CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9416 (4278)

Formula C₁₇H₁₄O₈

MW 346.29

InChIKey NPWRSXJQDKRXOR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.11

logP 1.7571

PSA 133.52

MR 84.4925

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -285.82071

PM7_Total_Energy_ev -4639.28403

PM7_Electronic_Energy_ev -33247.24845

PM7_Dipole_Debye 4.51332

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.206

PM7_LUMO_Energy_ev -0.859

PM7_COSMO_Area_square_ang 329.28

PM7_COSMO_Volue_cubic_ang 365.45

PM7_Electron_Affinity_ev 0.859

PM7_Ionization_Energy_ev 9.206

PM7_Energy_Gap_ev 8.347

PM7_Global_Hardness_ev 4.1735

PM7_Global_Softness_ev 0.23960704444710673

PM7_Chemical_Potential_ev -5.0325

PM7_Electronigativity_ev 5.0325

PM7_Back_Donation_Energy_ev -1.043375

PM7_Electrophilicity_ev 3.0341507427818377

OPENEYE_Name [(2~{R},3~{R})-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-chroman-3-yl] acetate

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

Canonical_SMILES CC(=O)O[C@@H]1[C@H](Oc2c(C1=O)c(O)cc(c2)O)c1ccc(c(c1)O)O

InChI 1/C17H14O8/c1-7(18)24-17-15(23)14-12(22)5-9(19)6-13(14)25-16(17)8-2-3-10(20)11(21)4-8/h2-6,16-17,19-22H,1H3

InChI_3D 1S/C17H14O8/c1-7(18)24-17-15(23)14-12(22)5-9(19)6-13(14)25-16(17)8-2-3-10(20)11(21)4-8/h2-6,16-17,19-22H,1H3/t16-,17+/m1/s1

AuxInfo 1/0/N:17,1,2,3,5,4,14,7,11,9,10,12,8,6,13,15,16,19,23,21,22,24,18,25,20/rA:39cCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d4s6;s2;s3d9;s4d5;s5d6;s6;;s7;s13s15;s14;d13;d14;s8s15;s9;s10;s11;s12;s14s16;s1;s2;s3;s4;s5;s15;s16;s17;s17;s17;s21;s22;s23;s24;/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;5.8413,-.471,0;3.4774,1.0034,0;3.4761,-.0036,0;5.4972,-1.4099,0;2.5998,-1.5032,0;6.8265,-.2995,0;2.6052,1.5109,0;4.8533,4.7648,0;6.1476,3.23,0;-.8675,1.5031,0;.8675,-1.4978,0;5.2002,.2965,0;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;5.9666,-1.582,0;5.0277,-1.2379,0;5.3251,-1.8794,0;4.5313,5.1473,0;6.3192,3.6996,0;-1.2998,1.2518,0;1.3004,-1.748,0;

Duplicates ChEBI9416

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9416.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9416.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9416.sdf

Formula	C₁₇H₁₄O₈
MW	346.29
InChIKey	NPWRSXJQDKRXOR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.11
logP	1.7571
PSA	133.52
MR	84.4925
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-285.82071
PM7_Total_Energy_ev	-4639.28403
PM7_Electronic_Energy_ev	-33247.24845
PM7_Dipole_Debye	4.51332
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.206
PM7_LUMO_Energy_ev	-0.859
PM7_COSMO_Area_square_ang	329.28
PM7_COSMO_Volue_cubic_ang	365.45
PM7_Electron_Affinity_ev	0.859
PM7_Ionization_Energy_ev	9.206
PM7_Energy_Gap_ev	8.347
PM7_Global_Hardness_ev	4.1735
PM7_Global_Softness_ev	0.23960704444710673
PM7_Chemical_Potential_ev	-5.0325
PM7_Electronigativity_ev	5.0325
PM7_Back_Donation_Energy_ev	-1.043375
PM7_Electrophilicity_ev	3.0341507427818377
OPENEYE_Name	[(2~{R},3~{R})-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-chroman-3-yl] acetate
SMILES	c1cc(c(cc1C2C(C(=O)c3c(cc(cc3O)O)O2)OC(=O)C)O)O
Canonical_SMILES	CC(=O)O[C@@H]1[C@H](Oc2c(C1=O)c(O)cc(c2)O)c1ccc(c(c1)O)O
InChI	1/C17H14O8/c1-7(18)24-17-15(23)14-12(22)5-9(19)6-13(14)25-16(17)8-2-3-10(20)11(21)4-8/h2-6,16-17,19-22H,1H3
InChI_3D	1S/C17H14O8/c1-7(18)24-17-15(23)14-12(22)5-9(19)6-13(14)25-16(17)8-2-3-10(20)11(21)4-8/h2-6,16-17,19-22H,1H3/t16-,17+/m1/s1
AuxInfo	1/0/N:17,1,2,3,5,4,14,7,11,9,10,12,8,6,13,15,16,19,23,21,22,24,18,25,20/rA:39cCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d4s6;s2;s3d9;s4d5;s5d6;s6;;s7;s13s15;s14;d13;d14;s8s15;s9;s10;s11;s12;s14s16;s1;s2;s3;s4;s5;s15;s16;s17;s17;s17;s21;s22;s23;s24;/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;5.8413,-.471,0;3.4774,1.0034,0;3.4761,-.0036,0;5.4972,-1.4099,0;2.5998,-1.5032,0;6.8265,-.2995,0;2.6052,1.5109,0;4.8533,4.7648,0;6.1476,3.23,0;-.8675,1.5031,0;.8675,-1.4978,0;5.2002,.2965,0;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;5.9666,-1.582,0;5.0277,-1.2379,0;5.3251,-1.8794,0;4.5313,5.1473,0;6.3192,3.6996,0;-1.2998,1.2518,0;1.3004,-1.748,0;
Duplicates	ChEBI9416
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9416.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9416.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9416.sdf