CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182045 (97340)

Formula C₁₆H₁₄O₆

MW 302.28

InChIKey NJUWLUPGDQOJCR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.88

logP 2.5185

PSA 96.22

MR 78.0625

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.62952

PM7_Total_Energy_ev -3925.31005

PM7_Electronic_Energy_ev -26934.37181

PM7_Dipole_Debye 2.2368

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.639

PM7_LUMO_Energy_ev -0.707

PM7_COSMO_Area_square_ang 299.43

PM7_COSMO_Volue_cubic_ang 329.74

PM7_Electron_Affinity_ev 0.707

PM7_Ionization_Energy_ev 8.639

PM7_Energy_Gap_ev 7.932

PM7_Global_Hardness_ev 3.966

PM7_Global_Softness_ev 0.2521432173474534

PM7_Chemical_Potential_ev -4.673

PM7_Electronigativity_ev 4.673

PM7_Back_Donation_Energy_ev -0.9915

PM7_Electrophilicity_ev 2.7530167675239534

OPENEYE_Name (2~{R})-5,8-dihydroxy-2-(2-hydroxyphenyl)-7-methoxy-chroman-4-one

SMILES c1ccc(c(c1)C2CC(=O)c3c(c(c(cc3O)OC)O)O2)O

Canonical_SMILES COc1cc(O)c2c(c1O)O[C@H](CC2=O)c1ccccc1O

InChI 1/C16H14O6/c1-21-13-7-11(19)14-10(18)6-12(22-16(14)15(13)20)8-4-2-3-5-9(8)17/h2-5,7,12,17,19-20H,6H2,1H3

InChI_3D 1S/C16H14O6/c1-21-13-7-11(19)14-10(18)6-12(22-16(14)15(13)20)8-4-2-3-5-9(8)17/h2-5,7,12,17,19-20H,6H2,1H3/t12-/m1/s1

AuxInfo 1/0/N:16,1,2,3,4,14,5,7,9,13,10,15,11,6,12,8,19,17,20,21,22,18/rA:36cCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d6;d4s7;d5s6;s5;s8d11;s6;s13;s7s14;;d13;s8s15;s9;s10;s12;s11s16;s1;s2;s3;s4;s5;s14;s14;s15;s16;s16;s16;s19;s20;s21;/rC:3.5201,3.6508,0;4.5044,3.8276,0;3.1756,2.712,0;5.1507,3.0578,0;;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;4.8128,2.1111,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-2.3827,1.3736,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.4558,1.3453,0;.8675,-1.4978,0;.8676,2.5138,0;-1.5182,1.8762,0;3.1986,4.0338,0;4.6746,4.2978,0;2.6831,2.6258,0;5.6428,3.1462,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-2.634,1.8058,0;-2.1314,.9413,0;-2.8149,1.1223,0;5.9482,1.4322,0;1.3004,-1.748,0;.4345,2.7636,0;

Duplicates ChEBI182045

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182045.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182045.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182045.sdf

Formula	C₁₆H₁₄O₆
MW	302.28
InChIKey	NJUWLUPGDQOJCR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.88
logP	2.5185
PSA	96.22
MR	78.0625
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.62952
PM7_Total_Energy_ev	-3925.31005
PM7_Electronic_Energy_ev	-26934.37181
PM7_Dipole_Debye	2.2368
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.639
PM7_LUMO_Energy_ev	-0.707
PM7_COSMO_Area_square_ang	299.43
PM7_COSMO_Volue_cubic_ang	329.74
PM7_Electron_Affinity_ev	0.707
PM7_Ionization_Energy_ev	8.639
PM7_Energy_Gap_ev	7.932
PM7_Global_Hardness_ev	3.966
PM7_Global_Softness_ev	0.2521432173474534
PM7_Chemical_Potential_ev	-4.673
PM7_Electronigativity_ev	4.673
PM7_Back_Donation_Energy_ev	-0.9915
PM7_Electrophilicity_ev	2.7530167675239534
OPENEYE_Name	(2~{R})-5,8-dihydroxy-2-(2-hydroxyphenyl)-7-methoxy-chroman-4-one
SMILES	c1ccc(c(c1)C2CC(=O)c3c(c(c(cc3O)OC)O)O2)O
Canonical_SMILES	COc1cc(O)c2c(c1O)O[C@H](CC2=O)c1ccccc1O
InChI	1/C16H14O6/c1-21-13-7-11(19)14-10(18)6-12(22-16(14)15(13)20)8-4-2-3-5-9(8)17/h2-5,7,12,17,19-20H,6H2,1H3
InChI_3D	1S/C16H14O6/c1-21-13-7-11(19)14-10(18)6-12(22-16(14)15(13)20)8-4-2-3-5-9(8)17/h2-5,7,12,17,19-20H,6H2,1H3/t12-/m1/s1
AuxInfo	1/0/N:16,1,2,3,4,14,5,7,9,13,10,15,11,6,12,8,19,17,20,21,22,18/rA:36cCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d6;d4s7;d5s6;s5;s8d11;s6;s13;s7s14;;d13;s8s15;s9;s10;s12;s11s16;s1;s2;s3;s4;s5;s14;s14;s15;s16;s16;s16;s19;s20;s21;/rC:3.5201,3.6508,0;4.5044,3.8276,0;3.1756,2.712,0;5.1507,3.0578,0;;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;4.8128,2.1111,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-2.3827,1.3736,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.4558,1.3453,0;.8675,-1.4978,0;.8676,2.5138,0;-1.5182,1.8762,0;3.1986,4.0338,0;4.6746,4.2978,0;2.6831,2.6258,0;5.6428,3.1462,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-2.634,1.8058,0;-2.1314,.9413,0;-2.8149,1.1223,0;5.9482,1.4322,0;1.3004,-1.748,0;.4345,2.7636,0;
Duplicates	ChEBI182045
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182045.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182045.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182045.sdf