CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28211 (8090)

Formula C₂₀H₂₆O₅

MW 346.42

InChIKey KSBJAONOPKRVRR-PKSOQXRJNA-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 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 1.28

logP 2.5279

PSA 83.83

MR 90.6866

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -216.39555

PM7_Total_Energy_ev -4284.92753

PM7_Electronic_Energy_ev -38138.91729

PM7_Dipole_Debye 3.86161

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.042

PM7_LUMO_Energy_ev 0.527

PM7_COSMO_Area_square_ang 317.48

PM7_COSMO_Volue_cubic_ang 411.51

PM7_Electron_Affinity_ev -0.527

PM7_Ionization_Energy_ev 10.042

PM7_Energy_Gap_ev 10.569

PM7_Global_Hardness_ev 5.2845

PM7_Global_Softness_ev 0.1892326615573848

PM7_Chemical_Potential_ev -4.7575

PM7_Electronigativity_ev 4.7575

PM7_Back_Donation_Energy_ev -1.321125

PM7_Electrophilicity_ev 2.1415276989308354

OPENEYE_Name (1~{R},2~{R},5~{S},8~{S},9~{S},10~{S},11~{R})-5-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)CC23CC1(CCC2C45CCCC(C4C3C(=O)O)(C(=O)OC5)C)O

Canonical_SMILES OC(=O)[C@H]1[C@H]2[C@]3([C@H]4[C@]51CC(=C)[C@](C5)(O)CC4)CCC[C@@]2(C)C(=O)OC3

InChI 1/C20H26O5/c1-11-8-19-9-20(11,24)7-4-12(19)18-6-3-5-17(2,16(23)25-10-18)14(18)13(19)15(21)22/h12-14,24H,1,3-10H2,2H3,(H,21,22)/f/h21H

InChI_3D 1S/C20H26O5/c1-11-8-19-9-20(11,24)7-4-12(19)18-6-3-5-17(2,16(23)25-10-18)14(18)13(19)15(21)22/h12-14,24H,1,3-10H2,2H3,(H,21,22)/t12-,13+,14+,17+,18+,19-,20-/m0/s1

AuxInfo 1/1/N:3,20,6,7,9,10,8,5,11,12,1,14,13,15,4,2,17,19,18,16,22,24,21,25,23/E:(21,22)/F:3,20,6,7,9,10,8,5,11,12,1,14,13,15,4,2,17,19,18,16,24,22,21,25,23/rA:51cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;s1;;;s7;s6;s6;;;s4;s7;s13;s1s8s11;s2s9s15;s5s11s13s14;s10s12s14s15;s17;d2;d4;s2s12;s4;s16;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s20;s20;s20;s24;s25;/rC:;-2.2487,-2.7759,0;-.5878,.809,0;2.1033,-3.0776,0;-.309,-.9511,0;.0565,-1.4774,0;1.401,-1.7568,0;1.6235,-.7818,0;-.9274,-1.6559,0;.7031,-2.2402,0;1.309,-.9511,0;-1.9394,-4.4801,0;.3814,-3.3901,0;.5,-2.1906,0;-.6182,-3.3601,0;1,0,0;-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;1.4339,.901,0;-1.085,.7568,0;-.3844,1.2658,0;-.559,-1.3841,0;-.7658,-.7477,0;-.1169,-1.0084,0;.4883,-1.2252,0;1.901,-1.7568,0;1.5122,-2.2442,0;1.9352,-.3909,0;2.074,-.9988,0;-1.4203,-1.5716,0;-.9299,-1.1559,0;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,-4.7322,0;.344,-2.8915,0;.0597,-2.4276,0;-.3365,-3.7733,0;-2.0728,-3.37,0;-1.1314,-3.7074,0;-1.7708,-4.0094,0;2.5812,-4.3111,0;1.1522,1.3141,0;

Duplicates ChEBI28211

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28211.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28211.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28211.sdf

