CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29599 (8722)

Formula C₁₉H₂₄O₅

MW 332.4

InChIKey HHDWSDSMWJQURA-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 52

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 8

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 0.52

logP 2.1362

PSA 83.83

MR 86.1396

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -213.15019

PM7_Total_Energy_ev -4135.09516

PM7_Electronic_Energy_ev -35448.4166

PM7_Dipole_Debye 1.35298

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.994

PM7_LUMO_Energy_ev 0.505

PM7_COSMO_Area_square_ang 311.03

PM7_COSMO_Volue_cubic_ang 393.62

PM7_Electron_Affinity_ev -0.505

PM7_Ionization_Energy_ev 9.994

PM7_Energy_Gap_ev 10.499

PM7_Global_Hardness_ev 5.2495

PM7_Global_Softness_ev 0.1904943327935994

PM7_Chemical_Potential_ev -4.7445

PM7_Electronigativity_ev 4.7445

PM7_Back_Donation_Energy_ev -1.312375

PM7_Electrophilicity_ev 2.1440404086103437

OPENEYE_Name (1~{R},2~{R},5~{R},8~{R},9~{S},10~{R},11~{R},13~{R})-13-hydroxy-11-methyl-6-methylene-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadecane-9-carboxylic acid

SMILES C1(=C)CC23CC1CCC2C45CC(CC(C4C3C(=O)O)(C(=O)O5)C)O

Canonical_SMILES O[C@H]1C[C@@]23OC(=O)[C@](C1)([C@H]3[C@@H]([C@]13[C@H]2CC[C@H](C1)C(=C)C3)C(=O)O)C

InChI 1/C19H24O5/c1-9-5-18-6-10(9)3-4-12(18)19-8-11(20)7-17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/f/h21H

InChI_3D 1S/C19H24O5/c1-9-5-18-6-10(9)3-4-12(18)19-8-11(20)7-17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12-,13-,14-,17-,18+,19-/m1/s1

AuxInfo 1/1/N:3,19,6,7,5,8,9,10,1,11,15,13,12,14,4,2,16,17,18,24,21,23,20,22/E:(21,22)/F:3,19,6,7,5,8,9,10,1,11,15,13,12,14,4,2,16,17,18,24,23,21,20,22/rA:48cCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;s1;;s6;;;;s1s6s8;s4;s7;s12;s9s10;s2s9s14;s5s8s12s13;s10s13s14;s16;d2;d4;s2s18;s4;s15;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s19;s19;s19;s23;s24;/rC:4.7841,2.1444,0;.0477,.8455,0;5.5524,2.7844,0;1.5944,2.9346,0;3.767,2.4326,0;4.6012,.067,0;3.5776,-.194,0;3.775,.7389,0;-.3242,1.0085,0;1.0321,-.2154,0;4.8844,1.0855,0;2.269,2.1964,0;2.8411,.5563,0;1.4163,1.5622,0;;.3833,1.7875,0;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;-.0586,-1.749,0;5.4674,3.2772,0;6.0217,2.6118,0;3.3333,2.6814,0;3.961,2.8934,0;5.0988,.0183,0;4.6392,-.4316,0;3.7838,-.6495,0;3.1651,-.4766,0;3.9799,.2828,0;3.3466,.481,0;-.7665,.7753,0;-.6305,1.4037,0;1.4563,-.4801,0;.8458,-.6794,0;5.3824,1.0414,0;2.6022,2.5692,0;2.6449,.0964,0;1.3109,2.051,0;-.4952,-.0692,0;.3268,3.6066,0;-.6258,3.3022,0;-.3017,3.9307,0;1.559,4.257,0;-.4997,-1.9844,0;

Duplicates ChEBI29599

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29599.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29599.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29599.sdf

Formula	C₁₉H₂₄O₅
MW	332.4
InChIKey	HHDWSDSMWJQURA-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	52
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	8
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	0.52
logP	2.1362
PSA	83.83
MR	86.1396
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-213.15019
PM7_Total_Energy_ev	-4135.09516
PM7_Electronic_Energy_ev	-35448.4166
PM7_Dipole_Debye	1.35298
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.994
PM7_LUMO_Energy_ev	0.505
PM7_COSMO_Area_square_ang	311.03
PM7_COSMO_Volue_cubic_ang	393.62
PM7_Electron_Affinity_ev	-0.505
PM7_Ionization_Energy_ev	9.994
PM7_Energy_Gap_ev	10.499
PM7_Global_Hardness_ev	5.2495
PM7_Global_Softness_ev	0.1904943327935994
PM7_Chemical_Potential_ev	-4.7445
PM7_Electronigativity_ev	4.7445
PM7_Back_Donation_Energy_ev	-1.312375
PM7_Electrophilicity_ev	2.1440404086103437
OPENEYE_Name	(1~{R},2~{R},5~{R},8~{R},9~{S},10~{R},11~{R},13~{R})-13-hydroxy-11-methyl-6-methylene-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadecane-9-carboxylic acid
SMILES	C1(=C)CC23CC1CCC2C45CC(CC(C4C3C(=O)O)(C(=O)O5)C)O
Canonical_SMILES	O[C@H]1C[C@@]23OC(=O)[C@](C1)([C@H]3[C@@H]([C@]13[C@H]2CC[C@H](C1)C(=C)C3)C(=O)O)C
InChI	1/C19H24O5/c1-9-5-18-6-10(9)3-4-12(18)19-8-11(20)7-17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/f/h21H
InChI_3D	1S/C19H24O5/c1-9-5-18-6-10(9)3-4-12(18)19-8-11(20)7-17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12-,13-,14-,17-,18+,19-/m1/s1
AuxInfo	1/1/N:3,19,6,7,5,8,9,10,1,11,15,13,12,14,4,2,16,17,18,24,21,23,20,22/E:(21,22)/F:3,19,6,7,5,8,9,10,1,11,15,13,12,14,4,2,16,17,18,24,23,21,20,22/rA:48cCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;s1;;s6;;;;s1s6s8;s4;s7;s12;s9s10;s2s9s14;s5s8s12s13;s10s13s14;s16;d2;d4;s2s18;s4;s15;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s19;s19;s19;s23;s24;/rC:4.7841,2.1444,0;.0477,.8455,0;5.5524,2.7844,0;1.5944,2.9346,0;3.767,2.4326,0;4.6012,.067,0;3.5776,-.194,0;3.775,.7389,0;-.3242,1.0085,0;1.0321,-.2154,0;4.8844,1.0855,0;2.269,2.1964,0;2.8411,.5563,0;1.4163,1.5622,0;;.3833,1.7875,0;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;-.0586,-1.749,0;5.4674,3.2772,0;6.0217,2.6118,0;3.3333,2.6814,0;3.961,2.8934,0;5.0988,.0183,0;4.6392,-.4316,0;3.7838,-.6495,0;3.1651,-.4766,0;3.9799,.2828,0;3.3466,.481,0;-.7665,.7753,0;-.6305,1.4037,0;1.4563,-.4801,0;.8458,-.6794,0;5.3824,1.0414,0;2.6022,2.5692,0;2.6449,.0964,0;1.3109,2.051,0;-.4952,-.0692,0;.3268,3.6066,0;-.6258,3.3022,0;-.3017,3.9307,0;1.559,4.257,0;-.4997,-1.9844,0;
Duplicates	ChEBI29599
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29599.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29599.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29599.sdf