CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193416_s0 (106758)

Formula C₁₇H₁₆O₆

MW 316.31

InChIKey SHZOHJDZQPQBSW-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 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.72

logP 1.5259

PSA 82.06

MR 80.58

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.73514

PM7_Total_Energy_ev -4073.54879

PM7_Electronic_Energy_ev -28374.84528

PM7_Dipole_Debye 1.0885

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.024

PM7_LUMO_Energy_ev -2.083

PM7_COSMO_Area_square_ang 320.17

PM7_COSMO_Volue_cubic_ang 353.54

PM7_Electron_Affinity_ev 2.083

PM7_Ionization_Energy_ev 9.024

PM7_Energy_Gap_ev 6.941

PM7_Global_Hardness_ev 3.4705

PM7_Global_Softness_ev 0.28814291888776833

PM7_Chemical_Potential_ev -5.5535

PM7_Electronigativity_ev 5.5535

PM7_Back_Donation_Energy_ev -0.867625

PM7_Electrophilicity_ev 4.443360070595015

OPENEYE_Name 5-[(3~{R})-7-hydroxychroman-3-yl]-2,3-dimethoxy-1,4-benzoquinone

SMILES c1cc(cc2c1CC(CO2)C3=CC(=O)C(=C(C3=O)OC)OC)O

Canonical_SMILES COC1=C(OC)C(=O)C=C(C1=O)[C@@H]1COc2c(C1)ccc(c2)O

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

InChI_3D 1S/C17H16O6/c1-21-16-13(19)7-12(15(20)17(16)22-2)10-5-9-3-4-11(18)6-14(9)23-8-10/h3-4,6-7,10,18H,5,8H2,1-2H3/t10-/m0/s1

AuxInfo 1/0/N:16,17,1,2,13,3,7,14,4,15,6,8,11,5,12,9,10,21,18,19,22,23,20/rA:39cCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;d7;;d9;s7s9;s8s10;s4;;s8s13s14;;;d11;d12;s5s14;s6;s9s16;s10s17;s1;s2;s3;s7;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s21;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;4.8044,1.1127,0;4.4613,.1679,0;6.4352,.5205,0;6.0921,-.4243,0;5.7896,1.2842,0;5.1034,-.6054,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;7.7596,1.6367,0;7.7219,-1.0107,0;6.1309,2.2242,0;4.7621,-1.5454,0;2.6052,1.5109,0;-.8675,1.5031,0;7.4196,.6963,0;6.7377,-1.188,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;4.4833,1.496,0;2.9228,-.8872,0;2.2803,-.8855,0;3.6497,1.4728,0;3.9696,.9156,0;3.6456,-.474,0;7.2894,1.8067,0;8.2298,1.4668,0;7.9296,2.107,0;7.6332,-.5186,0;7.8105,-1.5028,0;8.2139,-.9221,0;-1.2998,1.2518,0;

Duplicates ChEBI193416_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193416_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193416_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193416_s0.sdf

Formula	C₁₇H₁₆O₆
MW	316.31
InChIKey	SHZOHJDZQPQBSW-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	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.72
logP	1.5259
PSA	82.06
MR	80.58
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.73514
PM7_Total_Energy_ev	-4073.54879
PM7_Electronic_Energy_ev	-28374.84528
PM7_Dipole_Debye	1.0885
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.024
PM7_LUMO_Energy_ev	-2.083
PM7_COSMO_Area_square_ang	320.17
PM7_COSMO_Volue_cubic_ang	353.54
PM7_Electron_Affinity_ev	2.083
PM7_Ionization_Energy_ev	9.024
PM7_Energy_Gap_ev	6.941
PM7_Global_Hardness_ev	3.4705
PM7_Global_Softness_ev	0.28814291888776833
PM7_Chemical_Potential_ev	-5.5535
PM7_Electronigativity_ev	5.5535
PM7_Back_Donation_Energy_ev	-0.867625
PM7_Electrophilicity_ev	4.443360070595015
OPENEYE_Name	5-[(3~{R})-7-hydroxychroman-3-yl]-2,3-dimethoxy-1,4-benzoquinone
SMILES	c1cc(cc2c1CC(CO2)C3=CC(=O)C(=C(C3=O)OC)OC)O
Canonical_SMILES	COC1=C(OC)C(=O)C=C(C1=O)[C@@H]1COc2c(C1)ccc(c2)O
InChI	1/C17H16O6/c1-21-16-13(19)7-12(15(20)17(16)22-2)10-5-9-3-4-11(18)6-14(9)23-8-10/h3-4,6-7,10,18H,5,8H2,1-2H3
InChI_3D	1S/C17H16O6/c1-21-16-13(19)7-12(15(20)17(16)22-2)10-5-9-3-4-11(18)6-14(9)23-8-10/h3-4,6-7,10,18H,5,8H2,1-2H3/t10-/m0/s1
AuxInfo	1/0/N:16,17,1,2,13,3,7,14,4,15,6,8,11,5,12,9,10,21,18,19,22,23,20/rA:39cCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;d7;;d9;s7s9;s8s10;s4;;s8s13s14;;;d11;d12;s5s14;s6;s9s16;s10s17;s1;s2;s3;s7;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s21;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;4.8044,1.1127,0;4.4613,.1679,0;6.4352,.5205,0;6.0921,-.4243,0;5.7896,1.2842,0;5.1034,-.6054,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;7.7596,1.6367,0;7.7219,-1.0107,0;6.1309,2.2242,0;4.7621,-1.5454,0;2.6052,1.5109,0;-.8675,1.5031,0;7.4196,.6963,0;6.7377,-1.188,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;4.4833,1.496,0;2.9228,-.8872,0;2.2803,-.8855,0;3.6497,1.4728,0;3.9696,.9156,0;3.6456,-.474,0;7.2894,1.8067,0;8.2298,1.4668,0;7.9296,2.107,0;7.6332,-.5186,0;7.8105,-1.5028,0;8.2139,-.9221,0;-1.2998,1.2518,0;
Duplicates	ChEBI193416_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193416_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193416_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193416_s0.sdf