CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194415_s0 (107656)

Formula C₂₀H₃₃O₄

MW 337.48

InChIKey RMUNKRUHIXCOKZ-UDDVCPPONA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 58

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 57

Rotat_Bonds 18

Unbranched_Chain 10

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.76

logP 5.9088

PSA 66.76

MR 101.261

ABS 0.85

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.26518

PM7_Total_Energy_ev -4082.35415

PM7_Electronic_Energy_ev -31234.59847

PM7_Dipole_Debye 35.244

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.316

PM7_LUMO_Energy_ev 1.865

PM7_COSMO_Area_square_ang 416.79

PM7_COSMO_Volue_cubic_ang 482.18

PM7_Electron_Affinity_ev -1.865

PM7_Ionization_Energy_ev 4.316

PM7_Energy_Gap_ev 6.181

PM7_Global_Hardness_ev 3.0905

PM7_Global_Softness_ev 0.32357223750202235

PM7_Chemical_Potential_ev -1.2255

PM7_Electronigativity_ev 1.2255

PM7_Back_Donation_Energy_ev -0.772625

PM7_Electrophilicity_ev 0.2429785228927358

OPENEYE_Name (10~{E},12~{R},14~{Z},17~{Z})-12-hydroperoxyicosa-10,14,17-trienoate

SMILES C(=CCC)CC=CCC(C=CCCCCCCCCC(=O)[O-])OO

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

InChI 1/C20H34O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h3-4,10,13-14,17,19,23H,2,5-9,11-12,15-16,18H2,1H3,(H,21,22)/p-1/fC20H33O4/q-1

InChI_3D 1S/C20H34O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h3-4,10,13-14,17,19,23H,2,5-9,11-12,15-16,18H2,1H3,(H,21,22)/b4-3-,13-10-,17-14+/t19-/m1/s1

AuxInfo 1/1/N:8,10,3,1,9,16,18,14,19,2,11,17,4,5,15,12,6,13,20,7,21,22,23,24/E:(21,22)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;s1s2;s3s8;s5;s4;s7;s11;s13;s14;s15;s16;s17s18;s6s12;s7;d7;;s20s23;s1;s2;s3;s4;s5;s6;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;s23;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-1.5,6.0622,0;-2,5.1962,0;-6,13.8564,0;.5,-2.5981,0;-.5,.866,0;0,-1.7321,0;-2,6.9282,0;-1,3.4641,0;-5.5,12.9904,0;-2.5,7.7942,0;-5,12.1244,0;-3,8.6603,0;-4.5,11.2583,0;-3.5,9.5263,0;-4,10.3923,0;-1.5,4.3301,0;-7,13.8564,0;-5.5,14.7224,0;.2321,4.3301,0;-.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;-.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;-5.067,13.2404,0;-5.933,12.7404,0;-2.933,7.5442,0;-2.067,8.0442,0;-4.567,12.3744,0;-5.433,11.8744,0;-3.433,8.4103,0;-2.567,8.9103,0;-4.067,11.5083,0;-4.933,11.0083,0;-3.933,9.2763,0;-3.067,9.7763,0;-3.567,10.6423,0;-4.433,10.1423,0;-1.933,4.0801,0;.6651,4.5801,0;

Duplicates ChEBI194415_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194415_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194415_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194415_s0.sdf

Formula	C₂₀H₃₃O₄
MW	337.48
InChIKey	RMUNKRUHIXCOKZ-UDDVCPPONA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	58
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	57
Rotat_Bonds	18
Unbranched_Chain	10
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.76
logP	5.9088
PSA	66.76
MR	101.261
ABS	0.85
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.26518
PM7_Total_Energy_ev	-4082.35415
PM7_Electronic_Energy_ev	-31234.59847
PM7_Dipole_Debye	35.244
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.316
PM7_LUMO_Energy_ev	1.865
PM7_COSMO_Area_square_ang	416.79
PM7_COSMO_Volue_cubic_ang	482.18
PM7_Electron_Affinity_ev	-1.865
PM7_Ionization_Energy_ev	4.316
PM7_Energy_Gap_ev	6.181
PM7_Global_Hardness_ev	3.0905
PM7_Global_Softness_ev	0.32357223750202235
PM7_Chemical_Potential_ev	-1.2255
PM7_Electronigativity_ev	1.2255
PM7_Back_Donation_Energy_ev	-0.772625
PM7_Electrophilicity_ev	0.2429785228927358
OPENEYE_Name	(10~{E},12~{R},14~{Z},17~{Z})-12-hydroperoxyicosa-10,14,17-trienoate
SMILES	C(=CCC)CC=CCC(C=CCCCCCCCCC(=O)[O-])OO
Canonical_SMILES	CC/C=CC/C=CC[C@H](/C=C/CCCCCCCCC(=O)O)OO
InChI	1/C20H34O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h3-4,10,13-14,17,19,23H,2,5-9,11-12,15-16,18H2,1H3,(H,21,22)/p-1/fC20H33O4/q-1
InChI_3D	1S/C20H34O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h3-4,10,13-14,17,19,23H,2,5-9,11-12,15-16,18H2,1H3,(H,21,22)/b4-3-,13-10-,17-14+/t19-/m1/s1
AuxInfo	1/1/N:8,10,3,1,9,16,18,14,19,2,11,17,4,5,15,12,6,13,20,7,21,22,23,24/E:(21,22)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;s1s2;s3s8;s5;s4;s7;s11;s13;s14;s15;s16;s17s18;s6s12;s7;d7;;s20s23;s1;s2;s3;s4;s5;s6;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;s23;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-1.5,6.0622,0;-2,5.1962,0;-6,13.8564,0;.5,-2.5981,0;-.5,.866,0;0,-1.7321,0;-2,6.9282,0;-1,3.4641,0;-5.5,12.9904,0;-2.5,7.7942,0;-5,12.1244,0;-3,8.6603,0;-4.5,11.2583,0;-3.5,9.5263,0;-4,10.3923,0;-1.5,4.3301,0;-7,13.8564,0;-5.5,14.7224,0;.2321,4.3301,0;-.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;-.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;-5.067,13.2404,0;-5.933,12.7404,0;-2.933,7.5442,0;-2.067,8.0442,0;-4.567,12.3744,0;-5.433,11.8744,0;-3.433,8.4103,0;-2.567,8.9103,0;-4.067,11.5083,0;-4.933,11.0083,0;-3.933,9.2763,0;-3.067,9.7763,0;-3.567,10.6423,0;-4.433,10.1423,0;-1.933,4.0801,0;.6651,4.5801,0;
Duplicates	ChEBI194415_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194415_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194415_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194415_s0.sdf