Formula	C₂₀H₂₆O₅
MW	346.42
InChIKey	KSBJAONOPKRVRR-PKSOQXRJNA-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	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	1.28
logP	2.5279
PSA	83.83
MR	90.6866
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-216.39555
PM7_Total_Energy_ev	-4284.92753
PM7_Electronic_Energy_ev	-38138.91729
PM7_Dipole_Debye	3.86161
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.042
PM7_LUMO_Energy_ev	0.527
PM7_COSMO_Area_square_ang	317.48
PM7_COSMO_Volue_cubic_ang	411.51
PM7_Electron_Affinity_ev	-0.527
PM7_Ionization_Energy_ev	10.042
PM7_Energy_Gap_ev	10.569
PM7_Global_Hardness_ev	5.2845
PM7_Global_Softness_ev	0.1892326615573848
PM7_Chemical_Potential_ev	-4.7575
PM7_Electronigativity_ev	4.7575
PM7_Back_Donation_Energy_ev	-1.321125
PM7_Electrophilicity_ev	2.1415276989308354
OPENEYE_Name	(1~{R},2~{R},5~{S},8~{S},9~{S},10~{S},11~{R})-5-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)CC23CC1(CCC2C45CCCC(C4C3C(=O)O)(C(=O)OC5)C)O
Canonical_SMILES	OC(=O)[C@H]1[C@H]2[C@]3([C@H]4[C@]51CC(=C)[C@](C5)(O)CC4)CCC[C@@]2(C)C(=O)OC3
InChI	1/C20H26O5/c1-11-8-19-9-20(11,24)7-4-12(19)18-6-3-5-17(2,16(23)25-10-18)14(18)13(19)15(21)22/h12-14,24H,1,3-10H2,2H3,(H,21,22)/f/h21H
InChI_3D	1S/C20H26O5/c1-11-8-19-9-20(11,24)7-4-12(19)18-6-3-5-17(2,16(23)25-10-18)14(18)13(19)15(21)22/h12-14,24H,1,3-10H2,2H3,(H,21,22)/t12-,13+,14+,17+,18+,19-,20-/m0/s1
AuxInfo	1/1/N:3,20,6,7,9,10,8,5,11,12,1,14,13,15,4,2,17,19,18,16,22,24,21,25,23/E:(21,22)/F:3,20,6,7,9,10,8,5,11,12,1,14,13,15,4,2,17,19,18,16,24,22,21,25,23/rA:51cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;s1;;;s7;s6;s6;;;s4;s7;s13;s1s8s11;s2s9s15;s5s11s13s14;s10s12s14s15;s17;d2;d4;s2s12;s4;s16;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s20;s20;s20;s24;s25;/rC:;-2.2487,-2.7759,0;-.5878,.809,0;2.1033,-3.0776,0;-.309,-.9511,0;.0565,-1.4774,0;1.401,-1.7568,0;1.6235,-.7818,0;-.9274,-1.6559,0;.7031,-2.2402,0;1.309,-.9511,0;-1.9394,-4.4801,0;.3814,-3.3901,0;.5,-2.1906,0;-.6182,-3.3601,0;1,0,0;-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;1.4339,.901,0;-1.085,.7568,0;-.3844,1.2658,0;-.559,-1.3841,0;-.7658,-.7477,0;-.1169,-1.0084,0;.4883,-1.2252,0;1.901,-1.7568,0;1.5122,-2.2442,0;1.9352,-.3909,0;2.074,-.9988,0;-1.4203,-1.5716,0;-.9299,-1.1559,0;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,-4.7322,0;.344,-2.8915,0;.0597,-2.4276,0;-.3365,-3.7733,0;-2.0728,-3.37,0;-1.1314,-3.7074,0;-1.7708,-4.0094,0;2.5812,-4.3111,0;1.1522,1.3141,0;
Duplicates	ChEBI28211
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28211.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28211.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28211.sdf