CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30245 (8854)

Formula C₁₈H₃₁O₂

MW 279.44

InChIKey OYHQOLUKZRVURQ-ZVNSPZMENA-M

Entry_Date 2023-11-01

Net_Charge -1

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 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.17

logP 5.8845

PSA 37.3

MR 89.4638

ABS 0.85

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.75437

PM7_Total_Energy_ev -3222.48611

PM7_Electronic_Energy_ev -25344.04173

PM7_Dipole_Debye 16.91912

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.446

PM7_LUMO_Energy_ev 2.973

PM7_COSMO_Area_square_ang 340.77

PM7_COSMO_Volue_cubic_ang 422.41

PM7_Electron_Affinity_ev -2.973

PM7_Ionization_Energy_ev 4.446

PM7_Energy_Gap_ev 7.419

PM7_Global_Hardness_ev 3.7095

PM7_Global_Softness_ev 0.2695781102574471

PM7_Chemical_Potential_ev -0.7365

PM7_Electronigativity_ev 0.7365

PM7_Back_Donation_Energy_ev -0.927375

PM7_Electrophilicity_ev 0.07311393044884755

OPENEYE_Name (9~{Z},12~{Z})-octadeca-9,12-dienoate

SMILES C(=CCCCCC)CC=CCCCCCCCC(=O)[O-]

Canonical_SMILES CCCCC/C=CC/C=CCCCCCCCC(=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/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/p-1/fC18H31O2/q-1

InChI_3D 1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-

AuxInfo 1/1/N:6,11,15,12,8,3,1,7,2,4,9,13,16,18,17,14,10,5,19,20/E:(19,20)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s1s2;s3;s4;s5;s6;s8;s9;s10;s11s12;s13;s14;s16s17;s5;d5;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;/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;-1,3.4641,0;-4,8.6603,0;1.5,-4.3301,0;.5,-2.5981,0;-1.5,4.3301,0;-3.5,7.7942,0;1,-3.4641,0;-2,5.1962,0;-3,6.9282,0;-2.5,6.0622,0;-5.5,9.5263,0;-4,10.3923,0;.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;-1.433,3.2141,0;-.567,3.7141,0;-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;-1.933,4.0801,0;-1.067,4.5801,0;-3.067,8.0442,0;-3.933,7.5442,0;1.433,-3.2141,0;.567,-3.7141,0;-2.433,4.9462,0;-1.567,5.4462,0;-2.567,7.1782,0;-3.433,6.6782,0;-2.933,5.8122,0;-2.067,6.3122,0;

Duplicates ChEBI30245;ChEBI31343_m1;ChEBI31343_m3

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30245.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30245.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30245.sdf

Formula	C₁₈H₃₁O₂
MW	279.44
InChIKey	OYHQOLUKZRVURQ-ZVNSPZMENA-M
Entry_Date	2023-11-01
Net_Charge	-1
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	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.17
logP	5.8845
PSA	37.3
MR	89.4638
ABS	0.85
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.75437
PM7_Total_Energy_ev	-3222.48611
PM7_Electronic_Energy_ev	-25344.04173
PM7_Dipole_Debye	16.91912
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.446
PM7_LUMO_Energy_ev	2.973
PM7_COSMO_Area_square_ang	340.77
PM7_COSMO_Volue_cubic_ang	422.41
PM7_Electron_Affinity_ev	-2.973
PM7_Ionization_Energy_ev	4.446
PM7_Energy_Gap_ev	7.419
PM7_Global_Hardness_ev	3.7095
PM7_Global_Softness_ev	0.2695781102574471
PM7_Chemical_Potential_ev	-0.7365
PM7_Electronigativity_ev	0.7365
PM7_Back_Donation_Energy_ev	-0.927375
PM7_Electrophilicity_ev	0.07311393044884755
OPENEYE_Name	(9~{Z},12~{Z})-octadeca-9,12-dienoate
SMILES	C(=CCCCCC)CC=CCCCCCCCC(=O)[O-]
Canonical_SMILES	CCCCC/C=CC/C=CCCCCCCCC(=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/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/p-1/fC18H31O2/q-1
InChI_3D	1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-
AuxInfo	1/1/N:6,11,15,12,8,3,1,7,2,4,9,13,16,18,17,14,10,5,19,20/E:(19,20)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s1s2;s3;s4;s5;s6;s8;s9;s10;s11s12;s13;s14;s16s17;s5;d5;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;/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;-1,3.4641,0;-4,8.6603,0;1.5,-4.3301,0;.5,-2.5981,0;-1.5,4.3301,0;-3.5,7.7942,0;1,-3.4641,0;-2,5.1962,0;-3,6.9282,0;-2.5,6.0622,0;-5.5,9.5263,0;-4,10.3923,0;.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;-1.433,3.2141,0;-.567,3.7141,0;-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;-1.933,4.0801,0;-1.067,4.5801,0;-3.067,8.0442,0;-3.933,7.5442,0;1.433,-3.2141,0;.567,-3.7141,0;-2.433,4.9462,0;-1.567,5.4462,0;-2.567,7.1782,0;-3.433,6.6782,0;-2.933,5.8122,0;-2.067,6.3122,0;
Duplicates	ChEBI30245;ChEBI31343_m1;ChEBI31343_m3
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30245.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30245.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30245.sdf