CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178237 (94372)

Formula C₂₂H₂₂O₇

MW 398.41

InChIKey FGCOHIKLPLTZAH-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 -208.45169

PM7_Total_Energy_ev -5064.47389

PM7_Electronic_Energy_ev -39601.70963

PM7_Dipole_Debye 6.12256

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.73

PM7_LUMO_Energy_ev -0.793

PM7_COSMO_Area_square_ang 415.47

PM7_COSMO_Volue_cubic_ang 453.84

PM7_Electron_Affinity_ev 0.793

PM7_Ionization_Energy_ev 8.73

PM7_Energy_Gap_ev 7.937

PM7_Global_Hardness_ev 3.9685

PM7_Global_Softness_ev 0.25198437696862797

PM7_Chemical_Potential_ev -4.7615

PM7_Electronigativity_ev 4.7615

PM7_Back_Donation_Energy_ev -0.992125

PM7_Electrophilicity_ev 2.8564800617361725

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

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

Canonical_SMILES COc1cc(ccc1OCC=C(C)C)c1oc2cc(O)cc(c2c(=O)c1OC)O

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

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

AuxInfo 1/0/N:18,19,20,21,1,2,16,22,3,5,4,17,6,11,12,9,10,8,7,14,13,15,25,26,23,27,29,28,24/E:(1,2)/rA:51nCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;d16;s17;s17;;;s16;d14;s8s13;s11;s12;s10s20;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: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;6.9444,5.0016,0;6.0773,5.4998,0;6.0752,6.4998,0;5.2123,4.998,0;7.8206,1.4931,0;4.3381,-1.5059,0;6.9464,4.0016,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;6.9541,.9939,0;6.9485,3.0016,0;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;7.3769,5.2525,0;6.5752,6.5008,0;5.5752,6.4988,0;6.0742,6.9998,0;4.9614,5.4305,0;5.4632,4.5655,0;4.7798,4.7471,0;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;7.4464,4.0026,0;6.4464,4.0005,0;-1.2998,1.2518,0;1.3004,-1.748,0;

Duplicates ChEBI178237

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178237.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178237.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178237.sdf

Formula	C₂₂H₂₂O₇
MW	398.41
InChIKey	FGCOHIKLPLTZAH-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	-208.45169
PM7_Total_Energy_ev	-5064.47389
PM7_Electronic_Energy_ev	-39601.70963
PM7_Dipole_Debye	6.12256
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.73
PM7_LUMO_Energy_ev	-0.793
PM7_COSMO_Area_square_ang	415.47
PM7_COSMO_Volue_cubic_ang	453.84
PM7_Electron_Affinity_ev	0.793
PM7_Ionization_Energy_ev	8.73
PM7_Energy_Gap_ev	7.937
PM7_Global_Hardness_ev	3.9685
PM7_Global_Softness_ev	0.25198437696862797
PM7_Chemical_Potential_ev	-4.7615
PM7_Electronigativity_ev	4.7615
PM7_Back_Donation_Energy_ev	-0.992125
PM7_Electrophilicity_ev	2.8564800617361725
OPENEYE_Name	5,7-dihydroxy-3-methoxy-2-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]chromen-4-one
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)O)OC)OC)OCC=C(C)C
Canonical_SMILES	COc1cc(ccc1OCC=C(C)C)c1oc2cc(O)cc(c2c(=O)c1OC)O
InChI	1/C22H22O7/c1-12(2)7-8-28-16-6-5-13(9-17(16)26-3)21-22(27-4)20(25)19-15(24)10-14(23)11-18(19)29-21/h5-7,9-11,23-24H,8H2,1-4H3
InChI_3D	1S/C22H22O7/c1-12(2)7-8-28-16-6-5-13(9-17(16)26-3)21-22(27-4)20(25)19-15(24)10-14(23)11-18(19)29-21/h5-7,9-11,23-24H,8H2,1-4H3
AuxInfo	1/0/N:18,19,20,21,1,2,16,22,3,5,4,17,6,11,12,9,10,8,7,14,13,15,25,26,23,27,29,28,24/E:(1,2)/rA:51nCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;d16;s17;s17;;;s16;d14;s8s13;s11;s12;s10s20;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: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;6.9444,5.0016,0;6.0773,5.4998,0;6.0752,6.4998,0;5.2123,4.998,0;7.8206,1.4931,0;4.3381,-1.5059,0;6.9464,4.0016,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;6.9541,.9939,0;6.9485,3.0016,0;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;7.3769,5.2525,0;6.5752,6.5008,0;5.5752,6.4988,0;6.0742,6.9998,0;4.9614,5.4305,0;5.4632,4.5655,0;4.7798,4.7471,0;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;7.4464,4.0026,0;6.4464,4.0005,0;-1.2998,1.2518,0;1.3004,-1.748,0;
Duplicates	ChEBI178237
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178237.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178237.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178237.sdf