CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193153 (106542)

Formula C₂₁H₂₀O₆

MW 368.39

InChIKey CFMMELZRMVWLJB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.81

logP 4.0941

PSA 100.13

MR 104.201

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.2281

PM7_Total_Energy_ev -4620.00887

PM7_Electronic_Energy_ev -37221.63934

PM7_Dipole_Debye 1.57637

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.593

PM7_LUMO_Energy_ev -0.54

PM7_COSMO_Area_square_ang 351.98

PM7_COSMO_Volue_cubic_ang 435.34

PM7_Electron_Affinity_ev 0.54

PM7_Ionization_Energy_ev 8.593

PM7_Energy_Gap_ev 8.053

PM7_Global_Hardness_ev 4.0265

PM7_Global_Softness_ev 0.2483546504408295

PM7_Chemical_Potential_ev -4.5665

PM7_Electronigativity_ev 4.5665

PM7_Back_Donation_Energy_ev -1.006625

PM7_Electrophilicity_ev 2.589460108034273

OPENEYE_Name 3-[4,6-dihydroxy-3-methoxy-2-(3-methylbut-2-enyl)phenyl]-7-hydroxy-chromen-4-one

SMILES c1cc(cc2c1c(=O)c(co2)c3c(c(c(cc3O)O)OC)CC=C(C)C)O

Canonical_SMILES COc1c(O)cc(c(c1CC=C(C)C)c1coc2c(c1=O)ccc(c2)O)O

InChI 1/C21H20O6/c1-11(2)4-6-14-19(16(23)9-17(24)21(14)26-3)15-10-27-18-8-12(22)5-7-13(18)20(15)25/h4-5,7-10,22-24H,6H2,1-3H3

InChI_3D 1S/C21H20O6/c1-11(2)4-6-14-19(16(23)9-17(24)21(14)26-3)15-10-27-18-8-12(22)5-7-13(18)20(15)25/h4-5,7-10,22-24H,6H2,1-3H3

AuxInfo 1/0/N:18,19,20,16,2,21,1,3,4,13,17,9,5,7,14,10,11,8,6,15,12,24,25,26,22,27,23/E:(1,2)/rA:47nCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;d6;s3d5;s2d3;d4s6;s4;s7d11;;s6d13;s5s14;;d16;s17;s17;;s7s16;d15;s8s13;s9;s10;s11;s12s20;s1;s2;s3;s4;s13;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s24;s25;s26;/rC:.868,-.4978,0;;.868,1.5138,0;5.2021,-2.012,0;1.736,-.0012,0;4.3408,-.5059,0;5.2134,-.0069,0;1.7374,1.0057,0;0,1.0057,0;4.3396,-1.5059,0;6.0747,-1.513,0;6.0848,-.5079,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;5.2157,1.9931,0;6.0823,2.4921,0;6.0835,3.4921,0;6.9478,1.9911,0;7.8168,-.5151,0;5.2146,.9931,0;2.5999,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;3.4715,-2.0024,0;6.9371,-2.0191,0;6.9528,-.0115,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;5.1993,-2.512,0;3.911,1.2524,0;4.783,2.2436,0;5.5835,3.4927,0;6.5835,3.4915,0;6.0841,3.9921,0;7.1983,2.4238,0;6.6973,1.5583,0;7.3805,1.7405,0;7.565,-.9471,0;8.0686,-.0831,0;8.2488,-.7669,0;4.7146,.9937,0;5.7146,.9925,0;-1.2998,1.2518,0;3.4694,-2.5024,0;6.9336,-2.5191,0;

Duplicates ChEBI193153

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193153.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193153.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193153.sdf

Formula	C₂₁H₂₀O₆
MW	368.39
InChIKey	CFMMELZRMVWLJB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.81
logP	4.0941
PSA	100.13
MR	104.201
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.2281
PM7_Total_Energy_ev	-4620.00887
PM7_Electronic_Energy_ev	-37221.63934
PM7_Dipole_Debye	1.57637
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.593
PM7_LUMO_Energy_ev	-0.54
PM7_COSMO_Area_square_ang	351.98
PM7_COSMO_Volue_cubic_ang	435.34
PM7_Electron_Affinity_ev	0.54
PM7_Ionization_Energy_ev	8.593
PM7_Energy_Gap_ev	8.053
PM7_Global_Hardness_ev	4.0265
PM7_Global_Softness_ev	0.2483546504408295
PM7_Chemical_Potential_ev	-4.5665
PM7_Electronigativity_ev	4.5665
PM7_Back_Donation_Energy_ev	-1.006625
PM7_Electrophilicity_ev	2.589460108034273
OPENEYE_Name	3-[4,6-dihydroxy-3-methoxy-2-(3-methylbut-2-enyl)phenyl]-7-hydroxy-chromen-4-one
SMILES	c1cc(cc2c1c(=O)c(co2)c3c(c(c(cc3O)O)OC)CC=C(C)C)O
Canonical_SMILES	COc1c(O)cc(c(c1CC=C(C)C)c1coc2c(c1=O)ccc(c2)O)O
InChI	1/C21H20O6/c1-11(2)4-6-14-19(16(23)9-17(24)21(14)26-3)15-10-27-18-8-12(22)5-7-13(18)20(15)25/h4-5,7-10,22-24H,6H2,1-3H3
InChI_3D	1S/C21H20O6/c1-11(2)4-6-14-19(16(23)9-17(24)21(14)26-3)15-10-27-18-8-12(22)5-7-13(18)20(15)25/h4-5,7-10,22-24H,6H2,1-3H3
AuxInfo	1/0/N:18,19,20,16,2,21,1,3,4,13,17,9,5,7,14,10,11,8,6,15,12,24,25,26,22,27,23/E:(1,2)/rA:47nCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;d6;s3d5;s2d3;d4s6;s4;s7d11;;s6d13;s5s14;;d16;s17;s17;;s7s16;d15;s8s13;s9;s10;s11;s12s20;s1;s2;s3;s4;s13;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s24;s25;s26;/rC:.868,-.4978,0;;.868,1.5138,0;5.2021,-2.012,0;1.736,-.0012,0;4.3408,-.5059,0;5.2134,-.0069,0;1.7374,1.0057,0;0,1.0057,0;4.3396,-1.5059,0;6.0747,-1.513,0;6.0848,-.5079,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;5.2157,1.9931,0;6.0823,2.4921,0;6.0835,3.4921,0;6.9478,1.9911,0;7.8168,-.5151,0;5.2146,.9931,0;2.5999,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;3.4715,-2.0024,0;6.9371,-2.0191,0;6.9528,-.0115,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;5.1993,-2.512,0;3.911,1.2524,0;4.783,2.2436,0;5.5835,3.4927,0;6.5835,3.4915,0;6.0841,3.9921,0;7.1983,2.4238,0;6.6973,1.5583,0;7.3805,1.7405,0;7.565,-.9471,0;8.0686,-.0831,0;8.2488,-.7669,0;4.7146,.9937,0;5.7146,.9925,0;-1.2998,1.2518,0;3.4694,-2.5024,0;6.9336,-2.5191,0;
Duplicates	ChEBI193153
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193153.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193153.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193153.sdf