CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188250 (102600)

Formula C₁₈H₃₄O₂

MW 282.47

InChIKey RXZMICSJDZBATD-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 15

Unbranched_Chain 14

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 5.87

logP 5.9644

PSA 37.3

MR 89.9378

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.71995

PM7_Total_Energy_ev -3262.35202

PM7_Electronic_Energy_ev -25490.8782

PM7_Dipole_Debye 1.66684

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.935

PM7_LUMO_Energy_ev 0.821

PM7_COSMO_Area_square_ang 365.34

PM7_COSMO_Volue_cubic_ang 431.18

PM7_Electron_Affinity_ev -0.821

PM7_Ionization_Energy_ev 9.935

PM7_Energy_Gap_ev 10.756

PM7_Global_Hardness_ev 5.378

PM7_Global_Softness_ev 0.1859427296392711

PM7_Chemical_Potential_ev -4.557

PM7_Electronigativity_ev 4.557

PM7_Back_Donation_Energy_ev -1.3445

PM7_Electrophilicity_ev 1.930666511714392

OPENEYE_Name (~{Z})-16-methylheptadec-4-enoic acid

SMILES C(=CCCCCCCCCCCC(C)C)CCC(=O)O

Canonical_SMILES CC(CCCCCCCCCC/C=CCCC(=O)O)C

InChI 1/C18H34O2/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20/h10,12,17H,3-9,11,13-16H2,1-2H3,(H,19,20)/f/h19H

InChI_3D 1S/C18H34O2/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20/h10,12,17H,3-9,11,13-16H2,1-2H3,(H,19,20)/b12-10-

AuxInfo 1/1/N:4,5,11,10,12,9,13,7,14,2,15,1,16,6,17,8,18,3,19,20/E:(1,2)(19,20)/F:4,5,11,10,12,9,13,7,14,2,15,1,16,6,17,8,18,3,20,19/E:(1,2)/rA:54nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s3s6;s7;s9;s10;s11;s12;s13;s14;s15;s16;s4s5s17;d3;s3;s1;s2;s4;s4;s4;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;s20;/rC:;-.5,-.866,0;-1.5,2.5981,0;5.866,-9.8923,0;5.5,-11.2583,0;-.5,.866,0;0,-1.7321,0;-1,1.7321,0;.5,-2.5981,0;1,-3.4641,0;1.5,-4.3301,0;2,-5.1962,0;2.5,-6.0622,0;3,-6.9282,0;3.5,-7.7942,0;4,-8.6603,0;4.5,-9.5263,0;5,-10.3923,0;-1,3.4641,0;-2.5,2.5981,0;.5,0,0;-1,-.866,0;5.616,-9.4593,0;6.116,-10.3253,0;6.299,-9.6423,0;5.933,-11.0083,0;5.067,-11.5083,0;5.75,-11.6913,0;-.933,.616,0;-.067,1.116,0;-.433,-1.9821,0;.433,-1.4821,0;-.567,1.9821,0;-1.433,1.4821,0;.067,-2.8481,0;.933,-2.3481,0;.567,-3.7141,0;1.433,-3.2141,0;1.067,-4.5801,0;1.933,-4.0801,0;1.567,-5.4462,0;2.433,-4.9462,0;2.933,-5.8122,0;2.067,-6.3122,0;3.433,-6.6782,0;2.567,-7.1782,0;3.933,-7.5442,0;3.067,-8.0442,0;4.433,-8.4103,0;3.567,-8.9103,0;4.933,-9.2763,0;4.067,-9.7763,0;4.567,-10.6423,0;-2.75,3.0311,0;

Duplicates ChEBI188250

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188250.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188250.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188250.sdf

Formula	C₁₈H₃₄O₂
MW	282.47
InChIKey	RXZMICSJDZBATD-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	15
Unbranched_Chain	14
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	5.87
logP	5.9644
PSA	37.3
MR	89.9378
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.71995
PM7_Total_Energy_ev	-3262.35202
PM7_Electronic_Energy_ev	-25490.8782
PM7_Dipole_Debye	1.66684
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.935
PM7_LUMO_Energy_ev	0.821
PM7_COSMO_Area_square_ang	365.34
PM7_COSMO_Volue_cubic_ang	431.18
PM7_Electron_Affinity_ev	-0.821
PM7_Ionization_Energy_ev	9.935
PM7_Energy_Gap_ev	10.756
PM7_Global_Hardness_ev	5.378
PM7_Global_Softness_ev	0.1859427296392711
PM7_Chemical_Potential_ev	-4.557
PM7_Electronigativity_ev	4.557
PM7_Back_Donation_Energy_ev	-1.3445
PM7_Electrophilicity_ev	1.930666511714392
OPENEYE_Name	(~{Z})-16-methylheptadec-4-enoic acid
SMILES	C(=CCCCCCCCCCCC(C)C)CCC(=O)O
Canonical_SMILES	CC(CCCCCCCCCC/C=CCCC(=O)O)C
InChI	1/C18H34O2/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20/h10,12,17H,3-9,11,13-16H2,1-2H3,(H,19,20)/f/h19H
InChI_3D	1S/C18H34O2/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20/h10,12,17H,3-9,11,13-16H2,1-2H3,(H,19,20)/b12-10-
AuxInfo	1/1/N:4,5,11,10,12,9,13,7,14,2,15,1,16,6,17,8,18,3,19,20/E:(1,2)(19,20)/F:4,5,11,10,12,9,13,7,14,2,15,1,16,6,17,8,18,3,20,19/E:(1,2)/rA:54nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s3s6;s7;s9;s10;s11;s12;s13;s14;s15;s16;s4s5s17;d3;s3;s1;s2;s4;s4;s4;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;s20;/rC:;-.5,-.866,0;-1.5,2.5981,0;5.866,-9.8923,0;5.5,-11.2583,0;-.5,.866,0;0,-1.7321,0;-1,1.7321,0;.5,-2.5981,0;1,-3.4641,0;1.5,-4.3301,0;2,-5.1962,0;2.5,-6.0622,0;3,-6.9282,0;3.5,-7.7942,0;4,-8.6603,0;4.5,-9.5263,0;5,-10.3923,0;-1,3.4641,0;-2.5,2.5981,0;.5,0,0;-1,-.866,0;5.616,-9.4593,0;6.116,-10.3253,0;6.299,-9.6423,0;5.933,-11.0083,0;5.067,-11.5083,0;5.75,-11.6913,0;-.933,.616,0;-.067,1.116,0;-.433,-1.9821,0;.433,-1.4821,0;-.567,1.9821,0;-1.433,1.4821,0;.067,-2.8481,0;.933,-2.3481,0;.567,-3.7141,0;1.433,-3.2141,0;1.067,-4.5801,0;1.933,-4.0801,0;1.567,-5.4462,0;2.433,-4.9462,0;2.933,-5.8122,0;2.067,-6.3122,0;3.433,-6.6782,0;2.567,-7.1782,0;3.933,-7.5442,0;3.067,-8.0442,0;4.433,-8.4103,0;3.567,-8.9103,0;4.933,-9.2763,0;4.067,-9.7763,0;4.567,-10.6423,0;-2.75,3.0311,0;
Duplicates	ChEBI188250
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188250.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188250.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188250.sdf