CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188080_s0 (102445)

Formula C₂₃H₄₂O₄

MW 382.58

InChIKey XVZNKFOXXKMPCH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 27

Number_Rings 0

Number_Bonds 68

Rotat_Bonds 18

Unbranched_Chain 9

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 7.21

logP 6.6981

PSA 44.76

MR 115.22

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -170.70341

PM7_Total_Energy_ev -4571.91351

PM7_Electronic_Energy_ev -42219.80058

PM7_Dipole_Debye 2.46079

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.834

PM7_LUMO_Energy_ev 0.3

PM7_COSMO_Area_square_ang 438.69

PM7_COSMO_Volue_cubic_ang 564.95

PM7_Electron_Affinity_ev -0.3

PM7_Ionization_Energy_ev 8.834

PM7_Energy_Gap_ev 9.134

PM7_Global_Hardness_ev 4.567

PM7_Global_Softness_ev 0.21896211955331726

PM7_Chemical_Potential_ev -4.267

PM7_Electronigativity_ev 4.267

PM7_Back_Donation_Energy_ev -1.14175

PM7_Electrophilicity_ev 1.9933532953798994

OPENEYE_Name methyl (9~{S},10~{E},12~{E})-9-~{tert}-butylperoxyoctadeca-10,12-dienoate

SMILES C(=CCCCCC)C=CC(CCCCCCCC(=O)OC)OOC(C)(C)C

Canonical_SMILES CCCCC/C=C/C=C/[C@@H](OOC(C)(C)C)CCCCCCCC(=O)OC

InChI 1/C23H42O4/c1-6-7-8-9-10-12-15-18-21(26-27-23(2,3)4)19-16-13-11-14-17-20-22(24)25-5/h10,12,15,18,21H,6-9,11,13-14,16-17,19-20H2,1-5H3

InChI_3D 1S/C23H42O4/c1-6-7-8-9-10-12-15-18-21(26-27-23(2,3)4)19-16-13-11-14-17-20-22(24)25-5/h10,12,15,18,21H,6-9,11,13-14,16-17,19-20H2,1-5H3/b12-10+,18-15+/t21-/m1/s1

AuxInfo 1/0/N:6,7,8,9,10,13,16,14,11,3,18,1,19,17,2,20,15,4,21,12,22,5,23,24,25,26,27/E:(2,3,4)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;;;;;s3;s5;s6;s11;s12;s13s14;s15;s17;s18;s19;s20;s4s21;s7s8s9;d5;s5s10;s22;s23s26;s1;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;9,-1.7321,0;2,5.1962,0;.134,-5.2321,0;1.134,-4.2321,0;-.866,-4.2321,0;10.5,-2.5981,0;0,1.7321,0;8,-1.7321,0;1.5,4.3301,0;.5,2.5981,0;7,-1.7321,0;1,3.4641,0;6,-1.7321,0;5,-1.7321,0;4,-1.7321,0;3,-1.7321,0;2,-1.7321,0;1,-1.7321,0;.134,-4.2321,0;9.5,-.866,0;9.5,-2.5981,0;1,-2.7321,0;.134,-3.2321,0;.5,0,0;-1,-.866,0;-1,.866,0;-.25,-2.1651,0;1.567,5.4462,0;2.433,4.9462,0;2.25,5.6292,0;-.366,-5.2321,0;.634,-5.2321,0;.134,-5.7321,0;1.134,-4.7321,0;1.134,-3.7321,0;1.634,-4.2321,0;-.866,-4.7321,0;-.866,-3.7321,0;-1.366,-4.2321,0;10.5,-3.0981,0;10.5,-2.0981,0;11,-2.5981,0;-.433,1.9821,0;.433,1.4821,0;8,-1.2321,0;8,-2.2321,0;1.933,4.0801,0;1.067,4.5801,0;.067,2.8481,0;.933,2.3481,0;7,-1.2321,0;7,-2.2321,0;1.433,3.2141,0;.567,3.7141,0;6,-1.2321,0;6,-2.2321,0;5,-1.2321,0;5,-2.2321,0;4,-1.2321,0;4,-2.2321,0;3,-1.2321,0;3,-2.2321,0;2,-1.2321,0;2,-2.2321,0;1,-1.2321,0;

Duplicates ChEBI188080_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188080_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188080_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188080_s0.sdf

