CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178246 (94381)

Formula C₂₂H₂₂O₇

MW 398.41

InChIKey BSOHKHJORVDTBW-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 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.94

logP 4.1027

PSA 109.36

MR 110.693

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -226.22243

PM7_Total_Energy_ev -5065.14436

PM7_Electronic_Energy_ev -41676.21966

PM7_Dipole_Debye 3.69165

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.995

PM7_LUMO_Energy_ev -0.607

PM7_COSMO_Area_square_ang 397.42

PM7_COSMO_Volue_cubic_ang 460.71

PM7_Electron_Affinity_ev 0.607

PM7_Ionization_Energy_ev 8.995

PM7_Energy_Gap_ev 8.388

PM7_Global_Hardness_ev 4.194

PM7_Global_Softness_ev 0.23843586075345732

PM7_Chemical_Potential_ev -4.801

PM7_Electronigativity_ev 4.801

PM7_Back_Donation_Energy_ev -1.0485

PM7_Electrophilicity_ev 2.7479257272293753

OPENEYE_Name 5,7-dihydroxy-2-(5-hydroxy-2,4-dimethoxy-phenyl)-3-(3-methylbut-2-enyl)chromen-4-one

SMILES c1c(c(cc(c1O)OC)OC)c2c(c(=O)c3c(o2)cc(cc3O)O)CC=C(C)C

Canonical_SMILES COc1cc(OC)c(cc1c1oc2cc(O)cc(c2c(=O)c1CC=C(C)C)O)O

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

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

AuxInfo 1/0/N:18,19,20,21,16,22,3,2,1,4,17,9,15,5,8,11,10,12,7,6,14,13,26,25,27,23,28,29,24/E:(1,2)/rA:51nCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;;d2s6;s1;s2d3;d4s5;s3d6;s4d8;s5;s6;d13s14;;d16;s17;s17;;;s15s16;d14;s7s13;s8;s9;s11;s10s20;s12s21;s1;s2;s3;s4;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s25;s26;s27;/rC:5.208,.9968,0;.868,1.5138,0;;5.2157,3.002,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0797,1.4974,0;0,1.0057,0;4.344,2.5014,0;.868,-.4978,0;6.088,2.5025,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;5.854,-1.385,0;5.8513,-2.385,0;6.716,-2.8873,0;4.9839,-2.8826,0;3.4793,4.0022,0;8.4704,2.8719,0;4.9893,-.8827,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9431,.9928,0;-.8675,1.5031,0;.8675,-1.4978,0;3.4784,3.0022,0;7.6056,3.374,0;5.2061,.4968,0;.8678,2.0138,0;-.4327,-.2506,0;5.2154,3.502,0;6.2877,-1.1361,0;6.9672,-2.4549,0;6.4648,-3.3196,0;7.1483,-3.1384,0;5.2328,-3.3163,0;4.7351,-2.449,0;4.5503,-3.1315,0;2.9793,4.0026,0;3.9793,4.0017,0;3.4798,4.5022,0;8.2194,2.4395,0;8.7214,3.3044,0;8.9029,2.6209,0;4.7381,-1.315,0;5.2405,-.4503,0;6.9404,.4928,0;-1.2998,1.2518,0;1.3004,-1.748,0;

Duplicates ChEBI178246

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178246.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178246.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178246.sdf

Formula	C₂₂H₂₂O₇
MW	398.41
InChIKey	BSOHKHJORVDTBW-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	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.94
logP	4.1027
PSA	109.36
MR	110.693
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-226.22243
PM7_Total_Energy_ev	-5065.14436
PM7_Electronic_Energy_ev	-41676.21966
PM7_Dipole_Debye	3.69165
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.995
PM7_LUMO_Energy_ev	-0.607
PM7_COSMO_Area_square_ang	397.42
PM7_COSMO_Volue_cubic_ang	460.71
PM7_Electron_Affinity_ev	0.607
PM7_Ionization_Energy_ev	8.995
PM7_Energy_Gap_ev	8.388
PM7_Global_Hardness_ev	4.194
PM7_Global_Softness_ev	0.23843586075345732
PM7_Chemical_Potential_ev	-4.801
PM7_Electronigativity_ev	4.801
PM7_Back_Donation_Energy_ev	-1.0485
PM7_Electrophilicity_ev	2.7479257272293753
OPENEYE_Name	5,7-dihydroxy-2-(5-hydroxy-2,4-dimethoxy-phenyl)-3-(3-methylbut-2-enyl)chromen-4-one
SMILES	c1c(c(cc(c1O)OC)OC)c2c(c(=O)c3c(o2)cc(cc3O)O)CC=C(C)C
Canonical_SMILES	COc1cc(OC)c(cc1c1oc2cc(O)cc(c2c(=O)c1CC=C(C)C)O)O
InChI	1/C22H22O7/c1-11(2)5-6-13-21(26)20-16(25)7-12(23)8-19(20)29-22(13)14-9-15(24)18(28-4)10-17(14)27-3/h5,7-10,23-25H,6H2,1-4H3
InChI_3D	1S/C22H22O7/c1-11(2)5-6-13-21(26)20-16(25)7-12(23)8-19(20)29-22(13)14-9-15(24)18(28-4)10-17(14)27-3/h5,7-10,23-25H,6H2,1-4H3
AuxInfo	1/0/N:18,19,20,21,16,22,3,2,1,4,17,9,15,5,8,11,10,12,7,6,14,13,26,25,27,23,28,29,24/E:(1,2)/rA:51nCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;;d2s6;s1;s2d3;d4s5;s3d6;s4d8;s5;s6;d13s14;;d16;s17;s17;;;s15s16;d14;s7s13;s8;s9;s11;s10s20;s12s21;s1;s2;s3;s4;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s25;s26;s27;/rC:5.208,.9968,0;.868,1.5138,0;;5.2157,3.002,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0797,1.4974,0;0,1.0057,0;4.344,2.5014,0;.868,-.4978,0;6.088,2.5025,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;5.854,-1.385,0;5.8513,-2.385,0;6.716,-2.8873,0;4.9839,-2.8826,0;3.4793,4.0022,0;8.4704,2.8719,0;4.9893,-.8827,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9431,.9928,0;-.8675,1.5031,0;.8675,-1.4978,0;3.4784,3.0022,0;7.6056,3.374,0;5.2061,.4968,0;.8678,2.0138,0;-.4327,-.2506,0;5.2154,3.502,0;6.2877,-1.1361,0;6.9672,-2.4549,0;6.4648,-3.3196,0;7.1483,-3.1384,0;5.2328,-3.3163,0;4.7351,-2.449,0;4.5503,-3.1315,0;2.9793,4.0026,0;3.9793,4.0017,0;3.4798,4.5022,0;8.2194,2.4395,0;8.7214,3.3044,0;8.9029,2.6209,0;4.7381,-1.315,0;5.2405,-.4503,0;6.9404,.4928,0;-1.2998,1.2518,0;1.3004,-1.748,0;
Duplicates	ChEBI178246
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178246.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178246.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178246.sdf