CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29596 (8720)

Formula C₂₀H₂₆O₅

MW 346.42

InChIKey QYXZQZMPZUEEML-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 55

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 1.25

logP 2.3838

PSA 83.83

MR 90.6486

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.32607

PM7_Total_Energy_ev -4284.74757

PM7_Electronic_Energy_ev -38311.6181

PM7_Dipole_Debye 4.3786

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.984

PM7_LUMO_Energy_ev 0.66

PM7_COSMO_Area_square_ang 316.11

PM7_COSMO_Volue_cubic_ang 410.81

PM7_Electron_Affinity_ev -0.66

PM7_Ionization_Energy_ev 9.984

PM7_Energy_Gap_ev 10.644

PM7_Global_Hardness_ev 5.322

PM7_Global_Softness_ev 0.18789928598271327

PM7_Chemical_Potential_ev -4.662

PM7_Electronigativity_ev 4.662

PM7_Back_Donation_Energy_ev -1.3305

PM7_Electrophilicity_ev 2.041924464487035

OPENEYE_Name (1~{R},2~{R},5~{R},8~{R},9~{S},10~{S},11~{S},17~{S})-17-hydroxy-11-methyl-6-methylene-12-oxo-13-oxapentacyclo[9.3.3.1^{5,8}.0^{1,10}.0^{2,8}]octadecane-9-carboxylic acid

SMILES C1(=C)CC23CC1CCC2C45CCC(C(C4C3C(=O)O)(C(=O)OC5)C)O

Canonical_SMILES C=C1C[C@@]23C[C@H]1CC[C@H]3[C@@]13[C@H]([C@@H]2C(=O)O)[C@@](C)([C@H](CC1)O)C(=O)OC3

InChI 1/C20H26O5/c1-10-7-20-8-11(10)3-4-12(20)19-6-5-13(21)18(2,17(24)25-9-19)15(19)14(20)16(22)23/h11-15,21H,1,3-9H2,2H3,(H,22,23)/f/h22H

InChI_3D 1S/C20H26O5/c1-10-7-20-8-11(10)3-4-12(20)19-6-5-13(21)18(2,17(24)25-9-19)15(19)14(20)16(22)23/h11-15,21H,1,3-9H2,2H3,(H,22,23)/t11-,12+,13+,14-,15-,18-,19-,20+/m1/s1

AuxInfo 1/1/N:3,20,6,7,8,9,5,10,11,1,12,14,16,13,15,4,2,17,19,18,25,22,24,21,23/E:(22,23)/F:3,20,6,7,8,9,5,10,11,1,12,14,16,13,15,4,2,17,19,18,25,24,22,21,23/rA:51cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;s1;;s6;;s8;;;s1s6s10;s4;s7;s13;s8;s2s15s16;s5s10s13s14;s9s11s14s15;s17;d2;d4;s2s11;s4;s16;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s20;s20;s20;s24;s25;/rC:;-2.2487,-2.7759,0;-.5878,.809,0;2.1033,-3.0776,0;-.309,-.9511,0;1.6235,-.7818,0;1.401,-1.7568,0;.0565,-1.4774,0;.7031,-2.2402,0;1.309,-.9511,0;-1.9394,-4.4801,0;1,0,0;.3814,-3.3901,0;.5,-2.1906,0;-.6182,-3.3602,0;-.9274,-1.6559,0;-1.2648,-2.5973,0;.5,-1.5388,0;.3658,-3.1816,0;-1.6021,-3.5387,0;-2.8953,-2.013,0;2.4406,-2.1362,0;-2.586,-3.7173,0;2.7499,-3.8404,0;-1.9131,-1.4872,0;-1.085,.7568,0;-.3844,1.2658,0;-.559,-1.3841,0;-.7658,-.7477,0;1.9352,-.3909,0;2.074,-.9988,0;1.901,-1.7568,0;1.5122,-2.2442,0;-.1169,-1.0084,0;.4883,-1.2252,0;1.0226,-1.8556,0;1.1374,-2.488,0;1.7658,-.7477,0;1.559,-1.3841,0;-1.7661,-4.9491,0;-2.3712,-4.7323,0;1.2169,.4505,0;.344,-2.8915,0;.0597,-2.4276,0;-.3365,-3.7733,0;-.9299,-1.1559,0;-2.0728,-3.37,0;-1.1314,-3.7074,0;-1.7708,-4.0094,0;2.5812,-4.3111,0;-2.0864,-1.0182,0;

Duplicates ChEBI29596

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29596.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29596.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29596.sdf

