CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185409_s0 (100040)

Formula C₁₈H₁₄O₇

MW 342.3

InChIKey WRUJLZVXYZPNCL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.08

logP 2.2012

PSA 98.36

MR 87.5958

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -220.02246

PM7_Total_Energy_ev -4466.00382

PM7_Electronic_Energy_ev -33230.85822

PM7_Dipole_Debye 2.33204

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.423

PM7_LUMO_Energy_ev -1.076

PM7_COSMO_Area_square_ang 314.54

PM7_COSMO_Volue_cubic_ang 356.61

PM7_Electron_Affinity_ev 1.076

PM7_Ionization_Energy_ev 9.423

PM7_Energy_Gap_ev 8.347

PM7_Global_Hardness_ev 4.1735

PM7_Global_Softness_ev 0.23960704444710673

PM7_Chemical_Potential_ev -5.2495

PM7_Electronigativity_ev 5.2495

PM7_Back_Donation_Energy_ev -1.043375

PM7_Electrophilicity_ev 3.3014556427458968

OPENEYE_Name (3~{R},5~{R},7~{R})-5,15-dihydroxy-11-methoxy-6,8,20-trioxapentacyclo[10.8.0.0^{2,9}.0^{3,7}.0^{14,19}]icosa-1,9,11,14(19),15,17-hexaen-13-one

SMILES c1cc2c(c(c1)O)c(=O)c3c(o2)c4c(cc3OC)OC5C4CC(O5)O

Canonical_SMILES COc1cc2O[C@H]3[C@@H](c2c2c1c(=O)c1c(o2)cccc1O)C[C@@H](O3)O

InChI 1/C18H14O7/c1-22-10-6-11-13(7-5-12(20)25-18(7)24-11)17-15(10)16(21)14-8(19)3-2-4-9(14)23-17/h2-4,6-7,12,18-20H,5H2,1H3

InChI_3D 1S/C18H14O7/c1-22-10-6-11-13(7-5-12(20)25-18(7)24-11)17-15(10)16(21)14-8(19)3-2-4-9(14)23-17/h2-4,6-7,12,18-20H,5H2,1H3/t7-,12-,18-/m1/s1

AuxInfo 1/0/N:18,1,3,2,14,4,15,11,8,12,9,17,7,5,6,13,10,16,23,24,19,25,20,21,22/rA:39cCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2d5;d4s7;s6d7;d3s5;s4d6;s5s6;;s7s14;s15;s14;;d13;s8s10;s9s16;s16s17;s11;s17;s12s18;s1;s2;s3;s4;s14;s14;s15;s16;s17;s18;s18;s18;s23;s24;/rC:;-.5,.866,0;1,0,0;1,5.1962,0;1,1.7321,0;1,3.4641,0;-.5,4.3301,0;0,1.7321,0;0,5.1962,0;0,3.4641,0;1.5,.866,0;1.5,4.3301,0;1.5,2.5981,0;-2.3917,4.1313,0;-1.4781,4.538,0;-1.5827,5.5326,0;-3.0608,4.8744,0;3,5.1962,0;2.5,2.5981,0;-.5,2.5981,0;-.6691,5.9393,0;-2.5608,5.7405,0;2.5,.866,0;-4.2318,3.5739,0;2.5,4.3301,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;1.25,5.6292,0;-2.1417,3.6983,0;-2.7962,3.8374,0;-1.4259,4.0408,0;-1.6349,6.0298,0;-3.4653,5.1683,0;2.567,5.4462,0;3.433,4.9462,0;3.25,5.6292,0;2.75,1.299,0;-4.7209,3.6779,0;

Duplicates ChEBI185409_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185409_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185409_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185409_s0.sdf

Formula	C₁₈H₁₄O₇
MW	342.3
InChIKey	WRUJLZVXYZPNCL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.08
logP	2.2012
PSA	98.36
MR	87.5958
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-220.02246
PM7_Total_Energy_ev	-4466.00382
PM7_Electronic_Energy_ev	-33230.85822
PM7_Dipole_Debye	2.33204
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.423
PM7_LUMO_Energy_ev	-1.076
PM7_COSMO_Area_square_ang	314.54
PM7_COSMO_Volue_cubic_ang	356.61
PM7_Electron_Affinity_ev	1.076
PM7_Ionization_Energy_ev	9.423
PM7_Energy_Gap_ev	8.347
PM7_Global_Hardness_ev	4.1735
PM7_Global_Softness_ev	0.23960704444710673
PM7_Chemical_Potential_ev	-5.2495
PM7_Electronigativity_ev	5.2495
PM7_Back_Donation_Energy_ev	-1.043375
PM7_Electrophilicity_ev	3.3014556427458968
OPENEYE_Name	(3~{R},5~{R},7~{R})-5,15-dihydroxy-11-methoxy-6,8,20-trioxapentacyclo[10.8.0.0^{2,9}.0^{3,7}.0^{14,19}]icosa-1,9,11,14(19),15,17-hexaen-13-one
SMILES	c1cc2c(c(c1)O)c(=O)c3c(o2)c4c(cc3OC)OC5C4CC(O5)O
Canonical_SMILES	COc1cc2O[C@H]3[C@@H](c2c2c1c(=O)c1c(o2)cccc1O)C[C@@H](O3)O
InChI	1/C18H14O7/c1-22-10-6-11-13(7-5-12(20)25-18(7)24-11)17-15(10)16(21)14-8(19)3-2-4-9(14)23-17/h2-4,6-7,12,18-20H,5H2,1H3
InChI_3D	1S/C18H14O7/c1-22-10-6-11-13(7-5-12(20)25-18(7)24-11)17-15(10)16(21)14-8(19)3-2-4-9(14)23-17/h2-4,6-7,12,18-20H,5H2,1H3/t7-,12-,18-/m1/s1
AuxInfo	1/0/N:18,1,3,2,14,4,15,11,8,12,9,17,7,5,6,13,10,16,23,24,19,25,20,21,22/rA:39cCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2d5;d4s7;s6d7;d3s5;s4d6;s5s6;;s7s14;s15;s14;;d13;s8s10;s9s16;s16s17;s11;s17;s12s18;s1;s2;s3;s4;s14;s14;s15;s16;s17;s18;s18;s18;s23;s24;/rC:;-.5,.866,0;1,0,0;1,5.1962,0;1,1.7321,0;1,3.4641,0;-.5,4.3301,0;0,1.7321,0;0,5.1962,0;0,3.4641,0;1.5,.866,0;1.5,4.3301,0;1.5,2.5981,0;-2.3917,4.1313,0;-1.4781,4.538,0;-1.5827,5.5326,0;-3.0608,4.8744,0;3,5.1962,0;2.5,2.5981,0;-.5,2.5981,0;-.6691,5.9393,0;-2.5608,5.7405,0;2.5,.866,0;-4.2318,3.5739,0;2.5,4.3301,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;1.25,5.6292,0;-2.1417,3.6983,0;-2.7962,3.8374,0;-1.4259,4.0408,0;-1.6349,6.0298,0;-3.4653,5.1683,0;2.567,5.4462,0;3.433,4.9462,0;3.25,5.6292,0;2.75,1.299,0;-4.7209,3.6779,0;
Duplicates	ChEBI185409_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185409_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185409_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185409_s0.sdf