CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189011_s0 (103287)

Formula C₁₉H₁₆O₇

MW 356.33

InChIKey ATDWDHGTLHHXNU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 46

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.48

logP 2.5042

PSA 87.36

MR 92.0648

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.40484

PM7_Total_Energy_ev -4615.09744

PM7_Electronic_Energy_ev -35493.87007

PM7_Dipole_Debye 3.29333

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.472

PM7_LUMO_Energy_ev -0.882

PM7_COSMO_Area_square_ang 333.35

PM7_COSMO_Volue_cubic_ang 380.57

PM7_Electron_Affinity_ev 0.882

PM7_Ionization_Energy_ev 9.472

PM7_Energy_Gap_ev 8.59

PM7_Global_Hardness_ev 4.295

PM7_Global_Softness_ev 0.23282887077997672

PM7_Chemical_Potential_ev -5.177

PM7_Electronigativity_ev 5.177

PM7_Back_Donation_Energy_ev -1.07375

PM7_Electrophilicity_ev 3.120061583236321

OPENEYE_Name (3~{R},5~{R},7~{R})-5-hydroxy-11,15-dimethoxy-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)OC)c(=O)c3c(o2)c4c(cc3OC)OC5C4CC(O5)O

Canonical_SMILES COc1cc2O[C@H]3[C@@H](c2c2c1c(=O)c1c(o2)cccc1OC)C[C@@H](O3)O

InChI 1/C19H16O7/c1-22-9-4-3-5-10-15(9)17(21)16-11(23-2)7-12-14(18(16)24-10)8-6-13(20)26-19(8)25-12/h3-5,7-8,13,19-20H,6H2,1-2H3

InChI_3D 1S/C19H16O7/c1-22-9-4-3-5-10-15(9)17(21)16-11(23-2)7-12-14(18(16)24-10)8-6-13(20)26-19(8)25-12/h3-5,7-8,13,19-20H,6H2,1-2H3/t8-,13-,19-/m1/s1

AuxInfo 1/0/N:18,19,1,3,2,14,4,15,11,8,12,9,17,7,5,6,13,10,16,24,20,25,26,21,22,23/rA:42cCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2d5;d4s7;s6d7;d3s5;s4d6;s5s6;;s7s14;s15;s14;;;d13;s8s10;s9s16;s16s17;s17;s11s18;s12s19;s1;s2;s3;s4;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;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;3,0,0;3,5.1962,0;2.5,2.5981,0;-.5,2.5981,0;-.6691,5.9393,0;-2.5608,5.7405,0;-4.2318,3.5739,0;2.5,.866,0;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,-.25,0;3.25,-.433,0;3.433,.25,0;2.567,5.4462,0;3.433,4.9462,0;3.25,5.6292,0;-4.7209,3.6779,0;

Duplicates ChEBI189011_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189011_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189011_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189011_s0.sdf

Formula	C₁₉H₁₆O₇
MW	356.33
InChIKey	ATDWDHGTLHHXNU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	46
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.48
logP	2.5042
PSA	87.36
MR	92.0648
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.40484
PM7_Total_Energy_ev	-4615.09744
PM7_Electronic_Energy_ev	-35493.87007
PM7_Dipole_Debye	3.29333
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.472
PM7_LUMO_Energy_ev	-0.882
PM7_COSMO_Area_square_ang	333.35
PM7_COSMO_Volue_cubic_ang	380.57
PM7_Electron_Affinity_ev	0.882
PM7_Ionization_Energy_ev	9.472
PM7_Energy_Gap_ev	8.59
PM7_Global_Hardness_ev	4.295
PM7_Global_Softness_ev	0.23282887077997672
PM7_Chemical_Potential_ev	-5.177
PM7_Electronigativity_ev	5.177
PM7_Back_Donation_Energy_ev	-1.07375
PM7_Electrophilicity_ev	3.120061583236321
OPENEYE_Name	(3~{R},5~{R},7~{R})-5-hydroxy-11,15-dimethoxy-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)OC)c(=O)c3c(o2)c4c(cc3OC)OC5C4CC(O5)O
Canonical_SMILES	COc1cc2O[C@H]3[C@@H](c2c2c1c(=O)c1c(o2)cccc1OC)C[C@@H](O3)O
InChI	1/C19H16O7/c1-22-9-4-3-5-10-15(9)17(21)16-11(23-2)7-12-14(18(16)24-10)8-6-13(20)26-19(8)25-12/h3-5,7-8,13,19-20H,6H2,1-2H3
InChI_3D	1S/C19H16O7/c1-22-9-4-3-5-10-15(9)17(21)16-11(23-2)7-12-14(18(16)24-10)8-6-13(20)26-19(8)25-12/h3-5,7-8,13,19-20H,6H2,1-2H3/t8-,13-,19-/m1/s1
AuxInfo	1/0/N:18,19,1,3,2,14,4,15,11,8,12,9,17,7,5,6,13,10,16,24,20,25,26,21,22,23/rA:42cCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2d5;d4s7;s6d7;d3s5;s4d6;s5s6;;s7s14;s15;s14;;;d13;s8s10;s9s16;s16s17;s17;s11s18;s12s19;s1;s2;s3;s4;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;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;3,0,0;3,5.1962,0;2.5,2.5981,0;-.5,2.5981,0;-.6691,5.9393,0;-2.5608,5.7405,0;-4.2318,3.5739,0;2.5,.866,0;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,-.25,0;3.25,-.433,0;3.433,.25,0;2.567,5.4462,0;3.433,4.9462,0;3.25,5.6292,0;-4.7209,3.6779,0;
Duplicates	ChEBI189011_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189011_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189011_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189011_s0.sdf