CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182687 (97695)

Formula C₂₂H₂₄O₉

MW 432.43

InChIKey AFQWYRUBZJYCIF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.81

logP 3.5202

PSA 94.82

MR 113.364

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -247.17484

PM7_Total_Energy_ev -5679.8186

PM7_Electronic_Energy_ev -48192.18367

PM7_Dipole_Debye 3.26273

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.821

PM7_LUMO_Energy_ev -0.781

PM7_COSMO_Area_square_ang 424.21

PM7_COSMO_Volue_cubic_ang 490.77

PM7_Electron_Affinity_ev 0.781

PM7_Ionization_Energy_ev 8.821

PM7_Energy_Gap_ev 8.04

PM7_Global_Hardness_ev 4.02

PM7_Global_Softness_ev 0.24875621890547264

PM7_Chemical_Potential_ev -4.801

PM7_Electronigativity_ev 4.801

PM7_Back_Donation_Energy_ev -1.005

PM7_Electrophilicity_ev 2.8668657960199004

OPENEYE_Name 3,5,7,8-tetramethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one

SMILES c1c(cc(c(c1OC)OC)OC)c2c(c(=O)c3c(o2)c(c(cc3OC)OC)OC)OC

Canonical_SMILES COc1cc(cc(c1OC)OC)c1oc2c(OC)c(OC)cc(c2c(=O)c1OC)OC

InChI 1/C22H24O9/c1-24-12-10-15(27-4)20(29-6)21-16(12)17(23)22(30-7)18(31-21)11-8-13(25-2)19(28-5)14(9-11)26-3/h8-10H,1-7H3

InChI_3D 1S/C22H24O9/c1-24-12-10-15(27-4)20(29-6)21-16(12)17(23)22(30-7)18(31-21)11-8-13(25-2)19(28-5)14(9-11)26-3/h8-10H,1-7H3

AuxInfo 1/0/N:18,16,17,19,21,20,22,1,2,3,4,9,7,8,10,5,14,13,12,11,6,15,23,27,25,26,28,30,29,31,24/E:(2,3)(8,9)(13,14)(25,26)/rA:55nCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;;d5;s1;d2;d3s5;s3;s6d10;d7s8;s4;s5;d13s14;;;;;;;;d14;s6s13;s7s16;s8s17;s9s18;s10s19;s11s20;s12s21;s15s22;s1;s2;s3;s16;s16;s16;s17;s17;s17;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;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0797,1.4974,0;5.2157,3.002,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;6.088,2.5025,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;6.9378,-.0072,0;4.3488,4.5014,0;.0012,-1.9973,0;-2.3827,1.3736,0;.0014,3.0135,0;7.82,2.4985,0;4.3381,-1.5059,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9431,.9928,0;5.2151,4.002,0;.8675,-1.4978,0;-1.5182,1.8762,0;.8676,2.5138,0;6.9552,3.0005,0;4.3408,-.5059,0;5.2061,.4968,0;3.9112,2.7518,0;-.4327,-.2506,0;6.4378,-.0045,0;7.4378,-.0098,0;6.9352,-.5071,0;4.099,4.0683,0;4.5985,4.9346,0;3.9156,4.7512,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;-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;7.569,2.066,0;8.071,2.9309,0;8.2525,2.2475,0;4.8381,-1.5072,0;3.8381,-1.5046,0;4.3368,-2.0059,0;

Duplicates ChEBI182687

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182687.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182687.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182687.sdf

Formula	C₂₂H₂₄O₉
MW	432.43
InChIKey	AFQWYRUBZJYCIF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.81
logP	3.5202
PSA	94.82
MR	113.364
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-247.17484
PM7_Total_Energy_ev	-5679.8186
PM7_Electronic_Energy_ev	-48192.18367
PM7_Dipole_Debye	3.26273
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.821
PM7_LUMO_Energy_ev	-0.781
PM7_COSMO_Area_square_ang	424.21
PM7_COSMO_Volue_cubic_ang	490.77
PM7_Electron_Affinity_ev	0.781
PM7_Ionization_Energy_ev	8.821
PM7_Energy_Gap_ev	8.04
PM7_Global_Hardness_ev	4.02
PM7_Global_Softness_ev	0.24875621890547264
PM7_Chemical_Potential_ev	-4.801
PM7_Electronigativity_ev	4.801
PM7_Back_Donation_Energy_ev	-1.005
PM7_Electrophilicity_ev	2.8668657960199004
OPENEYE_Name	3,5,7,8-tetramethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
SMILES	c1c(cc(c(c1OC)OC)OC)c2c(c(=O)c3c(o2)c(c(cc3OC)OC)OC)OC
Canonical_SMILES	COc1cc(cc(c1OC)OC)c1oc2c(OC)c(OC)cc(c2c(=O)c1OC)OC
InChI	1/C22H24O9/c1-24-12-10-15(27-4)20(29-6)21-16(12)17(23)22(30-7)18(31-21)11-8-13(25-2)19(28-5)14(9-11)26-3/h8-10H,1-7H3
InChI_3D	1S/C22H24O9/c1-24-12-10-15(27-4)20(29-6)21-16(12)17(23)22(30-7)18(31-21)11-8-13(25-2)19(28-5)14(9-11)26-3/h8-10H,1-7H3
AuxInfo	1/0/N:18,16,17,19,21,20,22,1,2,3,4,9,7,8,10,5,14,13,12,11,6,15,23,27,25,26,28,30,29,31,24/E:(2,3)(8,9)(13,14)(25,26)/rA:55nCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;;d5;s1;d2;d3s5;s3;s6d10;d7s8;s4;s5;d13s14;;;;;;;;d14;s6s13;s7s16;s8s17;s9s18;s10s19;s11s20;s12s21;s15s22;s1;s2;s3;s16;s16;s16;s17;s17;s17;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;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0797,1.4974,0;5.2157,3.002,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;6.088,2.5025,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;6.9378,-.0072,0;4.3488,4.5014,0;.0012,-1.9973,0;-2.3827,1.3736,0;.0014,3.0135,0;7.82,2.4985,0;4.3381,-1.5059,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9431,.9928,0;5.2151,4.002,0;.8675,-1.4978,0;-1.5182,1.8762,0;.8676,2.5138,0;6.9552,3.0005,0;4.3408,-.5059,0;5.2061,.4968,0;3.9112,2.7518,0;-.4327,-.2506,0;6.4378,-.0045,0;7.4378,-.0098,0;6.9352,-.5071,0;4.099,4.0683,0;4.5985,4.9346,0;3.9156,4.7512,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;-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;7.569,2.066,0;8.071,2.9309,0;8.2525,2.2475,0;4.8381,-1.5072,0;3.8381,-1.5046,0;4.3368,-2.0059,0;
Duplicates	ChEBI182687
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182687.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182687.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182687.sdf