CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192817 (106340)

Formula C₁₇H₁₆O₆

MW 316.31

InChIKey MFNNBYIVJIVZFM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

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 1.62

logP 2.8215

PSA 85.22

MR 82.5315

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.01261

PM7_Total_Energy_ev -4074.77669

PM7_Electronic_Energy_ev -28258.20815

PM7_Dipole_Debye 7.0669

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.616

PM7_LUMO_Energy_ev -0.72

PM7_COSMO_Area_square_ang 322.43

PM7_COSMO_Volue_cubic_ang 350.62

PM7_Electron_Affinity_ev 0.72

PM7_Ionization_Energy_ev 8.616

PM7_Energy_Gap_ev 7.896

PM7_Global_Hardness_ev 3.948

PM7_Global_Softness_ev 0.25329280648429586

PM7_Chemical_Potential_ev -4.668

PM7_Electronigativity_ev 4.668

PM7_Back_Donation_Energy_ev -0.987

PM7_Electrophilicity_ev 2.7596534954407295

OPENEYE_Name (2~{S})-5,6-dihydroxy-7-methoxy-2-(4-methoxyphenyl)chroman-4-one

SMILES c1cc(ccc1C2CC(=O)c3c(cc(c(c3O)O)OC)O2)OC

Canonical_SMILES COc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)cc(c(c2O)O)OC

InChI 1/C17H16O6/c1-21-10-5-3-9(4-6-10)12-7-11(18)15-13(23-12)8-14(22-2)16(19)17(15)20/h3-6,8,12,19-20H,7H2,1-2H3

InChI_3D 1S/C17H16O6/c1-21-10-5-3-9(4-6-10)12-7-11(18)15-13(23-12)8-14(22-2)16(19)17(15)20/h3-6,8,12,19-20H,7H2,1-2H3/t12-/m0/s1

AuxInfo 1/0/N:16,17,1,2,3,4,14,5,7,9,13,15,8,10,6,12,11,18,21,20,22,23,19/E:(3,4)(5,6)/rA:39cCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;s3d4;s5;d6;d10s11;s6;s13;s7s14;;;d13;s8s15;s11;s12;s9s16;s10s17;s1;s2;s3;s4;s5;s14;s14;s15;s16;s16;s16;s17;s17;s17;s20;s21;/rC:3.179,2.7081,0;4.8077,2.1103,0;3.5253,3.6518,0;5.1541,3.054,0;.868,1.5138,0;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;4.5146,3.8295,0;0,1.0057,0;.868,-.4978,0;;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;4.2184,5.536,0;-1.732,1.0005,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;-.8653,-.5013,0;4.8591,4.7683,0;-.8675,1.5031,0;2.6865,2.6219,0;5.1275,1.726,0;3.2038,4.0347,0;5.6469,3.138,0;.8678,2.0138,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;3.8345,5.2157,0;4.6023,5.8564,0;3.898,5.9199,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;1.3004,-1.748,0;-.8646,-1.0013,0;

Duplicates ChEBI192817

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192817.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192817.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192817.sdf

Formula	C₁₇H₁₆O₆
MW	316.31
InChIKey	MFNNBYIVJIVZFM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
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	1.62
logP	2.8215
PSA	85.22
MR	82.5315
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.01261
PM7_Total_Energy_ev	-4074.77669
PM7_Electronic_Energy_ev	-28258.20815
PM7_Dipole_Debye	7.0669
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.616
PM7_LUMO_Energy_ev	-0.72
PM7_COSMO_Area_square_ang	322.43
PM7_COSMO_Volue_cubic_ang	350.62
PM7_Electron_Affinity_ev	0.72
PM7_Ionization_Energy_ev	8.616
PM7_Energy_Gap_ev	7.896
PM7_Global_Hardness_ev	3.948
PM7_Global_Softness_ev	0.25329280648429586
PM7_Chemical_Potential_ev	-4.668
PM7_Electronigativity_ev	4.668
PM7_Back_Donation_Energy_ev	-0.987
PM7_Electrophilicity_ev	2.7596534954407295
OPENEYE_Name	(2~{S})-5,6-dihydroxy-7-methoxy-2-(4-methoxyphenyl)chroman-4-one
SMILES	c1cc(ccc1C2CC(=O)c3c(cc(c(c3O)O)OC)O2)OC
Canonical_SMILES	COc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)cc(c(c2O)O)OC
InChI	1/C17H16O6/c1-21-10-5-3-9(4-6-10)12-7-11(18)15-13(23-12)8-14(22-2)16(19)17(15)20/h3-6,8,12,19-20H,7H2,1-2H3
InChI_3D	1S/C17H16O6/c1-21-10-5-3-9(4-6-10)12-7-11(18)15-13(23-12)8-14(22-2)16(19)17(15)20/h3-6,8,12,19-20H,7H2,1-2H3/t12-/m0/s1
AuxInfo	1/0/N:16,17,1,2,3,4,14,5,7,9,13,15,8,10,6,12,11,18,21,20,22,23,19/E:(3,4)(5,6)/rA:39cCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;s3d4;s5;d6;d10s11;s6;s13;s7s14;;;d13;s8s15;s11;s12;s9s16;s10s17;s1;s2;s3;s4;s5;s14;s14;s15;s16;s16;s16;s17;s17;s17;s20;s21;/rC:3.179,2.7081,0;4.8077,2.1103,0;3.5253,3.6518,0;5.1541,3.054,0;.868,1.5138,0;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;4.5146,3.8295,0;0,1.0057,0;.868,-.4978,0;;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;4.2184,5.536,0;-1.732,1.0005,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;-.8653,-.5013,0;4.8591,4.7683,0;-.8675,1.5031,0;2.6865,2.6219,0;5.1275,1.726,0;3.2038,4.0347,0;5.6469,3.138,0;.8678,2.0138,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;3.8345,5.2157,0;4.6023,5.8564,0;3.898,5.9199,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;1.3004,-1.748,0;-.8646,-1.0013,0;
Duplicates	ChEBI192817
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192817.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192817.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192817.sdf