CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190660 (104592)

Formula C₂₁H₃₄O₄

MW 350.5

InChIKey DJKDIKIDYDXHDD-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 60

Rotat_Bonds 14

Unbranched_Chain 6

Chiral_Centers 5

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.07

logP 4.3361

PSA 66.76

MR 101.904

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -187.6506

PM7_Total_Energy_ev -4219.96108

PM7_Electronic_Energy_ev -36129.9274

PM7_Dipole_Debye 0.71863

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.774

PM7_LUMO_Energy_ev 0.455

PM7_COSMO_Area_square_ang 392.53

PM7_COSMO_Volue_cubic_ang 488.17

PM7_Electron_Affinity_ev -0.455

PM7_Ionization_Energy_ev 9.774

PM7_Energy_Gap_ev 10.229

PM7_Global_Hardness_ev 5.1145

PM7_Global_Softness_ev 0.19552253397204028

PM7_Chemical_Potential_ev -4.6595

PM7_Electronigativity_ev 4.6595

PM7_Back_Donation_Energy_ev -1.278625

PM7_Electrophilicity_ev 2.1224890262977807

OPENEYE_Name (~{Z})-7-[(1~{S},4~{R},5~{S},6~{R})-5-[(~{E},3~{S})-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-6-yl]hept-5-enoic acid

SMILES C(=CC(CCCCC)O)C1C2CC(C1CC=CCCCC(=O)O)OC2

Canonical_SMILES CCCCC[C@@H](/C=C/[C@H]1[C@@H]2CO[C@H]([C@@H]1C/C=CCCCC(=O)O)C2)O

InChI 1/C21H34O4/c1-2-3-6-9-17(22)12-13-18-16-14-20(25-15-16)19(18)10-7-4-5-8-11-21(23)24/h4,7,12-13,16-20,22H,2-3,5-6,8-11,14-15H2,1H3,(H,23,24)/f/h23H

InChI_3D 1S/C21H34O4/c1-2-3-6-9-17(22)12-13-18-16-14-20(25-15-16)19(18)10-7-4-5-8-11-21(23)24/h4,7,12-13,16-20,22H,2-3,5-6,8-11,14-15H2,1H3,(H,23,24)/b7-4-,13-12+/t16-,17-,18-,19+,20-/m0/s1

AuxInfo 1/1/N:12,16,18,4,14,19,3,17,20,13,15,2,1,6,7,9,21,8,10,11,5,25,22,24,23/E:(23,24)/F:12,16,18,4,14,19,3,17,20,13,15,2,1,6,7,9,21,8,10,11,5,25,24,22,23/rA:59cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;s1;s6s7s8;s8;s6s10;;s3s10;s4;s5;s12;s14s15;s16;s18;s19;s2s20;d5;s7s11;s5;s21;s1;s2;s3;s4;s6;s6;s7;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s24;s25;/rC:-.5874,-1.6485,0;-1.571,-1.8288,0;-.9507,3.5984,0;-.311,4.367,0;-1.6938,8.1204,0;1.3099,.4988,0;1.7572,0,0;;.8934,-.5038,0;0,1.018,0;.8786,1.5322,0;-3.585,-7.4807,0;-.605,2.6601,0;-.6567,5.3053,0;-1.3481,7.182,0;-3.2493,-6.5387,0;-1.0024,6.2437,0;-2.9137,-5.5967,0;-2.578,-4.6547,0;-2.2423,-3.7127,0;-1.9067,-2.7708,0;-1.054,8.8889,0;1.7572,1.018,0;-2.6793,8.2901,0;-2.8487,-2.4351,0;-.2634,-2.0293,0;-1.895,-1.4479,0;-1.4435,3.6833,0;.1818,4.2821,0;1.7061,.8038,0;1.7066,.1945,0;2.2495,.0875,0;1.9296,-.4693,0;-.4927,.0852,0;.897,-1.0038,0;-.4922,.9302,0;.8786,2.0322,0;-4.056,-7.3128,0;-3.7528,-7.9517,0;-3.114,-7.6485,0;-.1358,2.833,0;-1.0742,2.4872,0;-1.1258,5.1325,0;-.1875,5.4782,0;-.8789,7.3549,0;-1.8173,7.0092,0;-2.7783,-6.7065,0;-3.7203,-6.3708,0;-1.4716,6.0708,0;-.5332,6.4165,0;-2.4427,-5.7645,0;-3.3847,-5.4289,0;-2.107,-4.8225,0;-3.049,-4.4869,0;-1.7714,-3.8806,0;-2.7133,-3.5449,0;-1.4357,-2.9386,0;-2.8522,8.7593,0;-2.9388,-1.9433,0;

Duplicates ChEBI190660

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190660.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190660.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190660.sdf