Formula	C₂₀H₂₆O₅
MW	346.42
InChIKey	QYXZQZMPZUEEML-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	55
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	1.25
logP	2.3838
PSA	83.83
MR	90.6486
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.32607
PM7_Total_Energy_ev	-4284.74757
PM7_Electronic_Energy_ev	-38311.6181
PM7_Dipole_Debye	4.3786
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.984
PM7_LUMO_Energy_ev	0.66
PM7_COSMO_Area_square_ang	316.11
PM7_COSMO_Volue_cubic_ang	410.81
PM7_Electron_Affinity_ev	-0.66
PM7_Ionization_Energy_ev	9.984
PM7_Energy_Gap_ev	10.644
PM7_Global_Hardness_ev	5.322
PM7_Global_Softness_ev	0.18789928598271327
PM7_Chemical_Potential_ev	-4.662
PM7_Electronigativity_ev	4.662
PM7_Back_Donation_Energy_ev	-1.3305
PM7_Electrophilicity_ev	2.041924464487035
OPENEYE_Name	(1~{R},2~{R},5~{R},8~{R},9~{S},10~{S},11~{S},17~{S})-17-hydroxy-11-methyl-6-methylene-12-oxo-13-oxapentacyclo[9.3.3.1^{5,8}.0^{1,10}.0^{2,8}]octadecane-9-carboxylic acid
SMILES	C1(=C)CC23CC1CCC2C45CCC(C(C4C3C(=O)O)(C(=O)OC5)C)O
Canonical_SMILES	C=C1C[C@@]23C[C@H]1CC[C@H]3[C@@]13[C@H]([C@@H]2C(=O)O)[C@@](C)([C@H](CC1)O)C(=O)OC3
InChI	1/C20H26O5/c1-10-7-20-8-11(10)3-4-12(20)19-6-5-13(21)18(2,17(24)25-9-19)15(19)14(20)16(22)23/h11-15,21H,1,3-9H2,2H3,(H,22,23)/f/h22H
InChI_3D	1S/C20H26O5/c1-10-7-20-8-11(10)3-4-12(20)19-6-5-13(21)18(2,17(24)25-9-19)15(19)14(20)16(22)23/h11-15,21H,1,3-9H2,2H3,(H,22,23)/t11-,12+,13+,14-,15-,18-,19-,20+/m1/s1
AuxInfo	1/1/N:3,20,6,7,8,9,5,10,11,1,12,14,16,13,15,4,2,17,19,18,25,22,24,21,23/E:(22,23)/F:3,20,6,7,8,9,5,10,11,1,12,14,16,13,15,4,2,17,19,18,25,24,22,21,23/rA:51cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;s1;;s6;;s8;;;s1s6s10;s4;s7;s13;s8;s2s15s16;s5s10s13s14;s9s11s14s15;s17;d2;d4;s2s11;s4;s16;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s20;s20;s20;s24;s25;/rC:;-2.2487,-2.7759,0;-.5878,.809,0;2.1033,-3.0776,0;-.309,-.9511,0;1.6235,-.7818,0;1.401,-1.7568,0;.0565,-1.4774,0;.7031,-2.2402,0;1.309,-.9511,0;-1.9394,-4.4801,0;1,0,0;.3814,-3.3901,0;.5,-2.1906,0;-.6182,-3.3602,0;-.9274,-1.6559,0;-1.2648,-2.5973,0;.5,-1.5388,0;.3658,-3.1816,0;-1.6021,-3.5387,0;-2.8953,-2.013,0;2.4406,-2.1362,0;-2.586,-3.7173,0;2.7499,-3.8404,0;-1.9131,-1.4872,0;-1.085,.7568,0;-.3844,1.2658,0;-.559,-1.3841,0;-.7658,-.7477,0;1.9352,-.3909,0;2.074,-.9988,0;1.901,-1.7568,0;1.5122,-2.2442,0;-.1169,-1.0084,0;.4883,-1.2252,0;1.0226,-1.8556,0;1.1374,-2.488,0;1.7658,-.7477,0;1.559,-1.3841,0;-1.7661,-4.9491,0;-2.3712,-4.7323,0;1.2169,.4505,0;.344,-2.8915,0;.0597,-2.4276,0;-.3365,-3.7733,0;-.9299,-1.1559,0;-2.0728,-3.37,0;-1.1314,-3.7074,0;-1.7708,-4.0094,0;2.5812,-4.3111,0;-2.0864,-1.0182,0;
Duplicates	ChEBI29596
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29596.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29596.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29596.sdf