CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193113_s0 (106533)

Formula C₁₆H₁₄O₇

MW 318.28

InChIKey KQNGHARGJDXHKF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.07

logP 1.4893

PSA 116.45

MR 79.2243

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -232.76565

PM7_Total_Energy_ev -4220.4456

PM7_Electronic_Energy_ev -28806.47336

PM7_Dipole_Debye 0.82904

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.875

PM7_LUMO_Energy_ev -0.857

PM7_COSMO_Area_square_ang 311.43

PM7_COSMO_Volue_cubic_ang 340.92

PM7_Electron_Affinity_ev 0.857

PM7_Ionization_Energy_ev 8.875

PM7_Energy_Gap_ev 8.018

PM7_Global_Hardness_ev 4.009

PM7_Global_Softness_ev 0.24943876278373658

PM7_Chemical_Potential_ev -4.866

PM7_Electronigativity_ev 4.866

PM7_Back_Donation_Energy_ev -1.00225

PM7_Electrophilicity_ev 2.9531000249438764

OPENEYE_Name (2~{S},3~{R})-3,5,7-trihydroxy-2-(3-hydroxy-4-methoxy-phenyl)chroman-4-one

SMILES c1cc(c(cc1C2C(C(=O)c3c(cc(cc3O)O)O2)O)O)OC

Canonical_SMILES COc1ccc(cc1O)[C@@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1O)O

InChI 1/C16H14O7/c1-22-11-3-2-7(4-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,15-19,21H,1H3

InChI_3D 1S/C16H14O7/c1-22-11-3-2-7(4-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,15-19,21H,1H3/t15-,16-/m0/s1

AuxInfo 1/0/N:16,1,2,3,5,4,7,11,10,12,9,8,6,13,15,14,20,19,21,17,22,23,18/rA:37cCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d4s6;s2;s3d9;s4d5;s5d6;s6;s7;s13s14;;d13;s8s14;s10;s11;s12;s15;s9s16;s1;s2;s3;s4;s5;s14;s15;s16;s16;s16;s19;s20;s21;s22;/rC:3.1823,2.7109,0;3.5228,3.6512,0;4.8121,2.1155,0;.868,1.5138,0;;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;4.5129,3.8245,0;5.1626,3.0576,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;4.2092,5.5297,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.1476,3.23,0;-.8675,1.5031,0;.8675,-1.4978,0;5.2002,.2965,0;4.8533,4.7648,0;2.6898,2.6247,0;3.2013,4.0341,0;5.1319,1.7311,0;.8678,2.0138,0;-.4327,-.2506,0;3.9696,.9156,0;3.6456,-.474,0;3.8267,5.2077,0;4.5917,5.8518,0;3.8872,5.9122,0;6.3192,3.6996,0;-1.2998,1.2518,0;1.3004,-1.748,0;5.5207,-.0873,0;

Duplicates ChEBI193113_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193113_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193113_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193113_s0.sdf

Formula	C₁₆H₁₄O₇
MW	318.28
InChIKey	KQNGHARGJDXHKF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.07
logP	1.4893
PSA	116.45
MR	79.2243
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-232.76565
PM7_Total_Energy_ev	-4220.4456
PM7_Electronic_Energy_ev	-28806.47336
PM7_Dipole_Debye	0.82904
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.875
PM7_LUMO_Energy_ev	-0.857
PM7_COSMO_Area_square_ang	311.43
PM7_COSMO_Volue_cubic_ang	340.92
PM7_Electron_Affinity_ev	0.857
PM7_Ionization_Energy_ev	8.875
PM7_Energy_Gap_ev	8.018
PM7_Global_Hardness_ev	4.009
PM7_Global_Softness_ev	0.24943876278373658
PM7_Chemical_Potential_ev	-4.866
PM7_Electronigativity_ev	4.866
PM7_Back_Donation_Energy_ev	-1.00225
PM7_Electrophilicity_ev	2.9531000249438764
OPENEYE_Name	(2~{S},3~{R})-3,5,7-trihydroxy-2-(3-hydroxy-4-methoxy-phenyl)chroman-4-one
SMILES	c1cc(c(cc1C2C(C(=O)c3c(cc(cc3O)O)O2)O)O)OC
Canonical_SMILES	COc1ccc(cc1O)[C@@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1O)O
InChI	1/C16H14O7/c1-22-11-3-2-7(4-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,15-19,21H,1H3
InChI_3D	1S/C16H14O7/c1-22-11-3-2-7(4-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,15-19,21H,1H3/t15-,16-/m0/s1
AuxInfo	1/0/N:16,1,2,3,5,4,7,11,10,12,9,8,6,13,15,14,20,19,21,17,22,23,18/rA:37cCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d4s6;s2;s3d9;s4d5;s5d6;s6;s7;s13s14;;d13;s8s14;s10;s11;s12;s15;s9s16;s1;s2;s3;s4;s5;s14;s15;s16;s16;s16;s19;s20;s21;s22;/rC:3.1823,2.7109,0;3.5228,3.6512,0;4.8121,2.1155,0;.868,1.5138,0;;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;4.5129,3.8245,0;5.1626,3.0576,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;4.2092,5.5297,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.1476,3.23,0;-.8675,1.5031,0;.8675,-1.4978,0;5.2002,.2965,0;4.8533,4.7648,0;2.6898,2.6247,0;3.2013,4.0341,0;5.1319,1.7311,0;.8678,2.0138,0;-.4327,-.2506,0;3.9696,.9156,0;3.6456,-.474,0;3.8267,5.2077,0;4.5917,5.8518,0;3.8872,5.9122,0;6.3192,3.6996,0;-1.2998,1.2518,0;1.3004,-1.748,0;5.5207,-.0873,0;
Duplicates	ChEBI193113_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193113_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193113_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193113_s0.sdf