CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48209 (13906)

Formula C₁₇H₁₄O₆

MW 314.29

InChIKey WWSYXEZEXMQWHT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 5

Number_Bonds 41

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.77

logP 2.1529

PSA 74.97

MR 79.9515

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.96257

PM7_Total_Energy_ev -4047.66196

PM7_Electronic_Energy_ev -29200.80001

PM7_Dipole_Debye 7.57765

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.514

PM7_LUMO_Energy_ev -1.224

PM7_COSMO_Area_square_ang 296.58

PM7_COSMO_Volue_cubic_ang 334.02

PM7_Electron_Affinity_ev 1.224

PM7_Ionization_Energy_ev 9.514

PM7_Energy_Gap_ev 8.29

PM7_Global_Hardness_ev 4.145

PM7_Global_Softness_ev 0.24125452352231605

PM7_Chemical_Potential_ev -5.369

PM7_Electronigativity_ev 5.369

PM7_Back_Donation_Energy_ev -1.03625

PM7_Electrophilicity_ev 3.4772208685162846

OPENEYE_Name (3~{S},7~{R})-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.0^{2,9}.0^{3,7}.0^{13,17}]nonadeca-1,9,11,13(17)-tetraene-16,18-dione

SMILES c1c2c(c3c(c1OC)c4c(c(=O)o3)C(=O)CC4)C5CCOC5O2

Canonical_SMILES COc1cc2O[C@@H]3[C@H](c2c2c1c1CCC(=O)c1c(=O)o2)CCO3

InChI 1/C17H14O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h6,8,17H,2-5H2,1H3

InChI_3D 1S/C17H14O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h6,8,17H,2-5H2,1H3/t8-,17+/m0/s1

AuxInfo 1/0/N:17,11,12,13,14,1,7,15,9,6,4,8,2,3,5,10,16,18,19,23,22,21,20/rA:37cCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:;;d1s3;s2d3;s1d2;s2;d7;s8;s8;s7;s9s11;;s13;s3s13;s15;;d9;d10;s5s10;s4s16;s14s16;s6s17;s1;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;/rC:;1.5,-.866,0;0,-1.7321,0;-.5,-.866,0;1,-1.7321,0;1,0,0;2.5,-.866,0;3,-1.7321,0;3.9781,-1.5241,0;2.5,-2.5981,0;3.1691,-.1229,0;4.0827,-.5296,0;-.7737,-3.4697,0;-1.7518,-3.6776,0;-.6691,-2.4752,0;-1.5827,-2.0685,0;1,1.7321,0;4.7213,-2.1933,0;3,-3.4641,0;1.5,-2.5981,0;-1.4781,-1.0739,0;-2.2518,-2.8116,0;1.5,.866,0;-.25,.433,0;2.7646,.171,0;3.4191,.3101,0;4.2372,-.0541,0;4.5717,-.6336,0;-.2737,-3.4697,0;-.7214,-3.967,0;-1.5973,-4.1532,0;-2.2086,-3.881,0;-.2124,-2.6786,0;-2.0394,-1.8651,0;.567,1.4821,0;1.433,1.9821,0;.75,2.1651,0;

Duplicates ChEBI48209;ChEBI181914_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48209.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48209.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48209.sdf

Formula	C₁₇H₁₄O₆
MW	314.29
InChIKey	WWSYXEZEXMQWHT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	5
Number_Bonds	41
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.77
logP	2.1529
PSA	74.97
MR	79.9515
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.96257
PM7_Total_Energy_ev	-4047.66196
PM7_Electronic_Energy_ev	-29200.80001
PM7_Dipole_Debye	7.57765
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.514
PM7_LUMO_Energy_ev	-1.224
PM7_COSMO_Area_square_ang	296.58
PM7_COSMO_Volue_cubic_ang	334.02
PM7_Electron_Affinity_ev	1.224
PM7_Ionization_Energy_ev	9.514
PM7_Energy_Gap_ev	8.29
PM7_Global_Hardness_ev	4.145
PM7_Global_Softness_ev	0.24125452352231605
PM7_Chemical_Potential_ev	-5.369
PM7_Electronigativity_ev	5.369
PM7_Back_Donation_Energy_ev	-1.03625
PM7_Electrophilicity_ev	3.4772208685162846
OPENEYE_Name	(3~{S},7~{R})-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.0^{2,9}.0^{3,7}.0^{13,17}]nonadeca-1,9,11,13(17)-tetraene-16,18-dione
SMILES	c1c2c(c3c(c1OC)c4c(c(=O)o3)C(=O)CC4)C5CCOC5O2
Canonical_SMILES	COc1cc2O[C@@H]3[C@H](c2c2c1c1CCC(=O)c1c(=O)o2)CCO3
InChI	1/C17H14O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h6,8,17H,2-5H2,1H3
InChI_3D	1S/C17H14O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h6,8,17H,2-5H2,1H3/t8-,17+/m0/s1
AuxInfo	1/0/N:17,11,12,13,14,1,7,15,9,6,4,8,2,3,5,10,16,18,19,23,22,21,20/rA:37cCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:;;d1s3;s2d3;s1d2;s2;d7;s8;s8;s7;s9s11;;s13;s3s13;s15;;d9;d10;s5s10;s4s16;s14s16;s6s17;s1;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;/rC:;1.5,-.866,0;0,-1.7321,0;-.5,-.866,0;1,-1.7321,0;1,0,0;2.5,-.866,0;3,-1.7321,0;3.9781,-1.5241,0;2.5,-2.5981,0;3.1691,-.1229,0;4.0827,-.5296,0;-.7737,-3.4697,0;-1.7518,-3.6776,0;-.6691,-2.4752,0;-1.5827,-2.0685,0;1,1.7321,0;4.7213,-2.1933,0;3,-3.4641,0;1.5,-2.5981,0;-1.4781,-1.0739,0;-2.2518,-2.8116,0;1.5,.866,0;-.25,.433,0;2.7646,.171,0;3.4191,.3101,0;4.2372,-.0541,0;4.5717,-.6336,0;-.2737,-3.4697,0;-.7214,-3.967,0;-1.5973,-4.1532,0;-2.2086,-3.881,0;-.2124,-2.6786,0;-2.0394,-1.8651,0;.567,1.4821,0;1.433,1.9821,0;.75,2.1651,0;
Duplicates	ChEBI48209;ChEBI181914_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48209.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48209.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48209.sdf