CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193452 (106792)

Formula C₁₉H₁₈O₆

MW 342.35

InChIKey VQHJZNGYWOPFTE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.75

logP 3.4998

PSA 78.13

MR 94.385

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.72107

PM7_Total_Energy_ev -4347.04818

PM7_Electronic_Energy_ev -31777.31272

PM7_Dipole_Debye 3.4392

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.754

PM7_LUMO_Energy_ev -0.657

PM7_COSMO_Area_square_ang 351.24

PM7_COSMO_Volue_cubic_ang 387.16

PM7_Electron_Affinity_ev 0.657

PM7_Ionization_Energy_ev 8.754

PM7_Energy_Gap_ev 8.097

PM7_Global_Hardness_ev 4.0485

PM7_Global_Softness_ev 0.24700506360380386

PM7_Chemical_Potential_ev -4.7055

PM7_Electronigativity_ev 4.7055

PM7_Back_Donation_Energy_ev -1.012125

PM7_Electrophilicity_ev 2.734559744349759

OPENEYE_Name 3-(3,4-dimethoxyphenyl)-5-hydroxy-7-methoxy-8-methyl-chromen-4-one

SMILES c1cc(c(cc1c2coc3c(c2=O)c(cc(c3C)OC)O)OC)OC

Canonical_SMILES COc1ccc(cc1OC)c1coc2c(c1=O)c(O)cc(c2C)OC

InChI 1/C19H18O6/c1-10-15(23-3)8-13(20)17-18(21)12(9-25-19(10)17)11-5-6-14(22-2)16(7-11)24-4/h5-9,20H,1-4H3

InChI_3D 1S/C19H18O6/c1-10-15(23-3)8-13(20)17-18(21)12(9-25-19(10)17)11-5-6-14(22-2)16(7-11)24-4/h5-9,20H,1-4H3

AuxInfo 1/0/N:16,17,19,18,1,2,3,4,13,7,5,14,11,9,12,10,6,15,8,22,20,23,25,24,21/rA:43nCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;;d6s7;s2;s3d9;d4s6;s4d7;;s5d13;s6s14;s7;;;;d15;s8s13;s11;s9s17;s10s18;s12s19;s1;s2;s3;s4;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;/rC:4.3396,-1.5059,0;5.2021,-2.012,0;5.2134,-.0069,0;;4.3408,-.5059,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;6.0747,-1.513,0;6.0848,-.5079,0;.868,-.4978,0;0,1.0057,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;.8676,2.5138,0;6.9301,-3.0191,0;7.8168,-.5151,0;-2.3827,1.3736,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;6.9371,-2.0191,0;6.9528,-.0115,0;-1.5182,1.8762,0;3.9055,-1.7542,0;5.1993,-2.512,0;5.214,.4931,0;-.4327,-.2506,0;3.911,1.2524,0;1.3676,2.514,0;.3676,2.5136,0;.8675,3.0138,0;6.4301,-3.0156,0;7.4301,-3.0227,0;6.9265,-3.5191,0;7.565,-.9471,0;8.0686,-.0831,0;8.2488,-.7669,0;-2.634,1.8058,0;-2.1314,.9413,0;-2.8149,1.1223,0;1.3004,-1.748,0;

Duplicates ChEBI193452

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193452.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193452.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193452.sdf

Formula	C₁₉H₁₈O₆
MW	342.35
InChIKey	VQHJZNGYWOPFTE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.75
logP	3.4998
PSA	78.13
MR	94.385
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.72107
PM7_Total_Energy_ev	-4347.04818
PM7_Electronic_Energy_ev	-31777.31272
PM7_Dipole_Debye	3.4392
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.754
PM7_LUMO_Energy_ev	-0.657
PM7_COSMO_Area_square_ang	351.24
PM7_COSMO_Volue_cubic_ang	387.16
PM7_Electron_Affinity_ev	0.657
PM7_Ionization_Energy_ev	8.754
PM7_Energy_Gap_ev	8.097
PM7_Global_Hardness_ev	4.0485
PM7_Global_Softness_ev	0.24700506360380386
PM7_Chemical_Potential_ev	-4.7055
PM7_Electronigativity_ev	4.7055
PM7_Back_Donation_Energy_ev	-1.012125
PM7_Electrophilicity_ev	2.734559744349759
OPENEYE_Name	3-(3,4-dimethoxyphenyl)-5-hydroxy-7-methoxy-8-methyl-chromen-4-one
SMILES	c1cc(c(cc1c2coc3c(c2=O)c(cc(c3C)OC)O)OC)OC
Canonical_SMILES	COc1ccc(cc1OC)c1coc2c(c1=O)c(O)cc(c2C)OC
InChI	1/C19H18O6/c1-10-15(23-3)8-13(20)17-18(21)12(9-25-19(10)17)11-5-6-14(22-2)16(7-11)24-4/h5-9,20H,1-4H3
InChI_3D	1S/C19H18O6/c1-10-15(23-3)8-13(20)17-18(21)12(9-25-19(10)17)11-5-6-14(22-2)16(7-11)24-4/h5-9,20H,1-4H3
AuxInfo	1/0/N:16,17,19,18,1,2,3,4,13,7,5,14,11,9,12,10,6,15,8,22,20,23,25,24,21/rA:43nCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;;d6s7;s2;s3d9;d4s6;s4d7;;s5d13;s6s14;s7;;;;d15;s8s13;s11;s9s17;s10s18;s12s19;s1;s2;s3;s4;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;/rC:4.3396,-1.5059,0;5.2021,-2.012,0;5.2134,-.0069,0;;4.3408,-.5059,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;6.0747,-1.513,0;6.0848,-.5079,0;.868,-.4978,0;0,1.0057,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;.8676,2.5138,0;6.9301,-3.0191,0;7.8168,-.5151,0;-2.3827,1.3736,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;6.9371,-2.0191,0;6.9528,-.0115,0;-1.5182,1.8762,0;3.9055,-1.7542,0;5.1993,-2.512,0;5.214,.4931,0;-.4327,-.2506,0;3.911,1.2524,0;1.3676,2.514,0;.3676,2.5136,0;.8675,3.0138,0;6.4301,-3.0156,0;7.4301,-3.0227,0;6.9265,-3.5191,0;7.565,-.9471,0;8.0686,-.0831,0;8.2488,-.7669,0;-2.634,1.8058,0;-2.1314,.9413,0;-2.8149,1.1223,0;1.3004,-1.748,0;
Duplicates	ChEBI193452
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193452.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193452.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193452.sdf