CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193367 (106715)

Formula C₂₃H₂₀O₆

MW 392.41

InChIKey NVGQZFJWDWMWMT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.63

logP 4.196

PSA 74.97

MR 109.432

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.01144

PM7_Total_Energy_ev -4864.8503

PM7_Electronic_Energy_ev -40509.36428

PM7_Dipole_Debye 5.04281

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.373

PM7_LUMO_Energy_ev -0.822

PM7_COSMO_Area_square_ang 389.77

PM7_COSMO_Volue_cubic_ang 464.96

PM7_Electron_Affinity_ev 0.822

PM7_Ionization_Energy_ev 9.373

PM7_Energy_Gap_ev 8.551

PM7_Global_Hardness_ev 4.2755

PM7_Global_Softness_ev 0.2338907730090048

PM7_Chemical_Potential_ev -5.0975

PM7_Electronigativity_ev 5.0975

PM7_Back_Donation_Energy_ev -1.068875

PM7_Electrophilicity_ev 3.038768126534908

OPENEYE_Name 8-(5,5-dimethyl-2-oxo-3-furyl)-5,7-dimethoxy-2-phenyl-chromen-4-one

SMILES c1ccc(cc1)c2cc(=O)c3c(o2)c(c(cc3OC)OC)C4=CC(OC4=O)(C)C

Canonical_SMILES COc1cc(OC)c2c(c1C1=CC(OC1=O)(C)C)oc(cc2=O)c1ccccc1

InChI 1/C23H20O6/c1-23(2)12-14(22(25)29-23)19-17(26-3)11-18(27-4)20-15(24)10-16(28-21(19)20)13-8-6-5-7-9-13/h5-12H,1-4H3

InChI_3D 1S/C23H20O6/c1-23(2)12-14(22(25)29-23)19-17(26-3)11-18(27-4)20-15(24)10-16(28-21(19)20)13-8-6-5-7-9-13/h5-12H,1-4H3

AuxInfo 1/0/N:20,21,22,23,1,2,3,4,5,13,6,14,7,15,17,16,11,12,8,9,10,18,19,24,25,28,29,26,27/E:(1,2)(6,7)(8,9)/rA:49nCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;;d8s9;d6s8;s6d9;;;s8d14;s7d13;s9s13;s15;s14;s19;s19;;;d17;d18;s10s16;s18s19;s11s22;s12s23;s1;s2;s3;s4;s5;s6;s13;s14;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;5.2169,1.0019,0;4.3529,2.5065,0;;4.3446,1.5014,0;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;1.6769,3.1038,0;.8676,2.5138,0;3.4774,1.0034,0;2.6026,-.5032,0;.0593,3.1023,0;1.3681,4.0566,0;1.263,5.0511,0;3.0799,4.4203,0;-1.732,1.0005,0;.0012,-1.9973,0;2.5998,-1.5032,0;-.8912,2.7913,0;2.6052,1.5109,0;.3635,4.0553,0;-.8675,1.5031,0;.8675,-1.4978,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.507,0;5.2172,.5019,0;3.9212,2.7588,0;-.4327,-.2506,0;3.9084,-.2548,0;2.1525,2.9495,0;.7658,4.9985,0;1.7602,5.1036,0;1.2104,5.5483,0;2.976,4.9094,0;3.1838,3.9312,0;3.569,4.5242,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;

Duplicates ChEBI193367

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193367.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193367.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193367.sdf

Formula	C₂₃H₂₀O₆
MW	392.41
InChIKey	NVGQZFJWDWMWMT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.63
logP	4.196
PSA	74.97
MR	109.432
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.01144
PM7_Total_Energy_ev	-4864.8503
PM7_Electronic_Energy_ev	-40509.36428
PM7_Dipole_Debye	5.04281
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.373
PM7_LUMO_Energy_ev	-0.822
PM7_COSMO_Area_square_ang	389.77
PM7_COSMO_Volue_cubic_ang	464.96
PM7_Electron_Affinity_ev	0.822
PM7_Ionization_Energy_ev	9.373
PM7_Energy_Gap_ev	8.551
PM7_Global_Hardness_ev	4.2755
PM7_Global_Softness_ev	0.2338907730090048
PM7_Chemical_Potential_ev	-5.0975
PM7_Electronigativity_ev	5.0975
PM7_Back_Donation_Energy_ev	-1.068875
PM7_Electrophilicity_ev	3.038768126534908
OPENEYE_Name	8-(5,5-dimethyl-2-oxo-3-furyl)-5,7-dimethoxy-2-phenyl-chromen-4-one
SMILES	c1ccc(cc1)c2cc(=O)c3c(o2)c(c(cc3OC)OC)C4=CC(OC4=O)(C)C
Canonical_SMILES	COc1cc(OC)c2c(c1C1=CC(OC1=O)(C)C)oc(cc2=O)c1ccccc1
InChI	1/C23H20O6/c1-23(2)12-14(22(25)29-23)19-17(26-3)11-18(27-4)20-15(24)10-16(28-21(19)20)13-8-6-5-7-9-13/h5-12H,1-4H3
InChI_3D	1S/C23H20O6/c1-23(2)12-14(22(25)29-23)19-17(26-3)11-18(27-4)20-15(24)10-16(28-21(19)20)13-8-6-5-7-9-13/h5-12H,1-4H3
AuxInfo	1/0/N:20,21,22,23,1,2,3,4,5,13,6,14,7,15,17,16,11,12,8,9,10,18,19,24,25,28,29,26,27/E:(1,2)(6,7)(8,9)/rA:49nCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;;d8s9;d6s8;s6d9;;;s8d14;s7d13;s9s13;s15;s14;s19;s19;;;d17;d18;s10s16;s18s19;s11s22;s12s23;s1;s2;s3;s4;s5;s6;s13;s14;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;5.2169,1.0019,0;4.3529,2.5065,0;;4.3446,1.5014,0;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;1.6769,3.1038,0;.8676,2.5138,0;3.4774,1.0034,0;2.6026,-.5032,0;.0593,3.1023,0;1.3681,4.0566,0;1.263,5.0511,0;3.0799,4.4203,0;-1.732,1.0005,0;.0012,-1.9973,0;2.5998,-1.5032,0;-.8912,2.7913,0;2.6052,1.5109,0;.3635,4.0553,0;-.8675,1.5031,0;.8675,-1.4978,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.507,0;5.2172,.5019,0;3.9212,2.7588,0;-.4327,-.2506,0;3.9084,-.2548,0;2.1525,2.9495,0;.7658,4.9985,0;1.7602,5.1036,0;1.2104,5.5483,0;2.976,4.9094,0;3.1838,3.9312,0;3.569,4.5242,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;
Duplicates	ChEBI193367
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193367.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193367.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193367.sdf