CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179270 (95284)

Formula C₂₂H₂₂O₈

MW 414.41

InChIKey ZQXNTAIEPXSPBP-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 0

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 2.57

logP 3.8399

PSA 115.43

MR 110.87

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -270.61826

PM7_Total_Energy_ev -5360.63278

PM7_Electronic_Energy_ev -42994.1133

PM7_Dipole_Debye 2.36134

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.104

PM7_LUMO_Energy_ev -1.011

PM7_COSMO_Area_square_ang 413.06

PM7_COSMO_Volue_cubic_ang 471.63

PM7_Electron_Affinity_ev 1.011

PM7_Ionization_Energy_ev 9.104

PM7_Energy_Gap_ev 8.093

PM7_Global_Hardness_ev 4.0465

PM7_Global_Softness_ev 0.24712714691708884

PM7_Chemical_Potential_ev -5.0575

PM7_Electronigativity_ev 5.0575

PM7_Back_Donation_Energy_ev -1.011625

PM7_Electrophilicity_ev 3.1605469232670207

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

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

Canonical_SMILES COc1cc(ccc1OC(=O)CC(C)C)c1oc2cc(O)cc(c2c(=O)c1OC)O

InChI 1/C22H22O8/c1-11(2)7-18(25)29-15-6-5-12(8-16(15)27-3)21-22(28-4)20(26)19-14(24)9-13(23)10-17(19)30-21/h5-6,8-11,23-24H,7H2,1-4H3

InChI_3D 1S/C22H22O8/c1-11(2)7-18(25)29-15-6-5-12(8-16(15)27-3)21-22(28-4)20(26)19-14(24)9-13(23)10-17(19)30-21/h5-6,8-11,23-24H,7H2,1-4H3

AuxInfo 1/0/N:17,18,19,20,1,2,21,3,5,4,22,6,11,12,9,10,8,16,7,14,13,15,26,27,24,23,29,30,28,25/E:(1,2)/rA:52nCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;;;;;s16;s17s18s21;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;9.1782,4.1402,0;9.5414,5.5069,0;7.8206,1.4931,0;4.3381,-1.5059,0;7.8114,4.5034,0;8.6764,5.0052,0;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;8.7457,3.8893,0;9.6107,4.3911,0;9.4291,3.7077,0;9.7923,5.0745,0;9.2905,5.9394,0;9.9739,5.7578,0;7.571,1.9264,0;8.0702,1.0599,0;8.2538,1.7427,0;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;7.5605,4.9359,0;8.0623,4.0709,0;8.4255,5.4377,0;-1.2998,1.2518,0;1.3004,-1.748,0;

Duplicates ChEBI179270

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179270.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179270.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179270.sdf

Formula	C₂₂H₂₂O₈
MW	414.41
InChIKey	ZQXNTAIEPXSPBP-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	0
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	2.57
logP	3.8399
PSA	115.43
MR	110.87
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-270.61826
PM7_Total_Energy_ev	-5360.63278
PM7_Electronic_Energy_ev	-42994.1133
PM7_Dipole_Debye	2.36134
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.104
PM7_LUMO_Energy_ev	-1.011
PM7_COSMO_Area_square_ang	413.06
PM7_COSMO_Volue_cubic_ang	471.63
PM7_Electron_Affinity_ev	1.011
PM7_Ionization_Energy_ev	9.104
PM7_Energy_Gap_ev	8.093
PM7_Global_Hardness_ev	4.0465
PM7_Global_Softness_ev	0.24712714691708884
PM7_Chemical_Potential_ev	-5.0575
PM7_Electronigativity_ev	5.0575
PM7_Back_Donation_Energy_ev	-1.011625
PM7_Electrophilicity_ev	3.1605469232670207
OPENEYE_Name	[4-(5,7-dihydroxy-3-methoxy-4-oxo-chromen-2-yl)-2-methoxy-phenyl] 3-methylbutanoate
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)O)OC)OC)OC(=O)CC(C)C
Canonical_SMILES	COc1cc(ccc1OC(=O)CC(C)C)c1oc2cc(O)cc(c2c(=O)c1OC)O
InChI	1/C22H22O8/c1-11(2)7-18(25)29-15-6-5-12(8-16(15)27-3)21-22(28-4)20(26)19-14(24)9-13(23)10-17(19)30-21/h5-6,8-11,23-24H,7H2,1-4H3
InChI_3D	1S/C22H22O8/c1-11(2)7-18(25)29-15-6-5-12(8-16(15)27-3)21-22(28-4)20(26)19-14(24)9-13(23)10-17(19)30-21/h5-6,8-11,23-24H,7H2,1-4H3
AuxInfo	1/0/N:17,18,19,20,1,2,21,3,5,4,22,6,11,12,9,10,8,16,7,14,13,15,26,27,24,23,29,30,28,25/E:(1,2)/rA:52nCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;;;;;s16;s17s18s21;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;9.1782,4.1402,0;9.5414,5.5069,0;7.8206,1.4931,0;4.3381,-1.5059,0;7.8114,4.5034,0;8.6764,5.0052,0;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;8.7457,3.8893,0;9.6107,4.3911,0;9.4291,3.7077,0;9.7923,5.0745,0;9.2905,5.9394,0;9.9739,5.7578,0;7.571,1.9264,0;8.0702,1.0599,0;8.2538,1.7427,0;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;7.5605,4.9359,0;8.0623,4.0709,0;8.4255,5.4377,0;-1.2998,1.2518,0;1.3004,-1.748,0;
Duplicates	ChEBI179270
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179270.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179270.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179270.sdf