CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191967 (105674)

Formula C₂₂H₂₀O₉

MW 428.39

InChIKey AMJOOTWKPBPRPW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.57

logP 3.3364

PSA 110.5

MR 110.394

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -276.11345

PM7_Total_Energy_ev -5627.7726

PM7_Electronic_Energy_ev -46754.68279

PM7_Dipole_Debye 4.7523

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.192

PM7_LUMO_Energy_ev -0.835

PM7_COSMO_Area_square_ang 413.4

PM7_COSMO_Volue_cubic_ang 481.35

PM7_Electron_Affinity_ev 0.835

PM7_Ionization_Energy_ev 9.192

PM7_Energy_Gap_ev 8.357

PM7_Global_Hardness_ev 4.1785

PM7_Global_Softness_ev 0.23932033026205576

PM7_Chemical_Potential_ev -5.0135

PM7_Electronigativity_ev 5.0135

PM7_Back_Donation_Energy_ev -1.044625

PM7_Electrophilicity_ev 3.007680058633481

OPENEYE_Name [3-acetoxy-7,8-dimethoxy-2-(4-methoxyphenyl)-4-oxo-chromen-5-yl] acetate

SMILES c1cc(ccc1c2c(c(=O)c3c(o2)c(c(cc3OC(=O)C)OC)OC)OC(=O)C)OC

Canonical_SMILES COc1c(OC)cc(c2c1oc(c1ccc(cc1)OC)c(c2=O)OC(=O)C)OC(=O)C

InChI 1/C22H20O9/c1-11(23)29-15-10-16(27-4)20(28-5)21-17(15)18(25)22(30-12(2)24)19(31-21)13-6-8-14(26-3)9-7-13/h6-10H,1-5H3

InChI_3D 1S/C22H20O9/c1-11(23)29-15-10-16(27-4)20(28-5)21-17(15)18(25)22(30-12(2)24)19(31-21)13-6-8-14(26-3)9-7-13/h6-10H,1-5H3

AuxInfo 1/0/N:18,19,20,21,22,1,2,3,4,5,16,17,6,9,10,11,7,14,13,12,8,15,24,25,23,28,29,30,27,31,26/E:(6,7)(8,9)/rA:51nCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;d7;s3d4;d5s7;s5;s8d11;s6;s7;d13s14;;;s16;s17;;;;d14;d16;d17;s8s13;s10s16;s9s20;s11s21;s12s22;s15s17;s1;s2;s3;s4;s5;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:5.208,.9968,0;4.344,2.5014,0;6.0797,1.4974,0;5.2157,3.002,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;.0012,-1.9973,0;4.3381,-1.5059,0;.0007,-2.9973,0;5.2028,-2.0082,0;7.82,2.4985,0;-2.3827,1.3736,0;.0014,3.0135,0;2.5998,-1.5032,0;-.8646,-1.4969,0;3.4708,-2.0036,0;2.6052,1.5109,0;.8675,-1.4978,0;6.9552,3.0005,0;-1.5182,1.8762,0;.8676,2.5138,0;4.3408,-.5059,0;5.2061,.4968,0;3.9112,2.7518,0;6.5114,1.2451,0;5.2154,3.502,0;-.4327,-.2506,0;-.4993,-2.9971,0;.5007,-2.9976,0;.0004,-3.4973,0;4.9516,-2.4406,0;5.454,-1.5759,0;5.6351,-2.2594,0;7.569,2.066,0;8.071,2.9309,0;8.2525,2.2475,0;-2.634,1.8058,0;-2.1314,.9413,0;-2.8149,1.1223,0;-.2484,2.5804,0;.2513,3.4466,0;-.4317,3.2633,0;

Duplicates ChEBI191967

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191967.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191967.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191967.sdf

Formula	C₂₂H₂₀O₉
MW	428.39
InChIKey	AMJOOTWKPBPRPW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.57
logP	3.3364
PSA	110.5
MR	110.394
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-276.11345
PM7_Total_Energy_ev	-5627.7726
PM7_Electronic_Energy_ev	-46754.68279
PM7_Dipole_Debye	4.7523
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.192
PM7_LUMO_Energy_ev	-0.835
PM7_COSMO_Area_square_ang	413.4
PM7_COSMO_Volue_cubic_ang	481.35
PM7_Electron_Affinity_ev	0.835
PM7_Ionization_Energy_ev	9.192
PM7_Energy_Gap_ev	8.357
PM7_Global_Hardness_ev	4.1785
PM7_Global_Softness_ev	0.23932033026205576
PM7_Chemical_Potential_ev	-5.0135
PM7_Electronigativity_ev	5.0135
PM7_Back_Donation_Energy_ev	-1.044625
PM7_Electrophilicity_ev	3.007680058633481
OPENEYE_Name	[3-acetoxy-7,8-dimethoxy-2-(4-methoxyphenyl)-4-oxo-chromen-5-yl] acetate
SMILES	c1cc(ccc1c2c(c(=O)c3c(o2)c(c(cc3OC(=O)C)OC)OC)OC(=O)C)OC
Canonical_SMILES	COc1c(OC)cc(c2c1oc(c1ccc(cc1)OC)c(c2=O)OC(=O)C)OC(=O)C
InChI	1/C22H20O9/c1-11(23)29-15-10-16(27-4)20(28-5)21-17(15)18(25)22(30-12(2)24)19(31-21)13-6-8-14(26-3)9-7-13/h6-10H,1-5H3
InChI_3D	1S/C22H20O9/c1-11(23)29-15-10-16(27-4)20(28-5)21-17(15)18(25)22(30-12(2)24)19(31-21)13-6-8-14(26-3)9-7-13/h6-10H,1-5H3
AuxInfo	1/0/N:18,19,20,21,22,1,2,3,4,5,16,17,6,9,10,11,7,14,13,12,8,15,24,25,23,28,29,30,27,31,26/E:(6,7)(8,9)/rA:51nCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;d7;s3d4;d5s7;s5;s8d11;s6;s7;d13s14;;;s16;s17;;;;d14;d16;d17;s8s13;s10s16;s9s20;s11s21;s12s22;s15s17;s1;s2;s3;s4;s5;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:5.208,.9968,0;4.344,2.5014,0;6.0797,1.4974,0;5.2157,3.002,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;.0012,-1.9973,0;4.3381,-1.5059,0;.0007,-2.9973,0;5.2028,-2.0082,0;7.82,2.4985,0;-2.3827,1.3736,0;.0014,3.0135,0;2.5998,-1.5032,0;-.8646,-1.4969,0;3.4708,-2.0036,0;2.6052,1.5109,0;.8675,-1.4978,0;6.9552,3.0005,0;-1.5182,1.8762,0;.8676,2.5138,0;4.3408,-.5059,0;5.2061,.4968,0;3.9112,2.7518,0;6.5114,1.2451,0;5.2154,3.502,0;-.4327,-.2506,0;-.4993,-2.9971,0;.5007,-2.9976,0;.0004,-3.4973,0;4.9516,-2.4406,0;5.454,-1.5759,0;5.6351,-2.2594,0;7.569,2.066,0;8.071,2.9309,0;8.2525,2.2475,0;-2.634,1.8058,0;-2.1314,.9413,0;-2.8149,1.1223,0;-.2484,2.5804,0;.2513,3.4466,0;-.4317,3.2633,0;
Duplicates	ChEBI191967
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191967.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191967.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191967.sdf