CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34485 (10998)

Formula C₁₈H₃₂O₄

MW 312.45

InChIKey RGJSGXNKRWWCOQ-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 53

Rotat_Bonds 17

Unbranched_Chain 10

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.12

logP 5.3526

PSA 66.76

MR 92.1206

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.58555

PM7_Total_Energy_ev -3822.42987

PM7_Electronic_Energy_ev -28147.98973

PM7_Dipole_Debye 1.88522

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.809

PM7_LUMO_Energy_ev 0.557

PM7_COSMO_Area_square_ang 394.29

PM7_COSMO_Volue_cubic_ang 441.69

PM7_Electron_Affinity_ev -0.557

PM7_Ionization_Energy_ev 9.809

PM7_Energy_Gap_ev 10.366

PM7_Global_Hardness_ev 5.183

PM7_Global_Softness_ev 0.19293845263360987

PM7_Chemical_Potential_ev -4.626

PM7_Electronigativity_ev 4.626

PM7_Back_Donation_Energy_ev -1.29575

PM7_Electrophilicity_ev 2.0644294809955626

OPENEYE_Name (8~{R},9~{Z},12~{Z})-8-hydroperoxyoctadeca-9,12-dienoic acid

SMILES C(=CCCCCC)CC=CC(CCCCCCC(=O)O)OO

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

InChI 1/C18H32O4/c1-2-3-4-5-6-7-8-11-14-17(22-21)15-12-9-10-13-16-18(19)20/h6-7,11,14,17,21H,2-5,8-10,12-13,15-16H2,1H3,(H,19,20)/f/h19H

InChI_3D 1S/C18H32O4/c1-2-3-4-5-6-7-8-11-14-17(22-21)15-12-9-10-13-16-18(19)20/h6-7,11,14,17,21H,2-5,8-10,12-13,15-16H2,1H3,(H,19,20)/b7-6-,14-11-/t17-/m0/s1

AuxInfo 1/1/N:6,10,13,11,8,3,1,7,15,14,2,16,12,4,17,9,18,5,19,20,21,22/E:(19,20)/F:6,10,13,11,8,3,1,7,15,14,2,16,12,4,17,9,18,5,20,19,21,22/rA:54cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s1s2;s3;s5;s6;s8;s9;s10s11;s12;s14;s15;s16;s4s17;d5;s5;;s18s21;s1;s2;s3;s4;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;s21;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-4.5,9.5263,0;2,-5.1962,0;-.5,.866,0;0,-1.7321,0;-4,8.6603,0;1.5,-4.3301,0;.5,-2.5981,0;-3.5,7.7942,0;1,-3.4641,0;-3,6.9282,0;-2.5,6.0622,0;-2,5.1962,0;-1.5,4.3301,0;-1,3.4641,0;-4,10.3923,0;-5.5,9.5263,0;-2.7321,3.4641,0;-1.866,2.9641,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-3.567,8.9103,0;-4.433,8.4103,0;1.933,-4.0801,0;1.067,-4.5801,0;.067,-2.8481,0;.933,-2.3481,0;-3.067,8.0442,0;-3.933,7.5442,0;1.433,-3.2141,0;.567,-3.7141,0;-2.567,7.1782,0;-3.433,6.6782,0;-2.067,6.3122,0;-2.933,5.8122,0;-1.567,5.4462,0;-2.433,4.9462,0;-1.067,4.5801,0;-1.933,4.0801,0;-.567,3.7141,0;-5.75,9.9593,0;-3.1651,3.2141,0;

Duplicates ChEBI34485

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34485.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34485.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34485.sdf

Formula	C₁₈H₃₂O₄
MW	312.45
InChIKey	RGJSGXNKRWWCOQ-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	53
Rotat_Bonds	17
Unbranched_Chain	10
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.12
logP	5.3526
PSA	66.76
MR	92.1206
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.58555
PM7_Total_Energy_ev	-3822.42987
PM7_Electronic_Energy_ev	-28147.98973
PM7_Dipole_Debye	1.88522
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.809
PM7_LUMO_Energy_ev	0.557
PM7_COSMO_Area_square_ang	394.29
PM7_COSMO_Volue_cubic_ang	441.69
PM7_Electron_Affinity_ev	-0.557
PM7_Ionization_Energy_ev	9.809
PM7_Energy_Gap_ev	10.366
PM7_Global_Hardness_ev	5.183
PM7_Global_Softness_ev	0.19293845263360987
PM7_Chemical_Potential_ev	-4.626
PM7_Electronigativity_ev	4.626
PM7_Back_Donation_Energy_ev	-1.29575
PM7_Electrophilicity_ev	2.0644294809955626
OPENEYE_Name	(8~{R},9~{Z},12~{Z})-8-hydroperoxyoctadeca-9,12-dienoic acid
SMILES	C(=CCCCCC)CC=CC(CCCCCCC(=O)O)OO
Canonical_SMILES	CCCCC/C=CC/C=C[C@@H](CCCCCCC(=O)O)OO
InChI	1/C18H32O4/c1-2-3-4-5-6-7-8-11-14-17(22-21)15-12-9-10-13-16-18(19)20/h6-7,11,14,17,21H,2-5,8-10,12-13,15-16H2,1H3,(H,19,20)/f/h19H
InChI_3D	1S/C18H32O4/c1-2-3-4-5-6-7-8-11-14-17(22-21)15-12-9-10-13-16-18(19)20/h6-7,11,14,17,21H,2-5,8-10,12-13,15-16H2,1H3,(H,19,20)/b7-6-,14-11-/t17-/m0/s1
AuxInfo	1/1/N:6,10,13,11,8,3,1,7,15,14,2,16,12,4,17,9,18,5,19,20,21,22/E:(19,20)/F:6,10,13,11,8,3,1,7,15,14,2,16,12,4,17,9,18,5,20,19,21,22/rA:54cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s1s2;s3;s5;s6;s8;s9;s10s11;s12;s14;s15;s16;s4s17;d5;s5;;s18s21;s1;s2;s3;s4;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;s21;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-4.5,9.5263,0;2,-5.1962,0;-.5,.866,0;0,-1.7321,0;-4,8.6603,0;1.5,-4.3301,0;.5,-2.5981,0;-3.5,7.7942,0;1,-3.4641,0;-3,6.9282,0;-2.5,6.0622,0;-2,5.1962,0;-1.5,4.3301,0;-1,3.4641,0;-4,10.3923,0;-5.5,9.5263,0;-2.7321,3.4641,0;-1.866,2.9641,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-3.567,8.9103,0;-4.433,8.4103,0;1.933,-4.0801,0;1.067,-4.5801,0;.067,-2.8481,0;.933,-2.3481,0;-3.067,8.0442,0;-3.933,7.5442,0;1.433,-3.2141,0;.567,-3.7141,0;-2.567,7.1782,0;-3.433,6.6782,0;-2.067,6.3122,0;-2.933,5.8122,0;-1.567,5.4462,0;-2.433,4.9462,0;-1.067,4.5801,0;-1.933,4.0801,0;-.567,3.7141,0;-5.75,9.9593,0;-3.1651,3.2141,0;
Duplicates	ChEBI34485
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34485.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34485.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34485.sdf