CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190111_s0 (104203)

Formula C₁₉H₃₂O₆

MW 356.46

InChIKey GIYLADJCFNKDBC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 25

Number_Rings 0

Number_Bonds 56

Rotat_Bonds 18

Unbranched_Chain 7

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.29

logP 4.6851

PSA 85.22

MR 98.6236

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.20787

PM7_Total_Energy_ev -4532.11349

PM7_Electronic_Energy_ev -33175.73236

PM7_Dipole_Debye 3.95144

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.315

PM7_LUMO_Energy_ev -0.248

PM7_COSMO_Area_square_ang 450.89

PM7_COSMO_Volue_cubic_ang 477.26

PM7_Electron_Affinity_ev 0.248

PM7_Ionization_Energy_ev 9.315

PM7_Energy_Gap_ev 9.067

PM7_Global_Hardness_ev 4.5335

PM7_Global_Softness_ev 0.22058012573067168

PM7_Chemical_Potential_ev -4.7815

PM7_Electronigativity_ev 4.7815

PM7_Back_Donation_Energy_ev -1.133375

PM7_Electrophilicity_ev 2.52153328002647

OPENEYE_Name methyl (9~{S},10~{E},12~{S},13~{E},15~{Z})-9,12-dihydroperoxyoctadeca-10,13,15-trienoate

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

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

InChI 1/C19H32O6/c1-3-4-5-9-12-17(24-21)15-16-18(25-22)13-10-7-6-8-11-14-19(20)23-2/h4-5,9,12,15-18,21-22H,3,6-8,10-11,13-14H2,1-2H3

InChI_3D 1S/C19H32O6/c1-3-4-5-9-12-17(24-21)15-16-18(25-22)13-10-7-6-8-11-14-19(20)23-2/h4-5,9,12,15-18,21-22H,3,6-8,10-11,13-14H2,1-2H3/b5-4-,12-9+,16-15+/t17-,18-/m0/s1

AuxInfo 1/0/N:8,9,10,3,1,14,15,13,2,16,12,4,17,11,5,6,18,19,7,20,21,22,23,24,25/rA:57cCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;;;s3s8;s7;s11;s12;s13;s14;s15;s16;s4s5;s6s17;d7;;;s7s9;s18s21;s19s22;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;s19;s21;s22;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;2,-1.7321,0;2.5,-.866,0;11.5,-.866,0;-2.5,.866,0;13,-1.7321,0;-1.5,.866,0;10.5,-.866,0;9.5,-.866,0;8.5,-.866,0;7.5,-.866,0;6.5,-.866,0;5.5,-.866,0;4.5,-.866,0;1,-1.7321,0;3.5,-.866,0;12,0,0;1.866,-3.2321,0;4.366,-2.366,0;12,-1.7321,0;1,-2.7321,0;3.5,-1.866,0;.5,0,0;-1,-.866,0;-.25,1.299,0;-.25,-2.1651,0;2.25,-2.1651,0;2.25,-.433,0;-2.5,.366,0;-2.5,1.366,0;-3,.866,0;13,-2.2321,0;13,-1.2321,0;13.5,-1.7321,0;-1.5,1.366,0;-1.5,.366,0;10.5,-.366,0;10.5,-1.366,0;9.5,-.366,0;9.5,-1.366,0;8.5,-.366,0;8.5,-1.366,0;7.5,-.366,0;7.5,-1.366,0;6.5,-.366,0;6.5,-1.366,0;5.5,-.366,0;5.5,-1.366,0;4.5,-.366,0;4.5,-1.366,0;1,-1.2321,0;3.5,-.366,0;1.866,-3.7321,0;4.366,-2.866,0;

Duplicates ChEBI190111_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190111_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190111_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190111_s0.sdf

Formula	C₁₉H₃₂O₆
MW	356.46
InChIKey	GIYLADJCFNKDBC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	25
Number_Rings	0
Number_Bonds	56
Rotat_Bonds	18
Unbranched_Chain	7
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.29
logP	4.6851
PSA	85.22
MR	98.6236
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.20787
PM7_Total_Energy_ev	-4532.11349
PM7_Electronic_Energy_ev	-33175.73236
PM7_Dipole_Debye	3.95144
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.315
PM7_LUMO_Energy_ev	-0.248
PM7_COSMO_Area_square_ang	450.89
PM7_COSMO_Volue_cubic_ang	477.26
PM7_Electron_Affinity_ev	0.248
PM7_Ionization_Energy_ev	9.315
PM7_Energy_Gap_ev	9.067
PM7_Global_Hardness_ev	4.5335
PM7_Global_Softness_ev	0.22058012573067168
PM7_Chemical_Potential_ev	-4.7815
PM7_Electronigativity_ev	4.7815
PM7_Back_Donation_Energy_ev	-1.133375
PM7_Electrophilicity_ev	2.52153328002647
OPENEYE_Name	methyl (9~{S},10~{E},12~{S},13~{E},15~{Z})-9,12-dihydroperoxyoctadeca-10,13,15-trienoate
SMILES	C(=CCC)C=CC(C=CC(CCCCCCCC(=O)OC)OO)OO
Canonical_SMILES	CC/C=CC=C[C@@H](/C=C/[C@H](CCCCCCCC(=O)OC)OO)OO
InChI	1/C19H32O6/c1-3-4-5-9-12-17(24-21)15-16-18(25-22)13-10-7-6-8-11-14-19(20)23-2/h4-5,9,12,15-18,21-22H,3,6-8,10-11,13-14H2,1-2H3
InChI_3D	1S/C19H32O6/c1-3-4-5-9-12-17(24-21)15-16-18(25-22)13-10-7-6-8-11-14-19(20)23-2/h4-5,9,12,15-18,21-22H,3,6-8,10-11,13-14H2,1-2H3/b5-4-,12-9+,16-15+/t17-,18-/m0/s1
AuxInfo	1/0/N:8,9,10,3,1,14,15,13,2,16,12,4,17,11,5,6,18,19,7,20,21,22,23,24,25/rA:57cCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;;;s3s8;s7;s11;s12;s13;s14;s15;s16;s4s5;s6s17;d7;;;s7s9;s18s21;s19s22;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;s19;s21;s22;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;2,-1.7321,0;2.5,-.866,0;11.5,-.866,0;-2.5,.866,0;13,-1.7321,0;-1.5,.866,0;10.5,-.866,0;9.5,-.866,0;8.5,-.866,0;7.5,-.866,0;6.5,-.866,0;5.5,-.866,0;4.5,-.866,0;1,-1.7321,0;3.5,-.866,0;12,0,0;1.866,-3.2321,0;4.366,-2.366,0;12,-1.7321,0;1,-2.7321,0;3.5,-1.866,0;.5,0,0;-1,-.866,0;-.25,1.299,0;-.25,-2.1651,0;2.25,-2.1651,0;2.25,-.433,0;-2.5,.366,0;-2.5,1.366,0;-3,.866,0;13,-2.2321,0;13,-1.2321,0;13.5,-1.7321,0;-1.5,1.366,0;-1.5,.366,0;10.5,-.366,0;10.5,-1.366,0;9.5,-.366,0;9.5,-1.366,0;8.5,-.366,0;8.5,-1.366,0;7.5,-.366,0;7.5,-1.366,0;6.5,-.366,0;6.5,-1.366,0;5.5,-.366,0;5.5,-1.366,0;4.5,-.366,0;4.5,-1.366,0;1,-1.2321,0;3.5,-.366,0;1.866,-3.7321,0;4.366,-2.866,0;
Duplicates	ChEBI190111_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190111_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190111_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190111_s0.sdf