Formula	C₂₃H₄₂O₄
MW	382.58
InChIKey	XVZNKFOXXKMPCH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	27
Number_Rings	0
Number_Bonds	68
Rotat_Bonds	18
Unbranched_Chain	9
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	7.21
logP	6.6981
PSA	44.76
MR	115.22
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-170.70341
PM7_Total_Energy_ev	-4571.91351
PM7_Electronic_Energy_ev	-42219.80058
PM7_Dipole_Debye	2.46079
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.834
PM7_LUMO_Energy_ev	0.3
PM7_COSMO_Area_square_ang	438.69
PM7_COSMO_Volue_cubic_ang	564.95
PM7_Electron_Affinity_ev	-0.3
PM7_Ionization_Energy_ev	8.834
PM7_Energy_Gap_ev	9.134
PM7_Global_Hardness_ev	4.567
PM7_Global_Softness_ev	0.21896211955331726
PM7_Chemical_Potential_ev	-4.267
PM7_Electronigativity_ev	4.267
PM7_Back_Donation_Energy_ev	-1.14175
PM7_Electrophilicity_ev	1.9933532953798994
OPENEYE_Name	methyl (9~{S},10~{E},12~{E})-9-~{tert}-butylperoxyoctadeca-10,12-dienoate
SMILES	C(=CCCCCC)C=CC(CCCCCCCC(=O)OC)OOC(C)(C)C
Canonical_SMILES	CCCCC/C=C/C=C/[C@@H](OOC(C)(C)C)CCCCCCCC(=O)OC
InChI	1/C23H42O4/c1-6-7-8-9-10-12-15-18-21(26-27-23(2,3)4)19-16-13-11-14-17-20-22(24)25-5/h10,12,15,18,21H,6-9,11,13-14,16-17,19-20H2,1-5H3
InChI_3D	1S/C23H42O4/c1-6-7-8-9-10-12-15-18-21(26-27-23(2,3)4)19-16-13-11-14-17-20-22(24)25-5/h10,12,15,18,21H,6-9,11,13-14,16-17,19-20H2,1-5H3/b12-10+,18-15+/t21-/m1/s1
AuxInfo	1/0/N:6,7,8,9,10,13,16,14,11,3,18,1,19,17,2,20,15,4,21,12,22,5,23,24,25,26,27/E:(2,3,4)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;;;;;s3;s5;s6;s11;s12;s13s14;s15;s17;s18;s19;s20;s4s21;s7s8s9;d5;s5s10;s22;s23s26;s1;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;9,-1.7321,0;2,5.1962,0;.134,-5.2321,0;1.134,-4.2321,0;-.866,-4.2321,0;10.5,-2.5981,0;0,1.7321,0;8,-1.7321,0;1.5,4.3301,0;.5,2.5981,0;7,-1.7321,0;1,3.4641,0;6,-1.7321,0;5,-1.7321,0;4,-1.7321,0;3,-1.7321,0;2,-1.7321,0;1,-1.7321,0;.134,-4.2321,0;9.5,-.866,0;9.5,-2.5981,0;1,-2.7321,0;.134,-3.2321,0;.5,0,0;-1,-.866,0;-1,.866,0;-.25,-2.1651,0;1.567,5.4462,0;2.433,4.9462,0;2.25,5.6292,0;-.366,-5.2321,0;.634,-5.2321,0;.134,-5.7321,0;1.134,-4.7321,0;1.134,-3.7321,0;1.634,-4.2321,0;-.866,-4.7321,0;-.866,-3.7321,0;-1.366,-4.2321,0;10.5,-3.0981,0;10.5,-2.0981,0;11,-2.5981,0;-.433,1.9821,0;.433,1.4821,0;8,-1.2321,0;8,-2.2321,0;1.933,4.0801,0;1.067,4.5801,0;.067,2.8481,0;.933,2.3481,0;7,-1.2321,0;7,-2.2321,0;1.433,3.2141,0;.567,3.7141,0;6,-1.2321,0;6,-2.2321,0;5,-1.2321,0;5,-2.2321,0;4,-1.2321,0;4,-2.2321,0;3,-1.2321,0;3,-2.2321,0;2,-1.2321,0;2,-2.2321,0;1,-1.2321,0;
Duplicates	ChEBI188080_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188080_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188080_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188080_s0.sdf