CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29598 (8721)

Formula C₁₉H₂₂O₅

MW 330.38

InChIKey ZOWHLBOPCIHIHW-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 50

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.24

logP 2.0563

PSA 83.83

MR 85.7036

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -186.69557

PM7_Total_Energy_ev -4107.28044

PM7_Electronic_Energy_ev -34853.9867

PM7_Dipole_Debye 3.60255

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.895

PM7_LUMO_Energy_ev 0.258

PM7_COSMO_Area_square_ang 304.31

PM7_COSMO_Volue_cubic_ang 387.59

PM7_Electron_Affinity_ev -0.258

PM7_Ionization_Energy_ev 9.895

PM7_Energy_Gap_ev 10.153

PM7_Global_Hardness_ev 5.0765

PM7_Global_Softness_ev 0.19698611247907022

PM7_Chemical_Potential_ev -4.8185

PM7_Electronigativity_ev 4.8185

PM7_Back_Donation_Energy_ev -1.269125

PM7_Electrophilicity_ev 2.2868060917955284

OPENEYE_Name (1~{R},2~{R},5~{S},8~{S},9~{S},10~{R},11~{R})-5-hydroxy-11-methyl-6-methylene-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadec-12-ene-9-carboxylic acid

SMILES C1=CC2(C(=O)OC3(C1)C2C(C45C3CCC(C4)(C(=C)C5)O)C(=O)O)C

Canonical_SMILES OC(=O)[C@H]1[C@H]2[C@]3([C@H]4[C@]51CC(=C)[C@](C5)(O)CC4)CC=C[C@@]2(C)C(=O)O3

InChI 1/C19H22O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h3,5,11-13,23H,1,4,6-9H2,2H3,(H,20,21)/f/h20H

InChI_3D 1S/C19H22O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h3,5,11-13,23H,1,4,6-9H2,2H3,(H,20,21)/t11-,12-,13-,16-,17+,18+,19-/m1/s1

AuxInfo 1/1/N:5,19,1,9,2,7,10,8,11,3,13,12,14,6,4,15,17,16,18,21,23,20,24,22/E:(20,21)/F:5,19,1,9,2,7,10,8,11,3,13,12,14,6,4,15,17,16,18,23,21,20,24,22/rA:46cCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s1;s3;;s9;;s6;s9;s12;s2s4s14;s3s10s11;s8s11s12s13;s7s13s14;s15;d4;d6;s4s18;s6;s16;s1;s2;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s19;s19;s19;s23;s24;/rC:;-.3242,1.0085,0;4.7841,2.1444,0;.0477,.8455,0;5.5524,2.7844,0;1.5944,2.9346,0;1.0321,-.2154,0;3.767,2.4326,0;3.5776,-.194,0;4.6012,.067,0;3.775,.7389,0;2.269,2.1964,0;2.8411,.5563,0;1.4163,1.5622,0;.3833,1.7875,0;4.8844,1.0855,0;3.1243,1.5749,0;1.7403,.5694,0;-.1495,3.4544,0;-.9225,.6032,0;.6178,2.7194,0;.829,.1333,0;1.8963,3.8879,0;5.8805,.9972,0;-.3345,-.3717,0;-.8129,1.1143,0;5.4674,3.2772,0;6.0217,2.6118,0;1.4563,-.4801,0;.8458,-.6794,0;3.3333,2.6814,0;3.961,2.8934,0;3.7838,-.6495,0;3.1651,-.4766,0;5.0988,.0183,0;4.6392,-.4316,0;3.9799,.2828,0;3.3466,.481,0;2.6022,2.5692,0;2.6449,.0964,0;1.081,1.1913,0;.3268,3.6066,0;-.6258,3.3022,0;-.3017,3.9307,0;1.559,4.257,0;6.1677,1.4065,0;

Duplicates ChEBI29598

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29598.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29598.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29598.sdf

Formula	C₁₉H₂₂O₅
MW	330.38
InChIKey	ZOWHLBOPCIHIHW-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	50
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.24
logP	2.0563
PSA	83.83
MR	85.7036
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-186.69557
PM7_Total_Energy_ev	-4107.28044
PM7_Electronic_Energy_ev	-34853.9867
PM7_Dipole_Debye	3.60255
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.895
PM7_LUMO_Energy_ev	0.258
PM7_COSMO_Area_square_ang	304.31
PM7_COSMO_Volue_cubic_ang	387.59
PM7_Electron_Affinity_ev	-0.258
PM7_Ionization_Energy_ev	9.895
PM7_Energy_Gap_ev	10.153
PM7_Global_Hardness_ev	5.0765
PM7_Global_Softness_ev	0.19698611247907022
PM7_Chemical_Potential_ev	-4.8185
PM7_Electronigativity_ev	4.8185
PM7_Back_Donation_Energy_ev	-1.269125
PM7_Electrophilicity_ev	2.2868060917955284
OPENEYE_Name	(1~{R},2~{R},5~{S},8~{S},9~{S},10~{R},11~{R})-5-hydroxy-11-methyl-6-methylene-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadec-12-ene-9-carboxylic acid
SMILES	C1=CC2(C(=O)OC3(C1)C2C(C45C3CCC(C4)(C(=C)C5)O)C(=O)O)C
Canonical_SMILES	OC(=O)[C@H]1[C@H]2[C@]3([C@H]4[C@]51CC(=C)[C@](C5)(O)CC4)CC=C[C@@]2(C)C(=O)O3
InChI	1/C19H22O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h3,5,11-13,23H,1,4,6-9H2,2H3,(H,20,21)/f/h20H
InChI_3D	1S/C19H22O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h3,5,11-13,23H,1,4,6-9H2,2H3,(H,20,21)/t11-,12-,13-,16-,17+,18+,19-/m1/s1
AuxInfo	1/1/N:5,19,1,9,2,7,10,8,11,3,13,12,14,6,4,15,17,16,18,21,23,20,24,22/E:(20,21)/F:5,19,1,9,2,7,10,8,11,3,13,12,14,6,4,15,17,16,18,23,21,20,24,22/rA:46cCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s1;s3;;s9;;s6;s9;s12;s2s4s14;s3s10s11;s8s11s12s13;s7s13s14;s15;d4;d6;s4s18;s6;s16;s1;s2;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s19;s19;s19;s23;s24;/rC:;-.3242,1.0085,0;4.7841,2.1444,0;.0477,.8455,0;5.5524,2.7844,0;1.5944,2.9346,0;1.0321,-.2154,0;3.767,2.4326,0;3.5776,-.194,0;4.6012,.067,0;3.775,.7389,0;2.269,2.1964,0;2.8411,.5563,0;1.4163,1.5622,0;.3833,1.7875,0;4.8844,1.0855,0;3.1243,1.5749,0;1.7403,.5694,0;-.1495,3.4544,0;-.9225,.6032,0;.6178,2.7194,0;.829,.1333,0;1.8963,3.8879,0;5.8805,.9972,0;-.3345,-.3717,0;-.8129,1.1143,0;5.4674,3.2772,0;6.0217,2.6118,0;1.4563,-.4801,0;.8458,-.6794,0;3.3333,2.6814,0;3.961,2.8934,0;3.7838,-.6495,0;3.1651,-.4766,0;5.0988,.0183,0;4.6392,-.4316,0;3.9799,.2828,0;3.3466,.481,0;2.6022,2.5692,0;2.6449,.0964,0;1.081,1.1913,0;.3268,3.6066,0;-.6258,3.3022,0;-.3017,3.9307,0;1.559,4.257,0;6.1677,1.4065,0;
Duplicates	ChEBI29598
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29598.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29598.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29598.sdf