CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193339 (106688)

Formula C₁₈H₁₆O₆

MW 328.32

InChIKey KOAAZLIOOBKJEK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 42

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 2.49

logP 3.1914

PSA 78.13

MR 89.419

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.83823

PM7_Total_Energy_ev -4196.87233

PM7_Electronic_Energy_ev -30146.62675

PM7_Dipole_Debye 6.18168

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.759

PM7_LUMO_Energy_ev -0.71

PM7_COSMO_Area_square_ang 332.7

PM7_COSMO_Volue_cubic_ang 372.15

PM7_Electron_Affinity_ev 0.71

PM7_Ionization_Energy_ev 8.759

PM7_Energy_Gap_ev 8.049

PM7_Global_Hardness_ev 4.0245

PM7_Global_Softness_ev 0.24847807181016277

PM7_Chemical_Potential_ev -4.7345

PM7_Electronigativity_ev 4.7345

PM7_Back_Donation_Energy_ev -1.006125

PM7_Electrophilicity_ev 2.7848788979997514

OPENEYE_Name 4-(3-hydroxy-4-methoxy-phenyl)-5,7-dimethoxy-chromen-2-one

SMILES c1cc(c(cc1c2c3c(cc(cc3OC)OC)oc(=O)c2)O)OC

Canonical_SMILES COc1cc(OC)c2c(c1)oc(=O)cc2c1ccc(c(c1)O)OC

InChI 1/C18H16O6/c1-21-11-7-15(23-3)18-12(9-17(20)24-16(18)8-11)10-4-5-14(22-2)13(19)6-10/h4-9,19H,1-3H3

InChI_3D 1S/C18H16O6/c1-21-11-7-15(23-3)18-12(9-17(20)24-16(18)8-11)10-4-5-14(22-2)13(19)6-10/h4-9,19H,1-3H3

AuxInfo 1/0/N:17,16,18,1,2,3,5,4,13,6,11,14,10,9,12,8,15,7,21,19,23,22,24,20/rA:40nCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;;s6s7d13;s13;;;;d15;s8s15;s10;s9s16;s11s17;s12s18;s1;s2;s3;s4;s5;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;/rC:3.4617,-2.7568,0;3.4633,-3.7569,0;1.7266,-2.7547,0;.868,1.5138,0;;2.5978,-2.2532,0;1.736,-.0012,0;1.7374,1.0057,0;2.5922,-4.2583,0;1.7194,-3.7598,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4607,-5.7569,0;-1.732,1.0005,0;.0012,-1.9973,0;4.3446,1.5014,0;2.6052,1.5109,0;.8527,-4.2587,0;2.5938,-5.2583,0;-.8675,1.5031,0;.8675,-1.4978,0;3.8951,-2.5074,0;3.8964,-4.0068,0;1.2947,-2.5028,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;3.7099,-5.3235,0;3.2114,-6.1903,0;3.8941,-6.0062,0;-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;.852,-4.7587,0;

Duplicates ChEBI193339

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193339.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193339.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193339.sdf

Formula	C₁₈H₁₆O₆
MW	328.32
InChIKey	KOAAZLIOOBKJEK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	42
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	2.49
logP	3.1914
PSA	78.13
MR	89.419
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.83823
PM7_Total_Energy_ev	-4196.87233
PM7_Electronic_Energy_ev	-30146.62675
PM7_Dipole_Debye	6.18168
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.759
PM7_LUMO_Energy_ev	-0.71
PM7_COSMO_Area_square_ang	332.7
PM7_COSMO_Volue_cubic_ang	372.15
PM7_Electron_Affinity_ev	0.71
PM7_Ionization_Energy_ev	8.759
PM7_Energy_Gap_ev	8.049
PM7_Global_Hardness_ev	4.0245
PM7_Global_Softness_ev	0.24847807181016277
PM7_Chemical_Potential_ev	-4.7345
PM7_Electronigativity_ev	4.7345
PM7_Back_Donation_Energy_ev	-1.006125
PM7_Electrophilicity_ev	2.7848788979997514
OPENEYE_Name	4-(3-hydroxy-4-methoxy-phenyl)-5,7-dimethoxy-chromen-2-one
SMILES	c1cc(c(cc1c2c3c(cc(cc3OC)OC)oc(=O)c2)O)OC
Canonical_SMILES	COc1cc(OC)c2c(c1)oc(=O)cc2c1ccc(c(c1)O)OC
InChI	1/C18H16O6/c1-21-11-7-15(23-3)18-12(9-17(20)24-16(18)8-11)10-4-5-14(22-2)13(19)6-10/h4-9,19H,1-3H3
InChI_3D	1S/C18H16O6/c1-21-11-7-15(23-3)18-12(9-17(20)24-16(18)8-11)10-4-5-14(22-2)13(19)6-10/h4-9,19H,1-3H3
AuxInfo	1/0/N:17,16,18,1,2,3,5,4,13,6,11,14,10,9,12,8,15,7,21,19,23,22,24,20/rA:40nCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;;s6s7d13;s13;;;;d15;s8s15;s10;s9s16;s11s17;s12s18;s1;s2;s3;s4;s5;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;/rC:3.4617,-2.7568,0;3.4633,-3.7569,0;1.7266,-2.7547,0;.868,1.5138,0;;2.5978,-2.2532,0;1.736,-.0012,0;1.7374,1.0057,0;2.5922,-4.2583,0;1.7194,-3.7598,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4607,-5.7569,0;-1.732,1.0005,0;.0012,-1.9973,0;4.3446,1.5014,0;2.6052,1.5109,0;.8527,-4.2587,0;2.5938,-5.2583,0;-.8675,1.5031,0;.8675,-1.4978,0;3.8951,-2.5074,0;3.8964,-4.0068,0;1.2947,-2.5028,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;3.7099,-5.3235,0;3.2114,-6.1903,0;3.8941,-6.0062,0;-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;.852,-4.7587,0;
Duplicates	ChEBI193339
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193339.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193339.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193339.sdf