CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186677 (101180)

Formula C₂₁H₃₆O₄

MW 352.51

InChIKey MYFQKXPELFRJRW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 25

Number_Rings 0

Number_Bonds 60

Rotat_Bonds 18

Unbranched_Chain 15

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.09

logP 4.9029

PSA 63.6

MR 104.76

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -209.45885

PM7_Total_Energy_ev -4247.51079

PM7_Electronic_Energy_ev -36768.02154

PM7_Dipole_Debye 3.2597

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.625

PM7_LUMO_Energy_ev -0.18

PM7_COSMO_Area_square_ang 393.39

PM7_COSMO_Volue_cubic_ang 520.17

PM7_Electron_Affinity_ev 0.18

PM7_Ionization_Energy_ev 9.625

PM7_Energy_Gap_ev 9.445

PM7_Global_Hardness_ev 4.7225

PM7_Global_Softness_ev 0.21175224986765484

PM7_Chemical_Potential_ev -4.9025

PM7_Electronigativity_ev 4.9025

PM7_Back_Donation_Energy_ev -1.180625

PM7_Electrophilicity_ev 2.544680386447856

OPENEYE_Name [(2~{R},5~{E},16~{E})-2-hydroxy-4-oxo-nonadeca-5,16-dienyl] acetate

SMILES C(=CCCCCCCCCCC=CCC)C(=O)CC(COC(=O)C)O

Canonical_SMILES CC/C=C/CCCCCCCCC/C=C/C(=O)C[C@H](COC(=O)C)O

InChI 1/C21H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)17-21(24)18-25-19(2)22/h4-5,15-16,21,24H,3,6-14,17-18H2,1-2H3

InChI_3D 1S/C21H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)17-21(24)18-25-19(2)22/h4-5,15-16,21,24H,3,6-14,17-18H2,1-2H3/b5-4+,16-15+/t21-/m1/s1

AuxInfo 1/0/N:8,7,10,3,4,11,14,16,18,19,17,15,13,9,2,1,12,20,6,5,21,23,22,24,25/rA:61cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;;s6;;s2;s3s8;s4;s5;s9;s11;s13;s14;s15;s16;s17s18;;s12s20;d5;d6;s21;s6s20;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s24;/rC:;-.5,-.866,0;4,-10.3923,0;4.5,-9.5263,0;-.5,.866,0;-5,1.7321,0;-4.5,2.5981,0;5,-12.1244,0;0,-1.7321,0;4.5,-11.2583,0;4,-8.6603,0;-1.5,.866,0;.5,-2.5981,0;3.5,-7.7942,0;1,-3.4641,0;3,-6.9282,0;1.5,-4.3301,0;2.5,-6.0622,0;2,-5.1962,0;-3.5,.866,0;-2.5,.866,0;0,1.7321,0;-6,1.732,0;-2.5,1.866,0;-4.5,.866,0;.5,0,0;-1,-.866,0;3.5,-10.3923,0;5,-9.5263,0;-4.933,2.8481,0;-4.067,2.3481,0;-4.25,3.0311,0;5.433,-11.8744,0;4.567,-12.3744,0;5.25,-12.5574,0;.433,-1.4821,0;-.433,-1.9821,0;4.933,-11.0083,0;4.067,-11.5083,0;3.567,-8.9103,0;4.433,-8.4103,0;-1.5,1.366,0;-1.5,.366,0;.933,-2.3481,0;.067,-2.8481,0;3.067,-8.0442,0;3.933,-7.5442,0;1.433,-3.2141,0;.567,-3.7141,0;2.567,-7.1782,0;3.433,-6.6782,0;1.933,-4.0801,0;1.067,-4.5801,0;2.067,-6.3122,0;2.933,-5.8122,0;2.433,-4.9462,0;1.567,-5.4462,0;-3.5,1.366,0;-3.5,.366,0;-2.5,.366,0;-2.067,2.116,0;

Duplicates ChEBI186677

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186677.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186677.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186677.sdf

