CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187053_s0 (101510)

Formula C₁₉H₃₂O₄

MW 324.46

InChIKey JZABNNCYXIODDU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 23

Number_Rings 0

Number_Bonds 54

Rotat_Bonds 16

Unbranched_Chain 8

Chiral_Centers 1

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 3.8

logP 5.217

PSA 55.76

MR 95.9668

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.71031

PM7_Total_Energy_ev -3944.24944

PM7_Electronic_Energy_ev -31312.88217

PM7_Dipole_Debye 3.48855

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.497

PM7_LUMO_Energy_ev 0.461

PM7_COSMO_Area_square_ang 381.71

PM7_COSMO_Volue_cubic_ang 463.68

PM7_Electron_Affinity_ev -0.461

PM7_Ionization_Energy_ev 9.497

PM7_Energy_Gap_ev 9.958

PM7_Global_Hardness_ev 4.979

PM7_Global_Softness_ev 0.2008435428800964

PM7_Chemical_Potential_ev -4.518

PM7_Electronigativity_ev 4.518

PM7_Back_Donation_Energy_ev -1.24475

PM7_Electrophilicity_ev 2.0498417352882106

OPENEYE_Name methyl (8~{E},10~{R},12~{Z},15~{Z})-10-hydroperoxyoctadeca-8,12,15-trienoate

SMILES C(=CCC)CC=CCC(C=CCCCCCCC(=O)OC)OO

Canonical_SMILES CC/C=CC/C=CC[C@H](/C=C/CCCCCCC(=O)OC)OO

InChI 1/C19H32O4/c1-3-4-5-6-9-12-15-18(23-21)16-13-10-7-8-11-14-17-19(20)22-2/h4-5,9,12-13,16,18,21H,3,6-8,10-11,14-15,17H2,1-2H3

InChI_3D 1S/C19H32O4/c1-3-4-5-6-9-12-15-18(23-21)16-13-10-7-8-11-14-17-19(20)22-2/h4-5,9,12-13,16,18,21H,3,6-8,10-11,14-15,17H2,1-2H3/b5-4-,12-9-,16-13+/t18-/m1/s1

AuxInfo 1/0/N:8,9,11,3,1,10,15,17,2,12,18,4,5,16,13,6,14,19,7,20,21,22,23/rA:55cCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;s1s2;s3s8;s5;s4;s7;s12;s14;s15;s16s17;s6s13;d7;;s7s9;s19s21;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-1.5,6.0622,0;-2,5.1962,0;-5,12.1244,0;.5,-2.5981,0;-6.5,12.9904,0;-.5,.866,0;0,-1.7321,0;-2,6.9282,0;-1,3.4641,0;-4.5,11.2583,0;-2.5,7.7942,0;-4,10.3923,0;-3,8.6603,0;-3.5,9.5263,0;-1.5,4.3301,0;-4.5,12.9904,0;.2321,4.3301,0;-6,12.1244,0;-.634,4.8301,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;-1,6.0622,0;-2.5,5.1962,0;.067,-2.8481,0;.933,-2.3481,0;.75,-3.0311,0;-6.933,12.7404,0;-6.067,13.2404,0;-6.75,13.4234,0;-.933,.616,0;-.067,1.116,0;-.433,-1.9821,0;.433,-1.4821,0;-2.433,6.6782,0;-1.567,7.1782,0;-1.433,3.2141,0;-.567,3.7141,0;-4.067,11.5083,0;-4.933,11.0083,0;-2.933,7.5442,0;-2.067,8.0442,0;-3.567,10.6423,0;-4.433,10.1423,0;-3.433,8.4103,0;-2.567,8.9103,0;-3.067,9.7763,0;-3.933,9.2763,0;-1.933,4.0801,0;.6651,4.5801,0;

Duplicates ChEBI187053_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187053_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187053_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187053_s0.sdf

Formula	C₁₉H₃₂O₄
MW	324.46
InChIKey	JZABNNCYXIODDU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	23
Number_Rings	0
Number_Bonds	54
Rotat_Bonds	16
Unbranched_Chain	8
Chiral_Centers	1
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	3.8
logP	5.217
PSA	55.76
MR	95.9668
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.71031
PM7_Total_Energy_ev	-3944.24944
PM7_Electronic_Energy_ev	-31312.88217
PM7_Dipole_Debye	3.48855
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.497
PM7_LUMO_Energy_ev	0.461
PM7_COSMO_Area_square_ang	381.71
PM7_COSMO_Volue_cubic_ang	463.68
PM7_Electron_Affinity_ev	-0.461
PM7_Ionization_Energy_ev	9.497
PM7_Energy_Gap_ev	9.958
PM7_Global_Hardness_ev	4.979
PM7_Global_Softness_ev	0.2008435428800964
PM7_Chemical_Potential_ev	-4.518
PM7_Electronigativity_ev	4.518
PM7_Back_Donation_Energy_ev	-1.24475
PM7_Electrophilicity_ev	2.0498417352882106
OPENEYE_Name	methyl (8~{E},10~{R},12~{Z},15~{Z})-10-hydroperoxyoctadeca-8,12,15-trienoate
SMILES	C(=CCC)CC=CCC(C=CCCCCCCC(=O)OC)OO
Canonical_SMILES	CC/C=CC/C=CC[C@H](/C=C/CCCCCCC(=O)OC)OO
InChI	1/C19H32O4/c1-3-4-5-6-9-12-15-18(23-21)16-13-10-7-8-11-14-17-19(20)22-2/h4-5,9,12-13,16,18,21H,3,6-8,10-11,14-15,17H2,1-2H3
InChI_3D	1S/C19H32O4/c1-3-4-5-6-9-12-15-18(23-21)16-13-10-7-8-11-14-17-19(20)22-2/h4-5,9,12-13,16,18,21H,3,6-8,10-11,14-15,17H2,1-2H3/b5-4-,12-9-,16-13+/t18-/m1/s1
AuxInfo	1/0/N:8,9,11,3,1,10,15,17,2,12,18,4,5,16,13,6,14,19,7,20,21,22,23/rA:55cCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;s1s2;s3s8;s5;s4;s7;s12;s14;s15;s16s17;s6s13;d7;;s7s9;s19s21;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-1.5,6.0622,0;-2,5.1962,0;-5,12.1244,0;.5,-2.5981,0;-6.5,12.9904,0;-.5,.866,0;0,-1.7321,0;-2,6.9282,0;-1,3.4641,0;-4.5,11.2583,0;-2.5,7.7942,0;-4,10.3923,0;-3,8.6603,0;-3.5,9.5263,0;-1.5,4.3301,0;-4.5,12.9904,0;.2321,4.3301,0;-6,12.1244,0;-.634,4.8301,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;-1,6.0622,0;-2.5,5.1962,0;.067,-2.8481,0;.933,-2.3481,0;.75,-3.0311,0;-6.933,12.7404,0;-6.067,13.2404,0;-6.75,13.4234,0;-.933,.616,0;-.067,1.116,0;-.433,-1.9821,0;.433,-1.4821,0;-2.433,6.6782,0;-1.567,7.1782,0;-1.433,3.2141,0;-.567,3.7141,0;-4.067,11.5083,0;-4.933,11.0083,0;-2.933,7.5442,0;-2.067,8.0442,0;-3.567,10.6423,0;-4.433,10.1423,0;-3.433,8.4103,0;-2.567,8.9103,0;-3.067,9.7763,0;-3.933,9.2763,0;-1.933,4.0801,0;.6651,4.5801,0;
Duplicates	ChEBI187053_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187053_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187053_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187053_s0.sdf