CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187614 (102029)

Formula C₂₁H₃₂O₄

MW 348.48

InChIKey TZZBJXZCAVSJCY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 57

Rotat_Bonds 15

Unbranched_Chain 8

Chiral_Centers 3

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.2

logP 4.2631

PSA 59.06

MR 102.583

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.61506

PM7_Total_Energy_ev -4190.55134

PM7_Electronic_Energy_ev -35218.68279

PM7_Dipole_Debye 5.11658

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.792

PM7_LUMO_Energy_ev 0.676

PM7_COSMO_Area_square_ang 382.32

PM7_COSMO_Volue_cubic_ang 494.87

PM7_Electron_Affinity_ev -0.676

PM7_Ionization_Energy_ev 9.792

PM7_Energy_Gap_ev 10.468

PM7_Global_Hardness_ev 5.234

PM7_Global_Softness_ev 0.19105846388995032

PM7_Chemical_Potential_ev -4.558

PM7_Electronigativity_ev 4.558

PM7_Back_Donation_Energy_ev -1.3085

PM7_Electrophilicity_ev 1.984654566297287

OPENEYE_Name methyl (5~{Z},8~{Z},10~{R})-10-hydroxy-10-[(2~{S},3~{S})-3-[(2~{Z},5~{Z})-octa-2,5-dienyl]oxiran-2-yl]deca-5,8-dienoate

SMILES C(=CCC1C(O1)C(C=CCC=CCCCC(=O)OC)O)CC=CCC

Canonical_SMILES CC/C=CC/C=CC[C@@H]1O[C@H]1[C@@H](/C=CC/C=CCCCC(=O)OC)O

InChI 1/C21H32O4/c1-3-4-5-6-10-13-16-19-21(25-19)18(22)15-12-9-7-8-11-14-17-20(23)24-2/h4-5,7-8,10,12-13,15,18-19,21-22H,3,6,9,11,14,16-17H2,1-2H3

InChI_3D 1S/C21H32O4/c1-3-4-5-6-10-13-16-19-21(25-19)18(22)15-12-9-7-8-11-14-17-20(23)24-2/h4-5,7-8,10,12-13,15,18-19,21-22H,3,6,9,11,14,16-17H2,1-2H3/b5-4-,8-7-,13-10-,15-12-/t18-,19+,21+/m1/s1

AuxInfo 1/0/N:12,13,17,6,2,14,3,7,15,1,18,4,5,20,8,16,19,21,10,9,11,24,22,25,23/rA:57cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;w1;w2;w3;w4;;;s10;;;s1s2;s3s4;s5s10;s6s12;s7;s9;s18s19;s8s11;d9;s10s11;s21;s9s13;s1;s2;s3;s4;s5;s6;s7;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s24;/rC:-1.4161,-3.0508,0;-1.7627,-5.0205,0;5.5253,.722,0;3.6455,.0393,0;-.4766,-2.7084,0;-2.7023,-5.3629,0;6.2909,.0787,0;2.8799,.6827,0;5.5935,-3.86,0;;1,0,0;-3.0489,-7.3326,0;4.4792,-5.1861,0;-1.5894,-4.0356,0;4.5854,.3807,0;-.3033,-1.7235,0;-2.8756,-6.3477,0;6.1166,-.906,0;5.7678,-2.8754,0;5.9422,-1.8907,0;1.9399,.3413,0;6.3591,-4.5034,0;.5,.8682,0;2.2813,-.5986,0;4.6535,-4.2014,0;-1.7993,-2.7295,0;-1.3796,-5.3418,0;5.6125,1.2144,0;3.5583,-.453,0;-.0934,-3.0296,0;-3.0854,-5.0416,0;6.7609,.2493,0;2.9671,1.175,0;-.47,.1707,0;1.0866,-.4924,0;-2.5564,-7.4192,0;-3.5413,-7.2459,0;-3.1355,-7.825,0;3.9868,-5.0989,0;4.9715,-5.2733,0;4.392,-5.6784,0;-1.097,-4.1223,0;-2.0818,-3.949,0;4.7561,-.0893,0;4.4147,.8506,0;-.7957,-1.6369,0;.1892,-1.8102,0;-2.3831,-6.4344,0;-3.368,-6.2611,0;5.6242,-.8188,0;6.6089,-.9932,0;6.2602,-2.9625,0;5.2755,-2.7882,0;5.4499,-1.8035,0;6.4345,-1.9779,0;1.7693,.8113,0;1.9596,-.9814,0;

Duplicates ChEBI187614;ChEBI187748

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187614.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187614.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187614.sdf

