CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194454 (107675)

Formula C₁₈H₃₄O₂

MW 282.47

InChIKey QXJSBBXBKPUZAA-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 53

Rotat_Bonds 16

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 6.11

logP 6.1085

PSA 37.3

MR 89.9378

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.59464

PM7_Total_Energy_ev -3262.40523

PM7_Electronic_Energy_ev -26145.55883

PM7_Dipole_Debye 1.62867

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.603

PM7_LUMO_Energy_ev 0.845

PM7_COSMO_Area_square_ang 346.86

PM7_COSMO_Volue_cubic_ang 432.07

PM7_Electron_Affinity_ev -0.845

PM7_Ionization_Energy_ev 9.603

PM7_Energy_Gap_ev 10.448

PM7_Global_Hardness_ev 5.224

PM7_Global_Softness_ev 0.19142419601837674

PM7_Chemical_Potential_ev -4.379

PM7_Electronigativity_ev 4.379

PM7_Back_Donation_Energy_ev -1.306

PM7_Electrophilicity_ev 1.8353408307810106

OPENEYE_Name (~{E})-octadec-10-enoic acid

SMILES C(=CCCCCCCCCC(=O)O)CCCCCCC

Canonical_SMILES CCCCCCC/C=C/CCCCCCCCC(=O)O

InChI 1/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h8-9H,2-7,10-17H2,1H3,(H,19,20)/f/h19H

InChI_3D 1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h8-9H,2-7,10-17H2,1H3,(H,19,20)/b9-8+

AuxInfo 1/1/N:4,8,12,16,13,9,5,1,2,6,10,14,17,18,15,11,7,3,19,20/E:(19,20)/F:4,8,12,16,13,9,5,1,2,6,10,14,17,18,15,11,7,3,20,19/rA:54nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12s13;s14;s15s17;d3;s3;s1;s2;s4;s4;s4;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:;-.5,-.866,0;4,-8.6603,0;-3.5,6.0622,0;-.5,.866,0;0,-1.7321,0;3.5,-7.7942,0;-3,5.1962,0;-1,1.7321,0;.5,-2.5981,0;3,-6.9282,0;-2.5,4.3301,0;-1.5,2.5981,0;1,-3.4641,0;2.5,-6.0622,0;-2,3.4641,0;1.5,-4.3301,0;2,-5.1962,0;3.5,-9.5263,0;5,-8.6603,0;.5,0,0;-1,-.866,0;-3.933,5.8122,0;-3.067,6.3122,0;-3.75,6.4952,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;3.067,-8.0442,0;3.933,-7.5442,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;2.567,-7.1782,0;3.433,-6.6782,0;-2.067,4.5801,0;-2.933,4.0801,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;2.067,-6.3122,0;2.933,-5.8122,0;-1.567,3.7141,0;-2.433,3.2141,0;1.933,-4.0801,0;1.067,-4.5801,0;1.567,-5.4462,0;2.433,-4.9462,0;5.25,-9.0933,0;

Duplicates ChEBI194454

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194454.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194454.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194454.sdf

Formula	C₁₈H₃₄O₂
MW	282.47
InChIKey	QXJSBBXBKPUZAA-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	53
Rotat_Bonds	16
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	6.11
logP	6.1085
PSA	37.3
MR	89.9378
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.59464
PM7_Total_Energy_ev	-3262.40523
PM7_Electronic_Energy_ev	-26145.55883
PM7_Dipole_Debye	1.62867
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.603
PM7_LUMO_Energy_ev	0.845
PM7_COSMO_Area_square_ang	346.86
PM7_COSMO_Volue_cubic_ang	432.07
PM7_Electron_Affinity_ev	-0.845
PM7_Ionization_Energy_ev	9.603
PM7_Energy_Gap_ev	10.448
PM7_Global_Hardness_ev	5.224
PM7_Global_Softness_ev	0.19142419601837674
PM7_Chemical_Potential_ev	-4.379
PM7_Electronigativity_ev	4.379
PM7_Back_Donation_Energy_ev	-1.306
PM7_Electrophilicity_ev	1.8353408307810106
OPENEYE_Name	(~{E})-octadec-10-enoic acid
SMILES	C(=CCCCCCCCCC(=O)O)CCCCCCC
Canonical_SMILES	CCCCCCC/C=C/CCCCCCCCC(=O)O
InChI	1/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h8-9H,2-7,10-17H2,1H3,(H,19,20)/f/h19H
InChI_3D	1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h8-9H,2-7,10-17H2,1H3,(H,19,20)/b9-8+
AuxInfo	1/1/N:4,8,12,16,13,9,5,1,2,6,10,14,17,18,15,11,7,3,19,20/E:(19,20)/F:4,8,12,16,13,9,5,1,2,6,10,14,17,18,15,11,7,3,20,19/rA:54nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12s13;s14;s15s17;d3;s3;s1;s2;s4;s4;s4;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:;-.5,-.866,0;4,-8.6603,0;-3.5,6.0622,0;-.5,.866,0;0,-1.7321,0;3.5,-7.7942,0;-3,5.1962,0;-1,1.7321,0;.5,-2.5981,0;3,-6.9282,0;-2.5,4.3301,0;-1.5,2.5981,0;1,-3.4641,0;2.5,-6.0622,0;-2,3.4641,0;1.5,-4.3301,0;2,-5.1962,0;3.5,-9.5263,0;5,-8.6603,0;.5,0,0;-1,-.866,0;-3.933,5.8122,0;-3.067,6.3122,0;-3.75,6.4952,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;3.067,-8.0442,0;3.933,-7.5442,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;2.567,-7.1782,0;3.433,-6.6782,0;-2.067,4.5801,0;-2.933,4.0801,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;2.067,-6.3122,0;2.933,-5.8122,0;-1.567,3.7141,0;-2.433,3.2141,0;1.933,-4.0801,0;1.067,-4.5801,0;1.567,-5.4462,0;2.433,-4.9462,0;5.25,-9.0933,0;
Duplicates	ChEBI194454
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194454.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194454.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194454.sdf