CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182044 (97339)

Formula C₁₆H₁₄O₈

MW 334.28

InChIKey NZRLODDQFPZTPM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 8

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP -1.18

logP 1.2003

PSA 147.68

MR 81.7443

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -288.82282

PM7_Total_Energy_ev -4516.33144

PM7_Electronic_Energy_ev -31321.77596

PM7_Dipole_Debye 2.99294

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.063

PM7_LUMO_Energy_ev -1.022

PM7_COSMO_Area_square_ang 315.51

PM7_COSMO_Volue_cubic_ang 348.3

PM7_Electron_Affinity_ev 1.022

PM7_Ionization_Energy_ev 9.063

PM7_Energy_Gap_ev 8.041

PM7_Global_Hardness_ev 4.0205

PM7_Global_Softness_ev 0.24872528292500934

PM7_Chemical_Potential_ev -5.0425

PM7_Electronigativity_ev 5.0425

PM7_Back_Donation_Energy_ev -1.005125

PM7_Electrophilicity_ev 3.162144789205323

OPENEYE_Name (2~{S},3~{S})-3,5,7-trihydroxy-6-methyl-2-(3,4,5-trihydroxyphenyl)chroman-4-one

SMILES c1c(cc(c(c1O)O)O)C2C(C(=O)c3c(cc(c(c3O)C)O)O2)O

Canonical_SMILES O[C@H]1[C@@H](Oc2c(C1=O)c(O)c(c(c2)O)C)c1cc(O)c(c(c1)O)O

InChI 1/C16H14O8/c1-5-7(17)4-10-11(12(5)20)14(22)15(23)16(24-10)6-2-8(18)13(21)9(19)3-6/h2-4,15-21,23H,1H3

InChI_3D 1S/C16H14O8/c1-5-7(17)4-10-11(12(5)20)14(22)15(23)16(24-10)6-2-8(18)13(21)9(19)3-6/h2-4,15-21,23H,1H3/t15-,16+/m1/s1

AuxInfo 1/0/N:16,1,2,3,6,5,10,8,9,7,4,11,12,13,15,14,21,19,20,22,23,17,24,18/E:(2,3)(8,9)(18,19)/rA:38cCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHH/rB:;;;d1s2;;d3s4;s1;d2;s3d6;d4s6;d8s9;s4;s5;s13s14;s6;d13;s7s14;s8;s9;s10;s11;s12;s15;s1;s2;s3;s14;s15;s16;s16;s16;s19;s20;s21;s22;s23;s24;/rC:3.179,2.7081,0;4.8077,2.1103,0;.868,1.5138,0;1.736,-.0012,0;3.8219,1.9422,0;;1.7374,1.0057,0;3.5253,3.6518,0;5.1541,3.054,0;0,1.0057,0;.868,-.4978,0;4.5146,3.8295,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;-.8653,-.5013,0;2.5998,-1.5032,0;2.6052,1.5109,0;2.8823,4.4176,0;6.1398,3.2221,0;-.8675,1.5031,0;.8675,-1.4978,0;4.8591,4.7683,0;5.2002,.2965,0;2.6865,2.6219,0;5.1275,1.726,0;.8678,2.0138,0;3.9696,.9156,0;3.6456,-.474,0;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;2.3899,4.3307,0;6.3135,3.691,0;-1.2998,1.2518,0;1.3004,-1.748,0;4.5388,5.1521,0;5.5207,-.0873,0;

Duplicates ChEBI182044

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182044.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182044.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182044.sdf

Formula	C₁₆H₁₄O₈
MW	334.28
InChIKey	NZRLODDQFPZTPM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	8
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	-1.18
logP	1.2003
PSA	147.68
MR	81.7443
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-288.82282
PM7_Total_Energy_ev	-4516.33144
PM7_Electronic_Energy_ev	-31321.77596
PM7_Dipole_Debye	2.99294
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.063
PM7_LUMO_Energy_ev	-1.022
PM7_COSMO_Area_square_ang	315.51
PM7_COSMO_Volue_cubic_ang	348.3
PM7_Electron_Affinity_ev	1.022
PM7_Ionization_Energy_ev	9.063
PM7_Energy_Gap_ev	8.041
PM7_Global_Hardness_ev	4.0205
PM7_Global_Softness_ev	0.24872528292500934
PM7_Chemical_Potential_ev	-5.0425
PM7_Electronigativity_ev	5.0425
PM7_Back_Donation_Energy_ev	-1.005125
PM7_Electrophilicity_ev	3.162144789205323
OPENEYE_Name	(2~{S},3~{S})-3,5,7-trihydroxy-6-methyl-2-(3,4,5-trihydroxyphenyl)chroman-4-one
SMILES	c1c(cc(c(c1O)O)O)C2C(C(=O)c3c(cc(c(c3O)C)O)O2)O
Canonical_SMILES	O[C@H]1[C@@H](Oc2c(C1=O)c(O)c(c(c2)O)C)c1cc(O)c(c(c1)O)O
InChI	1/C16H14O8/c1-5-7(17)4-10-11(12(5)20)14(22)15(23)16(24-10)6-2-8(18)13(21)9(19)3-6/h2-4,15-21,23H,1H3
InChI_3D	1S/C16H14O8/c1-5-7(17)4-10-11(12(5)20)14(22)15(23)16(24-10)6-2-8(18)13(21)9(19)3-6/h2-4,15-21,23H,1H3/t15-,16+/m1/s1
AuxInfo	1/0/N:16,1,2,3,6,5,10,8,9,7,4,11,12,13,15,14,21,19,20,22,23,17,24,18/E:(2,3)(8,9)(18,19)/rA:38cCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHH/rB:;;;d1s2;;d3s4;s1;d2;s3d6;d4s6;d8s9;s4;s5;s13s14;s6;d13;s7s14;s8;s9;s10;s11;s12;s15;s1;s2;s3;s14;s15;s16;s16;s16;s19;s20;s21;s22;s23;s24;/rC:3.179,2.7081,0;4.8077,2.1103,0;.868,1.5138,0;1.736,-.0012,0;3.8219,1.9422,0;;1.7374,1.0057,0;3.5253,3.6518,0;5.1541,3.054,0;0,1.0057,0;.868,-.4978,0;4.5146,3.8295,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;-.8653,-.5013,0;2.5998,-1.5032,0;2.6052,1.5109,0;2.8823,4.4176,0;6.1398,3.2221,0;-.8675,1.5031,0;.8675,-1.4978,0;4.8591,4.7683,0;5.2002,.2965,0;2.6865,2.6219,0;5.1275,1.726,0;.8678,2.0138,0;3.9696,.9156,0;3.6456,-.474,0;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;2.3899,4.3307,0;6.3135,3.691,0;-1.2998,1.2518,0;1.3004,-1.748,0;4.5388,5.1521,0;5.5207,-.0873,0;
Duplicates	ChEBI182044
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182044.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182044.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182044.sdf