Formula	C₂₁H₃₂O₄
MW	348.48
InChIKey	TZZBJXZCAVSJCY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	57
Rotat_Bonds	15
Unbranched_Chain	8
Chiral_Centers	3
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.2
logP	4.2631
PSA	59.06
MR	102.583
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.61506
PM7_Total_Energy_ev	-4190.55134
PM7_Electronic_Energy_ev	-35218.68279
PM7_Dipole_Debye	5.11658
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.792
PM7_LUMO_Energy_ev	0.676
PM7_COSMO_Area_square_ang	382.32
PM7_COSMO_Volue_cubic_ang	494.87
PM7_Electron_Affinity_ev	-0.676
PM7_Ionization_Energy_ev	9.792
PM7_Energy_Gap_ev	10.468
PM7_Global_Hardness_ev	5.234
PM7_Global_Softness_ev	0.19105846388995032
PM7_Chemical_Potential_ev	-4.558
PM7_Electronigativity_ev	4.558
PM7_Back_Donation_Energy_ev	-1.3085
PM7_Electrophilicity_ev	1.984654566297287
OPENEYE_Name	methyl (5~{Z},8~{Z},10~{R})-10-hydroxy-10-[(2~{S},3~{S})-3-[(2~{Z},5~{Z})-octa-2,5-dienyl]oxiran-2-yl]deca-5,8-dienoate
SMILES	C(=CCC1C(O1)C(C=CCC=CCCCC(=O)OC)O)CC=CCC
Canonical_SMILES	CC/C=CC/C=CC[C@@H]1O[C@H]1[C@@H](/C=CC/C=CCCCC(=O)OC)O
InChI	1/C21H32O4/c1-3-4-5-6-10-13-16-19-21(25-19)18(22)15-12-9-7-8-11-14-17-20(23)24-2/h4-5,7-8,10,12-13,15,18-19,21-22H,3,6,9,11,14,16-17H2,1-2H3
InChI_3D	1S/C21H32O4/c1-3-4-5-6-10-13-16-19-21(25-19)18(22)15-12-9-7-8-11-14-17-20(23)24-2/h4-5,7-8,10,12-13,15,18-19,21-22H,3,6,9,11,14,16-17H2,1-2H3/b5-4-,8-7-,13-10-,15-12-/t18-,19+,21+/m1/s1
AuxInfo	1/0/N:12,13,17,6,2,14,3,7,15,1,18,4,5,20,8,16,19,21,10,9,11,24,22,25,23/rA:57cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;w1;w2;w3;w4;;;s10;;;s1s2;s3s4;s5s10;s6s12;s7;s9;s18s19;s8s11;d9;s10s11;s21;s9s13;s1;s2;s3;s4;s5;s6;s7;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s24;/rC:-1.4161,-3.0508,0;-1.7627,-5.0205,0;5.5253,.722,0;3.6455,.0393,0;-.4766,-2.7084,0;-2.7023,-5.3629,0;6.2909,.0787,0;2.8799,.6827,0;5.5935,-3.86,0;;1,0,0;-3.0489,-7.3326,0;4.4792,-5.1861,0;-1.5894,-4.0356,0;4.5854,.3807,0;-.3033,-1.7235,0;-2.8756,-6.3477,0;6.1166,-.906,0;5.7678,-2.8754,0;5.9422,-1.8907,0;1.9399,.3413,0;6.3591,-4.5034,0;.5,.8682,0;2.2813,-.5986,0;4.6535,-4.2014,0;-1.7993,-2.7295,0;-1.3796,-5.3418,0;5.6125,1.2144,0;3.5583,-.453,0;-.0934,-3.0296,0;-3.0854,-5.0416,0;6.7609,.2493,0;2.9671,1.175,0;-.47,.1707,0;1.0866,-.4924,0;-2.5564,-7.4192,0;-3.5413,-7.2459,0;-3.1355,-7.825,0;3.9868,-5.0989,0;4.9715,-5.2733,0;4.392,-5.6784,0;-1.097,-4.1223,0;-2.0818,-3.949,0;4.7561,-.0893,0;4.4147,.8506,0;-.7957,-1.6369,0;.1892,-1.8102,0;-2.3831,-6.4344,0;-3.368,-6.2611,0;5.6242,-.8188,0;6.6089,-.9932,0;6.2602,-2.9625,0;5.2755,-2.7882,0;5.4499,-1.8035,0;6.4345,-1.9779,0;1.7693,.8113,0;1.9596,-.9814,0;
Duplicates	ChEBI187614;ChEBI187748
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187614.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187614.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187614.sdf