CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186941_s0 (101413)

Formula C₁₉H₃₂O₄

MW 324.46

InChIKey GSDDTQBCPWWRBN-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 13

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 3.94

logP 5.217

PSA 55.76

MR 95.9668

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.64907

PM7_Total_Energy_ev -3944.27364

PM7_Electronic_Energy_ev -30545.27308

PM7_Dipole_Debye 4.16189

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.671

PM7_LUMO_Energy_ev 0.595

PM7_COSMO_Area_square_ang 392.41

PM7_COSMO_Volue_cubic_ang 461.29

PM7_Electron_Affinity_ev -0.595

PM7_Ionization_Energy_ev 9.671

PM7_Energy_Gap_ev 10.266

PM7_Global_Hardness_ev 5.133

PM7_Global_Softness_ev 0.1948178453146308

PM7_Chemical_Potential_ev -4.538

PM7_Electronigativity_ev 4.538

PM7_Back_Donation_Energy_ev -1.28325

PM7_Electrophilicity_ev 2.005985193843756

OPENEYE_Name methyl (9~{Z},12~{Z},15~{R},16~{E})-15-hydroperoxyoctadeca-9,12,16-trienoate

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

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

InChI 1/C19H32O4/c1-3-15-18(23-21)16-13-11-9-7-5-4-6-8-10-12-14-17-19(20)22-2/h3,5,7,11,13,15,18,21H,4,6,8-10,12,14,16-17H2,1-2H3

InChI_3D 1S/C19H32O4/c1-3-15-18(23-21)16-13-11-9-7-5-4-6-8-10-12-14-17-19(20)22-2/h3,5,7,11,13,15,18,21H,4,6,8-10,12,14,16-17H2,1-2H3/b7-5-,13-11-,15-3+/t18-/m0/s1

AuxInfo 1/0/N:8,9,1,11,4,14,2,16,10,18,3,17,5,15,6,12,13,19,7,20,21,22,23/rA:55cCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;w2;w3;w1;;s1;;s2s3;s4;s5;s7;s11;s13;s14;s15;s16s17;s6s12;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:;1.5,-6.0622,0;.5,-4.3301,0;1,-6.9282,0;1,-3.4641,0;-.5,-.866,0;5,-13.8564,0;-.5,.866,0;6.5,-14.7224,0;1,-5.1962,0;1.5,-7.7942,0;.5,-2.5981,0;4.5,-12.9904,0;2,-8.6603,0;4,-12.1244,0;2.5,-9.5263,0;3.5,-11.2583,0;3,-10.3923,0;0,-1.7321,0;4.5,-14.7224,0;1.7321,-1.7321,0;6,-13.8564,0;.866,-1.2321,0;.5,0,0;2,-6.0622,0;0,-4.3301,0;.5,-6.9282,0;1.5,-3.4641,0;-1,-.866,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;6.933,-14.4724,0;6.067,-14.9724,0;6.75,-15.1554,0;.567,-5.4462,0;1.433,-4.9462,0;1.933,-7.5442,0;1.067,-8.0442,0;.067,-2.8481,0;.933,-2.3481,0;4.067,-13.2404,0;4.933,-12.7404,0;2.433,-8.4103,0;1.567,-8.9103,0;3.567,-12.3744,0;4.433,-11.8744,0;2.933,-9.2763,0;2.067,-9.7763,0;3.067,-11.5083,0;3.933,-11.0083,0;3.433,-10.1423,0;2.567,-10.6423,0;-.433,-1.9821,0;2.1651,-1.4821,0;

Duplicates ChEBI186941_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186941_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186941_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186941_s0.sdf

Formula	C₁₉H₃₂O₄
MW	324.46
InChIKey	GSDDTQBCPWWRBN-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	13
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	3.94
logP	5.217
PSA	55.76
MR	95.9668
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.64907
PM7_Total_Energy_ev	-3944.27364
PM7_Electronic_Energy_ev	-30545.27308
PM7_Dipole_Debye	4.16189
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.671
PM7_LUMO_Energy_ev	0.595
PM7_COSMO_Area_square_ang	392.41
PM7_COSMO_Volue_cubic_ang	461.29
PM7_Electron_Affinity_ev	-0.595
PM7_Ionization_Energy_ev	9.671
PM7_Energy_Gap_ev	10.266
PM7_Global_Hardness_ev	5.133
PM7_Global_Softness_ev	0.1948178453146308
PM7_Chemical_Potential_ev	-4.538
PM7_Electronigativity_ev	4.538
PM7_Back_Donation_Energy_ev	-1.28325
PM7_Electrophilicity_ev	2.005985193843756
OPENEYE_Name	methyl (9~{Z},12~{Z},15~{R},16~{E})-15-hydroperoxyoctadeca-9,12,16-trienoate
SMILES	C(=CC(CC=CCC=CCCCCCCCC(=O)OC)OO)C
Canonical_SMILES	C/C=C/[C@@H](C/C=CC/C=CCCCCCCCC(=O)OC)OO
InChI	1/C19H32O4/c1-3-15-18(23-21)16-13-11-9-7-5-4-6-8-10-12-14-17-19(20)22-2/h3,5,7,11,13,15,18,21H,4,6,8-10,12,14,16-17H2,1-2H3
InChI_3D	1S/C19H32O4/c1-3-15-18(23-21)16-13-11-9-7-5-4-6-8-10-12-14-17-19(20)22-2/h3,5,7,11,13,15,18,21H,4,6,8-10,12,14,16-17H2,1-2H3/b7-5-,13-11-,15-3+/t18-/m0/s1
AuxInfo	1/0/N:8,9,1,11,4,14,2,16,10,18,3,17,5,15,6,12,13,19,7,20,21,22,23/rA:55cCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;w2;w3;w1;;s1;;s2s3;s4;s5;s7;s11;s13;s14;s15;s16s17;s6s12;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:;1.5,-6.0622,0;.5,-4.3301,0;1,-6.9282,0;1,-3.4641,0;-.5,-.866,0;5,-13.8564,0;-.5,.866,0;6.5,-14.7224,0;1,-5.1962,0;1.5,-7.7942,0;.5,-2.5981,0;4.5,-12.9904,0;2,-8.6603,0;4,-12.1244,0;2.5,-9.5263,0;3.5,-11.2583,0;3,-10.3923,0;0,-1.7321,0;4.5,-14.7224,0;1.7321,-1.7321,0;6,-13.8564,0;.866,-1.2321,0;.5,0,0;2,-6.0622,0;0,-4.3301,0;.5,-6.9282,0;1.5,-3.4641,0;-1,-.866,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;6.933,-14.4724,0;6.067,-14.9724,0;6.75,-15.1554,0;.567,-5.4462,0;1.433,-4.9462,0;1.933,-7.5442,0;1.067,-8.0442,0;.067,-2.8481,0;.933,-2.3481,0;4.067,-13.2404,0;4.933,-12.7404,0;2.433,-8.4103,0;1.567,-8.9103,0;3.567,-12.3744,0;4.433,-11.8744,0;2.933,-9.2763,0;2.067,-9.7763,0;3.067,-11.5083,0;3.933,-11.0083,0;3.433,-10.1423,0;2.567,-10.6423,0;-.433,-1.9821,0;2.1651,-1.4821,0;
Duplicates	ChEBI186941_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186941_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186941_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186941_s0.sdf