CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178243 (94378)

Formula C₂₂H₂₂O₇

MW 398.41

InChIKey LDRUYSCHJOJOIO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.43

logP 4.2334

PSA 98.36

MR 110.196

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.51563

PM7_Total_Energy_ev -5064.22539

PM7_Electronic_Energy_ev -39579.02434

PM7_Dipole_Debye 3.96933

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.587

PM7_LUMO_Energy_ev -0.775

PM7_COSMO_Area_square_ang 414.46

PM7_COSMO_Volue_cubic_ang 453.9

PM7_Electron_Affinity_ev 0.775

PM7_Ionization_Energy_ev 8.587

PM7_Energy_Gap_ev 7.812

PM7_Global_Hardness_ev 3.906

PM7_Global_Softness_ev 0.2560163850486431

PM7_Chemical_Potential_ev -4.681

PM7_Electronigativity_ev 4.681

PM7_Back_Donation_Energy_ev -0.9765

PM7_Electrophilicity_ev 2.8048849206349207

OPENEYE_Name 5,7-dihydroxy-3,8-dimethoxy-2-[4-(3-methylbut-2-enoxy)phenyl]chromen-4-one

SMILES c1cc(ccc1c2c(c(=O)c3c(o2)c(c(cc3O)O)OC)OC)OCC=C(C)C

Canonical_SMILES COc1c(oc2c(c1=O)c(O)cc(c2OC)O)c1ccc(cc1)OCC=C(C)C

InChI 1/C22H22O7/c1-12(2)9-10-28-14-7-5-13(6-8-14)19-22(27-4)18(25)17-15(23)11-16(24)20(26-3)21(17)29-19/h5-9,11,23-24H,10H2,1-4H3

InChI_3D 1S/C22H22O7/c1-12(2)9-10-28-14-7-5-13(6-8-14)19-22(27-4)18(25)17-15(23)11-16(24)20(26-3)21(17)29-19/h5-9,11,23-24H,10H2,1-4H3

AuxInfo 1/0/N:18,19,20,21,1,2,3,4,16,22,5,17,6,9,10,11,7,14,13,12,8,15,25,26,23,27,29,28,24/E:(1,2)(5,6)(7,8)/rA:51nCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;d7;s3d4;d5s7;s5;s8d11;s6;s7;d13s14;;d16;s17;s17;;;s16;d14;s8s13;s10;s11;s12s20;s9s22;s15s21;s1;s2;s3;s4;s5;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s25;s26;/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;8.6849,1.9964,0;9.5521,2.4944,0;10.4169,1.9924,0;9.5544,3.4944,0;.0014,3.0135,0;4.3381,-1.5059,0;7.82,2.4985,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;-.8675,1.5031,0;.8676,2.5138,0;6.9552,3.0005,0;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;8.6837,1.4964,0;10.1659,1.56,0;10.6679,2.4248,0;10.8494,1.7414,0;10.0544,3.4933,0;9.0544,3.4956,0;9.5556,3.9944,0;-.2484,2.5804,0;.2513,3.4466,0;-.4317,3.2633,0;4.8381,-1.5072,0;3.8381,-1.5046,0;4.3368,-2.0059,0;8.071,2.9309,0;7.569,2.066,0;1.3004,-1.748,0;-1.2998,1.2518,0;

Duplicates ChEBI178243

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178243.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178243.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178243.sdf

Formula	C₂₂H₂₂O₇
MW	398.41
InChIKey	LDRUYSCHJOJOIO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.43
logP	4.2334
PSA	98.36
MR	110.196
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.51563
PM7_Total_Energy_ev	-5064.22539
PM7_Electronic_Energy_ev	-39579.02434
PM7_Dipole_Debye	3.96933
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.587
PM7_LUMO_Energy_ev	-0.775
PM7_COSMO_Area_square_ang	414.46
PM7_COSMO_Volue_cubic_ang	453.9
PM7_Electron_Affinity_ev	0.775
PM7_Ionization_Energy_ev	8.587
PM7_Energy_Gap_ev	7.812
PM7_Global_Hardness_ev	3.906
PM7_Global_Softness_ev	0.2560163850486431
PM7_Chemical_Potential_ev	-4.681
PM7_Electronigativity_ev	4.681
PM7_Back_Donation_Energy_ev	-0.9765
PM7_Electrophilicity_ev	2.8048849206349207
OPENEYE_Name	5,7-dihydroxy-3,8-dimethoxy-2-[4-(3-methylbut-2-enoxy)phenyl]chromen-4-one
SMILES	c1cc(ccc1c2c(c(=O)c3c(o2)c(c(cc3O)O)OC)OC)OCC=C(C)C
Canonical_SMILES	COc1c(oc2c(c1=O)c(O)cc(c2OC)O)c1ccc(cc1)OCC=C(C)C
InChI	1/C22H22O7/c1-12(2)9-10-28-14-7-5-13(6-8-14)19-22(27-4)18(25)17-15(23)11-16(24)20(26-3)21(17)29-19/h5-9,11,23-24H,10H2,1-4H3
InChI_3D	1S/C22H22O7/c1-12(2)9-10-28-14-7-5-13(6-8-14)19-22(27-4)18(25)17-15(23)11-16(24)20(26-3)21(17)29-19/h5-9,11,23-24H,10H2,1-4H3
AuxInfo	1/0/N:18,19,20,21,1,2,3,4,16,22,5,17,6,9,10,11,7,14,13,12,8,15,25,26,23,27,29,28,24/E:(1,2)(5,6)(7,8)/rA:51nCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;d7;s3d4;d5s7;s5;s8d11;s6;s7;d13s14;;d16;s17;s17;;;s16;d14;s8s13;s10;s11;s12s20;s9s22;s15s21;s1;s2;s3;s4;s5;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s25;s26;/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;8.6849,1.9964,0;9.5521,2.4944,0;10.4169,1.9924,0;9.5544,3.4944,0;.0014,3.0135,0;4.3381,-1.5059,0;7.82,2.4985,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;-.8675,1.5031,0;.8676,2.5138,0;6.9552,3.0005,0;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;8.6837,1.4964,0;10.1659,1.56,0;10.6679,2.4248,0;10.8494,1.7414,0;10.0544,3.4933,0;9.0544,3.4956,0;9.5556,3.9944,0;-.2484,2.5804,0;.2513,3.4466,0;-.4317,3.2633,0;4.8381,-1.5072,0;3.8381,-1.5046,0;4.3368,-2.0059,0;8.071,2.9309,0;7.569,2.066,0;1.3004,-1.748,0;-1.2998,1.2518,0;
Duplicates	ChEBI178243
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178243.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178243.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178243.sdf