CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191800 (105552)

Formula C₂₂H₂₂O₆

MW 382.41

InChIKey AGQBGLZQKDLJAR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.61

logP 4.3971

PSA 89.13

MR 108.67

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -188.3025

PM7_Total_Energy_ev -4769.96295

PM7_Electronic_Energy_ev -39474.69051

PM7_Dipole_Debye 4.68965

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.893

PM7_LUMO_Energy_ev -0.806

PM7_COSMO_Area_square_ang 379.79

PM7_COSMO_Volue_cubic_ang 456.87

PM7_Electron_Affinity_ev 0.806

PM7_Ionization_Energy_ev 8.893

PM7_Energy_Gap_ev 8.087

PM7_Global_Hardness_ev 4.0435

PM7_Global_Softness_ev 0.24731049833065413

PM7_Chemical_Potential_ev -4.8495

PM7_Electronigativity_ev 4.8495

PM7_Back_Donation_Energy_ev -1.010875

PM7_Electrophilicity_ev 2.9080809014467666

OPENEYE_Name 5-hydroxy-2-(4-hydroxy-2-methoxy-phenyl)-7-methoxy-8-(3-methylbut-2-enyl)chromen-4-one

SMILES c1cc(cc(c1c2cc(=O)c3c(o2)c(c(cc3O)OC)CC=C(C)C)OC)O

Canonical_SMILES COc1cc(O)ccc1c1cc(=O)c2c(o1)c(CC=C(C)C)c(cc2O)OC

InChI 1/C22H22O6/c1-12(2)5-7-15-19(27-4)10-16(24)21-17(25)11-20(28-22(15)21)14-8-6-13(23)9-18(14)26-3/h5-6,8-11,23-24H,7H2,1-4H3

InChI_3D 1S/C22H22O6/c1-12(2)5-7-15-19(27-4)10-16(24)21-17(25)11-20(28-22(15)21)14-8-6-13(23)9-18(14)26-3/h5-6,8-11,23-24H,7H2,1-4H3

AuxInfo 1/0/N:18,19,20,21,16,2,22,1,3,4,13,17,9,5,7,11,15,10,12,14,6,8,25,26,23,27,28,24/E:(1,2)/rA:50nCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;d6s7;s2d3;s3d5;d4s6;s4d7;;s5d13;s6s13;;d16;s17;s17;;;s7s16;d15;s8s14;s9;s11;s10s20;s12s21;s1;s2;s3;s4;s13;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s25;s26;/rC:4.344,2.5066,0;5.2112,3.0046,0;6.0796,1.5024,0;;4.3446,1.5014,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;6.079,2.5076,0;5.2124,.9942,0;.868,-.4978,0;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;.8673,3.5138,0;.0011,4.0135,0;-.8648,3.5132,0;.0007,5.0135,0;6.0794,-.5053,0;-2.3827,1.3736,0;.8676,2.5138,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.944,3.0094,0;.8675,-1.4978,0;5.213,-.0058,0;-1.5182,1.8762,0;3.9112,2.7569,0;5.2109,3.5046,0;6.5135,1.254,0;-.4327,-.2506,0;3.9084,-.2548,0;1.3002,3.764,0;-.6146,3.0803,0;-1.1149,3.9461,0;-1.2977,3.263,0;-.4993,5.0133,0;.5007,5.0137,0;.0006,5.5135,0;6.3291,-.0721,0;5.8296,-.9384,0;6.5125,-.755,0;-2.634,1.8058,0;-2.1314,.9413,0;-2.8149,1.1223,0;1.3676,2.514,0;.3676,2.5136,0;7.3775,2.7603,0;1.3004,-1.748,0;

Duplicates ChEBI191800

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191800.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191800.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191800.sdf

Formula	C₂₂H₂₂O₆
MW	382.41
InChIKey	AGQBGLZQKDLJAR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.61
logP	4.3971
PSA	89.13
MR	108.67
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-188.3025
PM7_Total_Energy_ev	-4769.96295
PM7_Electronic_Energy_ev	-39474.69051
PM7_Dipole_Debye	4.68965
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.893
PM7_LUMO_Energy_ev	-0.806
PM7_COSMO_Area_square_ang	379.79
PM7_COSMO_Volue_cubic_ang	456.87
PM7_Electron_Affinity_ev	0.806
PM7_Ionization_Energy_ev	8.893
PM7_Energy_Gap_ev	8.087
PM7_Global_Hardness_ev	4.0435
PM7_Global_Softness_ev	0.24731049833065413
PM7_Chemical_Potential_ev	-4.8495
PM7_Electronigativity_ev	4.8495
PM7_Back_Donation_Energy_ev	-1.010875
PM7_Electrophilicity_ev	2.9080809014467666
OPENEYE_Name	5-hydroxy-2-(4-hydroxy-2-methoxy-phenyl)-7-methoxy-8-(3-methylbut-2-enyl)chromen-4-one
SMILES	c1cc(cc(c1c2cc(=O)c3c(o2)c(c(cc3O)OC)CC=C(C)C)OC)O
Canonical_SMILES	COc1cc(O)ccc1c1cc(=O)c2c(o1)c(CC=C(C)C)c(cc2O)OC
InChI	1/C22H22O6/c1-12(2)5-7-15-19(27-4)10-16(24)21-17(25)11-20(28-22(15)21)14-8-6-13(23)9-18(14)26-3/h5-6,8-11,23-24H,7H2,1-4H3
InChI_3D	1S/C22H22O6/c1-12(2)5-7-15-19(27-4)10-16(24)21-17(25)11-20(28-22(15)21)14-8-6-13(23)9-18(14)26-3/h5-6,8-11,23-24H,7H2,1-4H3
AuxInfo	1/0/N:18,19,20,21,16,2,22,1,3,4,13,17,9,5,7,11,15,10,12,14,6,8,25,26,23,27,28,24/E:(1,2)/rA:50nCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;d6s7;s2d3;s3d5;d4s6;s4d7;;s5d13;s6s13;;d16;s17;s17;;;s7s16;d15;s8s14;s9;s11;s10s20;s12s21;s1;s2;s3;s4;s13;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s25;s26;/rC:4.344,2.5066,0;5.2112,3.0046,0;6.0796,1.5024,0;;4.3446,1.5014,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;6.079,2.5076,0;5.2124,.9942,0;.868,-.4978,0;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;.8673,3.5138,0;.0011,4.0135,0;-.8648,3.5132,0;.0007,5.0135,0;6.0794,-.5053,0;-2.3827,1.3736,0;.8676,2.5138,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.944,3.0094,0;.8675,-1.4978,0;5.213,-.0058,0;-1.5182,1.8762,0;3.9112,2.7569,0;5.2109,3.5046,0;6.5135,1.254,0;-.4327,-.2506,0;3.9084,-.2548,0;1.3002,3.764,0;-.6146,3.0803,0;-1.1149,3.9461,0;-1.2977,3.263,0;-.4993,5.0133,0;.5007,5.0137,0;.0006,5.5135,0;6.3291,-.0721,0;5.8296,-.9384,0;6.5125,-.755,0;-2.634,1.8058,0;-2.1314,.9413,0;-2.8149,1.1223,0;1.3676,2.514,0;.3676,2.5136,0;7.3775,2.7603,0;1.3004,-1.748,0;
Duplicates	ChEBI191800
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191800.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191800.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191800.sdf