMO_Area_square_ang	412.27
PM7_COSMO_Volue_cubic_ang	469.65
PM7_Electron_Affinity_ev	0.992
PM7_Ionization_Energy_ev	9.078
PM7_Energy_Gap_ev	8.086
PM7_Global_Hardness_ev	4.043
PM7_Global_Softness_ev	0.24734108335394508
PM7_Chemical_Potential_ev	-5.035
PM7_Electronigativity_ev	5.035
PM7_Back_Donation_Energy_ev	-1.01075
PM7_Electrophilicity_ev	3.1351997279248085
OPENEYE_Name	[4-(5,7-dihydroxy-3-methoxy-4-oxo-chromen-2-yl)-2-methoxy-phenyl] (2~{R})-2-methylbutanoate
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)O)OC)OC)OC(=O)C(C)CC
Canonical_SMILES	CC[C@H](C(=O)Oc1ccc(cc1OC)c1oc2cc(O)cc(c2c(=O)c1OC)O)C
InChI	1/C22H22O8/c1-5-11(2)22(26)30-15-7-6-12(8-16(15)27-3)20-21(28-4)19(25)18-14(24)9-13(23)10-17(18)29-20/h6-11,23-24H,5H2,1-4H3
InChI_3D	1S/C22H22O8/c1-5-11(2)22(26)30-15-7-6-12(8-16(15)27-3)20-21(28-4)19(25)18-14(24)9-13(23)10-17(18)29-20/h6-11,23-24H,5H2,1-4H3/t11-/m1/s1
AuxInfo	1/0/N:17,18,19,20,21,1,2,3,5,4,22,6,11,12,9,10,8,7,14,13,15,16,26,27,23,24,29,30,25,28/rA:52cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;;;;;s17;s16s18s21;d14;d16;s8s13;s11;s12;s9s16;s10s19;s15s20;s1;s2;s3;s4;s5;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s26;s27;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;6.9464,4.0016,0;8.815,2.7734,0;7.3096,5.3684,0;6.9532,-.0061,0;4.3381,-1.5059,0;8.3132,3.6384,0;7.8114,4.5034,0;2.5998,-1.5032,0;6.0794,4.4998,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;6.9485,3.0016,0;6.9541,.9939,0;4.3408,-.5059,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-.4327,-.2506,0;9.2475,3.0243,0;8.3825,2.5225,0;9.0659,2.3409,0;6.8771,5.1175,0;7.7421,5.6193,0;7.0587,5.8009,0;6.4532,-.0057,0;7.4532,-.0065,0;6.9528,-.5061,0;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;7.8807,3.3875,0;8.7457,3.8893,0;8.2439,4.7543,0;-1.2998,1.2518,0;1.3004,-1.748,0;
Duplicates	ChEBI179271_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179271_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179271_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179271_s0.sdf