CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187256 (101694)

Formula C₁₈H₃₂O₂

MW 280.45

InChIKey ZKLAMZVXHZVASN-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 5.18

logP 5.8845

PSA 37.3

MR 89.4638

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.82803

PM7_Total_Energy_ev -3234.77715

PM7_Electronic_Energy_ev -22270.40498

PM7_Dipole_Debye 1.92369

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.465

PM7_LUMO_Energy_ev 0.802

PM7_COSMO_Area_square_ang 394.66

PM7_COSMO_Volue_cubic_ang 418.91

PM7_Electron_Affinity_ev -0.802

PM7_Ionization_Energy_ev 9.465

PM7_Energy_Gap_ev 10.267

PM7_Global_Hardness_ev 5.1335

PM7_Global_Softness_ev 0.19479887016655303

PM7_Chemical_Potential_ev -4.3315

PM7_Electronigativity_ev 4.3315

PM7_Back_Donation_Energy_ev -1.283375

PM7_Electrophilicity_ev 1.8273977062433038

OPENEYE_Name (12~{E},16~{E})-octadeca-12,16-dienoic acid

SMILES C(=CCCC=CCCCCCCCCCCC(=O)O)C

Canonical_SMILES C/C=C/CC/C=C/CCCCCCCCCCC(=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/h2-3,6-7H,4-5,8-17H2,1H3,(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/h2-3,6-7H,4-5,8-17H2,1H3,(H,19,20)/b3-2+,7-6+

AuxInfo 1/1/N:6,1,2,7,8,3,4,9,11,13,15,17,18,16,14,12,10,5,19,20/E:(19,20)/F:6,1,2,7,8,3,4,9,11,13,15,17,18,16,14,12,10,5,20,19/rA:52nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;s1;s2;s3s7;s4;s5;s9;s10;s11;s12;s13;s14;s15;s16s17;d5;s5;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;s18;s20;/rC:;-.5,-.866,0;1,-3.4641,0;.5,-4.3301,0;6,-13.8564,0;-.5,.866,0;0,-1.7321,0;.5,-2.5981,0;1,-5.1962,0;5.5,-12.9904,0;1.5,-6.0622,0;5,-12.1244,0;2,-6.9282,0;4.5,-11.2583,0;2.5,-7.7942,0;4,-10.3923,0;3,-8.6603,0;3.5,-9.5263,0;5.5,-14.7224,0;7,-13.8564,0;.5,0,0;-1,-.866,0;1.5,-3.4641,0;0,-4.3301,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.067,-2.8481,0;.933,-2.3481,0;1.433,-4.9462,0;.567,-5.4462,0;5.067,-13.2404,0;5.933,-12.7404,0;1.933,-5.8122,0;1.067,-6.3122,0;4.567,-12.3744,0;5.433,-11.8744,0;2.433,-6.6782,0;1.567,-7.1782,0;4.067,-11.5083,0;4.933,-11.0083,0;2.933,-7.5442,0;2.067,-8.0442,0;3.567,-10.6423,0;4.433,-10.1423,0;3.433,-8.4103,0;2.567,-8.9103,0;3.067,-9.7763,0;3.933,-9.2763,0;7.25,-14.2894,0;

Duplicates ChEBI187256

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187256.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187256.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187256.sdf

Formula	C₁₈H₃₂O₂
MW	280.45
InChIKey	ZKLAMZVXHZVASN-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	5.18
logP	5.8845
PSA	37.3
MR	89.4638
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.82803
PM7_Total_Energy_ev	-3234.77715
PM7_Electronic_Energy_ev	-22270.40498
PM7_Dipole_Debye	1.92369
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.465
PM7_LUMO_Energy_ev	0.802
PM7_COSMO_Area_square_ang	394.66
PM7_COSMO_Volue_cubic_ang	418.91
PM7_Electron_Affinity_ev	-0.802
PM7_Ionization_Energy_ev	9.465
PM7_Energy_Gap_ev	10.267
PM7_Global_Hardness_ev	5.1335
PM7_Global_Softness_ev	0.19479887016655303
PM7_Chemical_Potential_ev	-4.3315
PM7_Electronigativity_ev	4.3315
PM7_Back_Donation_Energy_ev	-1.283375
PM7_Electrophilicity_ev	1.8273977062433038
OPENEYE_Name	(12~{E},16~{E})-octadeca-12,16-dienoic acid
SMILES	C(=CCCC=CCCCCCCCCCCC(=O)O)C
Canonical_SMILES	C/C=C/CC/C=C/CCCCCCCCCCC(=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/h2-3,6-7H,4-5,8-17H2,1H3,(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/h2-3,6-7H,4-5,8-17H2,1H3,(H,19,20)/b3-2+,7-6+
AuxInfo	1/1/N:6,1,2,7,8,3,4,9,11,13,15,17,18,16,14,12,10,5,19,20/E:(19,20)/F:6,1,2,7,8,3,4,9,11,13,15,17,18,16,14,12,10,5,20,19/rA:52nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;s1;s2;s3s7;s4;s5;s9;s10;s11;s12;s13;s14;s15;s16s17;d5;s5;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;s18;s20;/rC:;-.5,-.866,0;1,-3.4641,0;.5,-4.3301,0;6,-13.8564,0;-.5,.866,0;0,-1.7321,0;.5,-2.5981,0;1,-5.1962,0;5.5,-12.9904,0;1.5,-6.0622,0;5,-12.1244,0;2,-6.9282,0;4.5,-11.2583,0;2.5,-7.7942,0;4,-10.3923,0;3,-8.6603,0;3.5,-9.5263,0;5.5,-14.7224,0;7,-13.8564,0;.5,0,0;-1,-.866,0;1.5,-3.4641,0;0,-4.3301,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.067,-2.8481,0;.933,-2.3481,0;1.433,-4.9462,0;.567,-5.4462,0;5.067,-13.2404,0;5.933,-12.7404,0;1.933,-5.8122,0;1.067,-6.3122,0;4.567,-12.3744,0;5.433,-11.8744,0;2.433,-6.6782,0;1.567,-7.1782,0;4.067,-11.5083,0;4.933,-11.0083,0;2.933,-7.5442,0;2.067,-8.0442,0;3.567,-10.6423,0;4.433,-10.1423,0;3.433,-8.4103,0;2.567,-8.9103,0;3.067,-9.7763,0;3.933,-9.2763,0;7.25,-14.2894,0;
Duplicates	ChEBI187256
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187256.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187256.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187256.sdf