CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI24993 (7477)

Formula C₁₈H₃₂O₂

MW 280.45

InChIKey YXJXBVWHSBEPDQ-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 51

Rotat_Bonds 15

Unbranched_Chain 17

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 8.18

logP 5.8735

PSA 37.3

MR 88.6438

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.42156

PM7_Total_Energy_ev -3233.08679

PM7_Electronic_Energy_ev -25437.97861

PM7_Dipole_Debye 1.60514

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.29

PM7_LUMO_Energy_ev -0.416

PM7_COSMO_Area_square_ang 347.58

PM7_COSMO_Volue_cubic_ang 423.66

PM7_Electron_Affinity_ev 0.416

PM7_Ionization_Energy_ev 8.29

PM7_Energy_Gap_ev 7.874

PM7_Global_Hardness_ev 3.937

PM7_Global_Softness_ev 0.254000508001016

PM7_Chemical_Potential_ev -4.353

PM7_Electronigativity_ev 4.353

PM7_Back_Donation_Energy_ev -0.98425

PM7_Electrophilicity_ev 2.4064781559563118

OPENEYE_Name octadeca-5,6-dienoic acid

SMILES C(=CCCCC(=O)O)=CCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCC=C=CCCCC(=O)O

InChI 1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12,14H,2-11,15-17H2,1H3,(H,19,20)/f/h19H

InChI_3D 1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12,14H,2-11,15-17H2,1H3,(H,19,20)

AuxInfo 1/1/N:5,9,12,14,16,18,17,15,13,11,7,3,1,2,6,10,8,4,19,20/E:(19,20)/F:5,9,12,14,16,18,17,15,13,11,7,3,1,2,6,10,8,4,20,19/rA:52nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;d1;;;s2;s3;s4;s5;s6s8;s7;s9;s11;s12;s13;s14;s15;s16s17;d4;s4;s2;s3;s5;s5;s5;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;s18;s20;/rC:;1,0,0;-1,0,0;3,3.4641,0;-6.5,-9.5263,0;1.5,.866,0;-1.5,-.866,0;2.5,2.5981,0;-6,-8.6603,0;2,1.7321,0;-2,-1.7321,0;-5.5,-7.7942,0;-2.5,-2.5981,0;-5,-6.9282,0;-3,-3.4641,0;-4.5,-6.0622,0;-3.5,-4.3301,0;-4,-5.1962,0;4,3.4641,0;2.5,4.3301,0;1.25,-.433,0;-1.25,.433,0;-6.933,-9.2763,0;-6.067,-9.7763,0;-6.75,-9.9593,0;1.067,1.116,0;1.933,.616,0;-1.067,-1.116,0;-1.933,-.616,0;2.933,2.3481,0;2.067,2.8481,0;-5.567,-8.9103,0;-6.433,-8.4103,0;1.567,1.9821,0;2.433,1.4821,0;-1.567,-1.9821,0;-2.433,-1.4821,0;-5.067,-8.0442,0;-5.933,-7.5442,0;-2.067,-2.8481,0;-2.933,-2.3481,0;-4.567,-7.1782,0;-5.433,-6.6782,0;-2.567,-3.7141,0;-3.433,-3.2141,0;-4.933,-5.8122,0;-4.067,-6.3122,0;-3.067,-4.5801,0;-3.933,-4.0801,0;-4.433,-4.9462,0;-3.567,-5.4462,0;2.75,4.7631,0;

Duplicates ChEBI24993;ChEBI38401;ChEBI38402

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024750-0000024999/ChEBI24993.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024750-0000024999/ChEBI24993.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024750-0000024999/ChEBI24993.sdf

Formula	C₁₈H₃₂O₂
MW	280.45
InChIKey	YXJXBVWHSBEPDQ-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	51
Rotat_Bonds	15
Unbranched_Chain	17
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	8.18
logP	5.8735
PSA	37.3
MR	88.6438
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.42156
PM7_Total_Energy_ev	-3233.08679
PM7_Electronic_Energy_ev	-25437.97861
PM7_Dipole_Debye	1.60514
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.29
PM7_LUMO_Energy_ev	-0.416
PM7_COSMO_Area_square_ang	347.58
PM7_COSMO_Volue_cubic_ang	423.66
PM7_Electron_Affinity_ev	0.416
PM7_Ionization_Energy_ev	8.29
PM7_Energy_Gap_ev	7.874
PM7_Global_Hardness_ev	3.937
PM7_Global_Softness_ev	0.254000508001016
PM7_Chemical_Potential_ev	-4.353
PM7_Electronigativity_ev	4.353
PM7_Back_Donation_Energy_ev	-0.98425
PM7_Electrophilicity_ev	2.4064781559563118
OPENEYE_Name	octadeca-5,6-dienoic acid
SMILES	C(=CCCCC(=O)O)=CCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCC=C=CCCCC(=O)O
InChI	1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12,14H,2-11,15-17H2,1H3,(H,19,20)/f/h19H
InChI_3D	1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12,14H,2-11,15-17H2,1H3,(H,19,20)
AuxInfo	1/1/N:5,9,12,14,16,18,17,15,13,11,7,3,1,2,6,10,8,4,19,20/E:(19,20)/F:5,9,12,14,16,18,17,15,13,11,7,3,1,2,6,10,8,4,20,19/rA:52nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;d1;;;s2;s3;s4;s5;s6s8;s7;s9;s11;s12;s13;s14;s15;s16s17;d4;s4;s2;s3;s5;s5;s5;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;s18;s20;/rC:;1,0,0;-1,0,0;3,3.4641,0;-6.5,-9.5263,0;1.5,.866,0;-1.5,-.866,0;2.5,2.5981,0;-6,-8.6603,0;2,1.7321,0;-2,-1.7321,0;-5.5,-7.7942,0;-2.5,-2.5981,0;-5,-6.9282,0;-3,-3.4641,0;-4.5,-6.0622,0;-3.5,-4.3301,0;-4,-5.1962,0;4,3.4641,0;2.5,4.3301,0;1.25,-.433,0;-1.25,.433,0;-6.933,-9.2763,0;-6.067,-9.7763,0;-6.75,-9.9593,0;1.067,1.116,0;1.933,.616,0;-1.067,-1.116,0;-1.933,-.616,0;2.933,2.3481,0;2.067,2.8481,0;-5.567,-8.9103,0;-6.433,-8.4103,0;1.567,1.9821,0;2.433,1.4821,0;-1.567,-1.9821,0;-2.433,-1.4821,0;-5.067,-8.0442,0;-5.933,-7.5442,0;-2.067,-2.8481,0;-2.933,-2.3481,0;-4.567,-7.1782,0;-5.433,-6.6782,0;-2.567,-3.7141,0;-3.433,-3.2141,0;-4.933,-5.8122,0;-4.067,-6.3122,0;-3.067,-4.5801,0;-3.933,-4.0801,0;-4.433,-4.9462,0;-3.567,-5.4462,0;2.75,4.7631,0;
Duplicates	ChEBI24993;ChEBI38401;ChEBI38402
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024750-0000024999/ChEBI24993.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024750-0000024999/ChEBI24993.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024750-0000024999/ChEBI24993.sdf