Formula	C₂₁H₃₆O₄
MW	352.51
InChIKey	MYFQKXPELFRJRW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	25
Number_Rings	0
Number_Bonds	60
Rotat_Bonds	18
Unbranched_Chain	15
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.09
logP	4.9029
PSA	63.6
MR	104.76
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-209.45885
PM7_Total_Energy_ev	-4247.51079
PM7_Electronic_Energy_ev	-36768.02154
PM7_Dipole_Debye	3.2597
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.625
PM7_LUMO_Energy_ev	-0.18
PM7_COSMO_Area_square_ang	393.39
PM7_COSMO_Volue_cubic_ang	520.17
PM7_Electron_Affinity_ev	0.18
PM7_Ionization_Energy_ev	9.625
PM7_Energy_Gap_ev	9.445
PM7_Global_Hardness_ev	4.7225
PM7_Global_Softness_ev	0.21175224986765484
PM7_Chemical_Potential_ev	-4.9025
PM7_Electronigativity_ev	4.9025
PM7_Back_Donation_Energy_ev	-1.180625
PM7_Electrophilicity_ev	2.544680386447856
OPENEYE_Name	[(2~{R},5~{E},16~{E})-2-hydroxy-4-oxo-nonadeca-5,16-dienyl] acetate
SMILES	C(=CCCCCCCCCCC=CCC)C(=O)CC(COC(=O)C)O
Canonical_SMILES	CC/C=C/CCCCCCCCC/C=C/C(=O)C[C@H](COC(=O)C)O
InChI	1/C21H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)17-21(24)18-25-19(2)22/h4-5,15-16,21,24H,3,6-14,17-18H2,1-2H3
InChI_3D	1S/C21H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)17-21(24)18-25-19(2)22/h4-5,15-16,21,24H,3,6-14,17-18H2,1-2H3/b5-4+,16-15+/t21-/m1/s1
AuxInfo	1/0/N:8,7,10,3,4,11,14,16,18,19,17,15,13,9,2,1,12,20,6,5,21,23,22,24,25/rA:61cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;;s6;;s2;s3s8;s4;s5;s9;s11;s13;s14;s15;s16;s17s18;;s12s20;d5;d6;s21;s6s20;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s24;/rC:;-.5,-.866,0;4,-10.3923,0;4.5,-9.5263,0;-.5,.866,0;-5,1.7321,0;-4.5,2.5981,0;5,-12.1244,0;0,-1.7321,0;4.5,-11.2583,0;4,-8.6603,0;-1.5,.866,0;.5,-2.5981,0;3.5,-7.7942,0;1,-3.4641,0;3,-6.9282,0;1.5,-4.3301,0;2.5,-6.0622,0;2,-5.1962,0;-3.5,.866,0;-2.5,.866,0;0,1.7321,0;-6,1.732,0;-2.5,1.866,0;-4.5,.866,0;.5,0,0;-1,-.866,0;3.5,-10.3923,0;5,-9.5263,0;-4.933,2.8481,0;-4.067,2.3481,0;-4.25,3.0311,0;5.433,-11.8744,0;4.567,-12.3744,0;5.25,-12.5574,0;.433,-1.4821,0;-.433,-1.9821,0;4.933,-11.0083,0;4.067,-11.5083,0;3.567,-8.9103,0;4.433,-8.4103,0;-1.5,1.366,0;-1.5,.366,0;.933,-2.3481,0;.067,-2.8481,0;3.067,-8.0442,0;3.933,-7.5442,0;1.433,-3.2141,0;.567,-3.7141,0;2.567,-7.1782,0;3.433,-6.6782,0;1.933,-4.0801,0;1.067,-4.5801,0;2.067,-6.3122,0;2.933,-5.8122,0;2.433,-4.9462,0;1.567,-5.4462,0;-3.5,1.366,0;-3.5,.366,0;-2.5,.366,0;-2.067,2.116,0;
Duplicates	ChEBI186677
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186677.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186677.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186677.sdf