CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186186 (100734)

Formula C₁₇H₁₆O₆

MW 316.31

InChIKey BCRMQBPKTAFKBY-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 0.9

logP 1.5604

PSA 82.06

MR 81.18

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.64188

PM7_Total_Energy_ev -4073.49978

PM7_Electronic_Energy_ev -28260.94153

PM7_Dipole_Debye 3.39806

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.07

PM7_LUMO_Energy_ev -2.082

PM7_COSMO_Area_square_ang 319.54

PM7_COSMO_Volue_cubic_ang 356.01

PM7_Electron_Affinity_ev 2.082

PM7_Ionization_Energy_ev 9.07

PM7_Energy_Gap_ev 6.988

PM7_Global_Hardness_ev 3.494

PM7_Global_Softness_ev 0.28620492272467085

PM7_Chemical_Potential_ev -5.576

PM7_Electronigativity_ev 5.576

PM7_Back_Donation_Energy_ev -0.8735

PM7_Electrophilicity_ev 4.449309673726388

OPENEYE_Name 2-[(3~{R})-7-hydroxy-8-methoxy-chroman-3-yl]-5-methoxy-1,4-benzoquinone

SMILES c1cc(c(c2c1CC(CO2)C3=CC(=O)C(=CC3=O)OC)OC)O

Canonical_SMILES COC1=CC(=O)C(=CC1=O)[C@@H]1COc2c(C1)ccc(c2OC)O

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

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

AuxInfo 1/0/N:17,16,1,2,13,7,8,14,3,15,9,5,12,11,10,4,6,21,19,18,23,22,20/rA:39cCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;;;d7;d8;s7s10;s8s9;s3;;s9s13s14;;;d11;d12;s4s14;s5;s6s16;s10s17;s1;s2;s7;s8;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s21;/rC:.868,-.4978,0;;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,1.5138,0;5.5433,1.2413,0;6.831,-.2957,0;5.2002,.2965,0;7.1741,.6491,0;6.5285,1.4128,0;5.8423,-.4768,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;.0014,3.0135,0;8.803,.0603,0;6.8698,2.3528,0;5.501,-1.4168,0;2.6052,1.5109,0;-.8675,1.5031,0;.8676,2.5138,0;8.1585,.8249,0;.8677,-.9978,0;-.4327,-.2506,0;5.2222,1.6246,0;7.1538,-.6776,0;2.9228,-.8872,0;2.2803,-.8855,0;3.6497,1.4728,0;3.9696,.9156,0;3.6456,-.474,0;.2513,3.4466,0;-.2484,2.5804,0;-.4317,3.2633,0;8.4207,-.262,0;9.1853,.3825,0;9.1252,-.3221,0;-1.2998,1.2518,0;

Duplicates ChEBI186186

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186186.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186186.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186186.sdf

Formula	C₁₇H₁₆O₆
MW	316.31
InChIKey	BCRMQBPKTAFKBY-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	0.9
logP	1.5604
PSA	82.06
MR	81.18
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.64188
PM7_Total_Energy_ev	-4073.49978
PM7_Electronic_Energy_ev	-28260.94153
PM7_Dipole_Debye	3.39806
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.07
PM7_LUMO_Energy_ev	-2.082
PM7_COSMO_Area_square_ang	319.54
PM7_COSMO_Volue_cubic_ang	356.01
PM7_Electron_Affinity_ev	2.082
PM7_Ionization_Energy_ev	9.07
PM7_Energy_Gap_ev	6.988
PM7_Global_Hardness_ev	3.494
PM7_Global_Softness_ev	0.28620492272467085
PM7_Chemical_Potential_ev	-5.576
PM7_Electronigativity_ev	5.576
PM7_Back_Donation_Energy_ev	-0.8735
PM7_Electrophilicity_ev	4.449309673726388
OPENEYE_Name	2-[(3~{R})-7-hydroxy-8-methoxy-chroman-3-yl]-5-methoxy-1,4-benzoquinone
SMILES	c1cc(c(c2c1CC(CO2)C3=CC(=O)C(=CC3=O)OC)OC)O
Canonical_SMILES	COC1=CC(=O)C(=CC1=O)[C@@H]1COc2c(C1)ccc(c2OC)O
InChI	1/C17H16O6/c1-21-15-7-13(19)11(6-14(15)20)10-5-9-3-4-12(18)17(22-2)16(9)23-8-10/h3-4,6-7,10,18H,5,8H2,1-2H3
InChI_3D	1S/C17H16O6/c1-21-15-7-13(19)11(6-14(15)20)10-5-9-3-4-12(18)17(22-2)16(9)23-8-10/h3-4,6-7,10,18H,5,8H2,1-2H3/t10-/m0/s1
AuxInfo	1/0/N:17,16,1,2,13,7,8,14,3,15,9,5,12,11,10,4,6,21,19,18,23,22,20/rA:39cCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;;;d7;d8;s7s10;s8s9;s3;;s9s13s14;;;d11;d12;s4s14;s5;s6s16;s10s17;s1;s2;s7;s8;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s21;/rC:.868,-.4978,0;;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,1.5138,0;5.5433,1.2413,0;6.831,-.2957,0;5.2002,.2965,0;7.1741,.6491,0;6.5285,1.4128,0;5.8423,-.4768,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;.0014,3.0135,0;8.803,.0603,0;6.8698,2.3528,0;5.501,-1.4168,0;2.6052,1.5109,0;-.8675,1.5031,0;.8676,2.5138,0;8.1585,.8249,0;.8677,-.9978,0;-.4327,-.2506,0;5.2222,1.6246,0;7.1538,-.6776,0;2.9228,-.8872,0;2.2803,-.8855,0;3.6497,1.4728,0;3.9696,.9156,0;3.6456,-.474,0;.2513,3.4466,0;-.2484,2.5804,0;-.4317,3.2633,0;8.4207,-.262,0;9.1853,.3825,0;9.1252,-.3221,0;-1.2998,1.2518,0;
Duplicates	ChEBI186186
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186186.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186186.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186186.sdf