Formula	C₂₁H₃₄O₄
MW	350.5
InChIKey	DJKDIKIDYDXHDD-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	60
Rotat_Bonds	14
Unbranched_Chain	6
Chiral_Centers	5
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.07
logP	4.3361
PSA	66.76
MR	101.904
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-187.6506
PM7_Total_Energy_ev	-4219.96108
PM7_Electronic_Energy_ev	-36129.9274
PM7_Dipole_Debye	0.71863
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.774
PM7_LUMO_Energy_ev	0.455
PM7_COSMO_Area_square_ang	392.53
PM7_COSMO_Volue_cubic_ang	488.17
PM7_Electron_Affinity_ev	-0.455
PM7_Ionization_Energy_ev	9.774
PM7_Energy_Gap_ev	10.229
PM7_Global_Hardness_ev	5.1145
PM7_Global_Softness_ev	0.19552253397204028
PM7_Chemical_Potential_ev	-4.6595
PM7_Electronigativity_ev	4.6595
PM7_Back_Donation_Energy_ev	-1.278625
PM7_Electrophilicity_ev	2.1224890262977807
OPENEYE_Name	(~{Z})-7-[(1~{S},4~{R},5~{S},6~{R})-5-[(~{E},3~{S})-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-6-yl]hept-5-enoic acid
SMILES	C(=CC(CCCCC)O)C1C2CC(C1CC=CCCCC(=O)O)OC2
Canonical_SMILES	CCCCC[C@@H](/C=C/[C@H]1[C@@H]2CO[C@H]([C@@H]1C/C=CCCCC(=O)O)C2)O
InChI	1/C21H34O4/c1-2-3-6-9-17(22)12-13-18-16-14-20(25-15-16)19(18)10-7-4-5-8-11-21(23)24/h4,7,12-13,16-20,22H,2-3,5-6,8-11,14-15H2,1H3,(H,23,24)/f/h23H
InChI_3D	1S/C21H34O4/c1-2-3-6-9-17(22)12-13-18-16-14-20(25-15-16)19(18)10-7-4-5-8-11-21(23)24/h4,7,12-13,16-20,22H,2-3,5-6,8-11,14-15H2,1H3,(H,23,24)/b7-4-,13-12+/t16-,17-,18-,19+,20-/m0/s1
AuxInfo	1/1/N:12,16,18,4,14,19,3,17,20,13,15,2,1,6,7,9,21,8,10,11,5,25,22,24,23/E:(23,24)/F:12,16,18,4,14,19,3,17,20,13,15,2,1,6,7,9,21,8,10,11,5,25,24,22,23/rA:59cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;s1;s6s7s8;s8;s6s10;;s3s10;s4;s5;s12;s14s15;s16;s18;s19;s2s20;d5;s7s11;s5;s21;s1;s2;s3;s4;s6;s6;s7;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s24;s25;/rC:-.5874,-1.6485,0;-1.571,-1.8288,0;-.9507,3.5984,0;-.311,4.367,0;-1.6938,8.1204,0;1.3099,.4988,0;1.7572,0,0;;.8934,-.5038,0;0,1.018,0;.8786,1.5322,0;-3.585,-7.4807,0;-.605,2.6601,0;-.6567,5.3053,0;-1.3481,7.182,0;-3.2493,-6.5387,0;-1.0024,6.2437,0;-2.9137,-5.5967,0;-2.578,-4.6547,0;-2.2423,-3.7127,0;-1.9067,-2.7708,0;-1.054,8.8889,0;1.7572,1.018,0;-2.6793,8.2901,0;-2.8487,-2.4351,0;-.2634,-2.0293,0;-1.895,-1.4479,0;-1.4435,3.6833,0;.1818,4.2821,0;1.7061,.8038,0;1.7066,.1945,0;2.2495,.0875,0;1.9296,-.4693,0;-.4927,.0852,0;.897,-1.0038,0;-.4922,.9302,0;.8786,2.0322,0;-4.056,-7.3128,0;-3.7528,-7.9517,0;-3.114,-7.6485,0;-.1358,2.833,0;-1.0742,2.4872,0;-1.1258,5.1325,0;-.1875,5.4782,0;-.8789,7.3549,0;-1.8173,7.0092,0;-2.7783,-6.7065,0;-3.7203,-6.3708,0;-1.4716,6.0708,0;-.5332,6.4165,0;-2.4427,-5.7645,0;-3.3847,-5.4289,0;-2.107,-4.8225,0;-3.049,-4.4869,0;-1.7714,-3.8806,0;-2.7133,-3.5449,0;-1.4357,-2.9386,0;-2.8522,8.7593,0;-2.9388,-1.9433,0;
Duplicates	ChEBI190660
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190660.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190660.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190660.sdf