CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188159_s0 (102515)

Formula C₁₈H₃₄O₂

MW 282.47

InChIKey FPNOYKBGQRIKKZ-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 15

Chiral_Centers 1

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 6.52

logP 5.9644

PSA 37.3

MR 89.9378

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.62809

PM7_Total_Energy_ev -3262.31323

PM7_Electronic_Energy_ev -22672.97389

PM7_Dipole_Debye 1.74492

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.108

PM7_LUMO_Energy_ev 0.853

PM7_COSMO_Area_square_ang 401.1

PM7_COSMO_Volue_cubic_ang 419.46

PM7_Electron_Affinity_ev -0.853

PM7_Ionization_Energy_ev 10.108

PM7_Energy_Gap_ev 10.961

PM7_Global_Hardness_ev 5.4805

PM7_Global_Softness_ev 0.18246510354894627

PM7_Chemical_Potential_ev -4.6275

PM7_Electronigativity_ev 4.6275

PM7_Back_Donation_Energy_ev -1.370125

PM7_Electrophilicity_ev 1.9536316257640727

OPENEYE_Name (2~{R})-2-methylheptadec-16-enoic acid

SMILES C=CCCCCCCCCCCCCCC(C(=O)O)C

Canonical_SMILES C=CCCCCCCCCCCCCC[C@H](C(=O)O)C

InChI 1/C18H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)18(19)20/h3,17H,1,4-16H2,2H3,(H,19,20)/f/h19H

InChI_3D 1S/C18H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)18(19)20/h3,17H,1,4-16H2,2H3,(H,19,20)/t17-/m1/s1

AuxInfo 1/1/N:1,4,2,5,6,7,8,9,10,11,12,13,14,15,16,17,18,3,19,20/E:(19,20)/F:1,4,2,5,6,7,8,9,10,11,12,13,14,15,16,17,18,3,20,19/rA:54cCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s2;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s3s4s17;d3;s3;s1;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;s20;/rC:;1,0,0;8.866,11.6244,0;8.5,12.9904,0;1.5,.866,0;2,1.7321,0;2.5,2.5981,0;3,3.4641,0;3.5,4.3301,0;4,5.1962,0;4.5,6.0622,0;5,6.9282,0;5.5,7.7942,0;6,8.6603,0;6.5,9.5263,0;7,10.3923,0;7.5,11.2583,0;8,12.1244,0;9.732,12.1244,0;8.866,10.6244,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;8.933,12.7404,0;8.067,13.2404,0;8.75,13.4234,0;1.067,1.116,0;1.933,.616,0;1.567,1.9821,0;2.433,1.4821,0;2.933,2.3481,0;2.067,2.8481,0;3.433,3.2141,0;2.567,3.7141,0;3.933,4.0801,0;3.067,4.5801,0;4.433,4.9462,0;3.567,5.4462,0;4.933,5.8122,0;4.067,6.3122,0;5.433,6.6782,0;4.567,7.1782,0;5.933,7.5442,0;5.067,8.0442,0;6.433,8.4103,0;5.567,8.9103,0;6.933,9.2763,0;6.067,9.7763,0;7.433,10.1423,0;6.567,10.6423,0;7.933,11.0083,0;7.067,11.5083,0;7.567,12.3744,0;9.299,10.3744,0;

Duplicates ChEBI188159_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188159_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188159_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188159_s0.sdf

Formula	C₁₈H₃₄O₂
MW	282.47
InChIKey	FPNOYKBGQRIKKZ-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	15
Chiral_Centers	1
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	6.52
logP	5.9644
PSA	37.3
MR	89.9378
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.62809
PM7_Total_Energy_ev	-3262.31323
PM7_Electronic_Energy_ev	-22672.97389
PM7_Dipole_Debye	1.74492
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.108
PM7_LUMO_Energy_ev	0.853
PM7_COSMO_Area_square_ang	401.1
PM7_COSMO_Volue_cubic_ang	419.46
PM7_Electron_Affinity_ev	-0.853
PM7_Ionization_Energy_ev	10.108
PM7_Energy_Gap_ev	10.961
PM7_Global_Hardness_ev	5.4805
PM7_Global_Softness_ev	0.18246510354894627
PM7_Chemical_Potential_ev	-4.6275
PM7_Electronigativity_ev	4.6275
PM7_Back_Donation_Energy_ev	-1.370125
PM7_Electrophilicity_ev	1.9536316257640727
OPENEYE_Name	(2~{R})-2-methylheptadec-16-enoic acid
SMILES	C=CCCCCCCCCCCCCCC(C(=O)O)C
Canonical_SMILES	C=CCCCCCCCCCCCCC[C@H](C(=O)O)C
InChI	1/C18H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)18(19)20/h3,17H,1,4-16H2,2H3,(H,19,20)/f/h19H
InChI_3D	1S/C18H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)18(19)20/h3,17H,1,4-16H2,2H3,(H,19,20)/t17-/m1/s1
AuxInfo	1/1/N:1,4,2,5,6,7,8,9,10,11,12,13,14,15,16,17,18,3,19,20/E:(19,20)/F:1,4,2,5,6,7,8,9,10,11,12,13,14,15,16,17,18,3,20,19/rA:54cCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s2;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s3s4s17;d3;s3;s1;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;s20;/rC:;1,0,0;8.866,11.6244,0;8.5,12.9904,0;1.5,.866,0;2,1.7321,0;2.5,2.5981,0;3,3.4641,0;3.5,4.3301,0;4,5.1962,0;4.5,6.0622,0;5,6.9282,0;5.5,7.7942,0;6,8.6603,0;6.5,9.5263,0;7,10.3923,0;7.5,11.2583,0;8,12.1244,0;9.732,12.1244,0;8.866,10.6244,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;8.933,12.7404,0;8.067,13.2404,0;8.75,13.4234,0;1.067,1.116,0;1.933,.616,0;1.567,1.9821,0;2.433,1.4821,0;2.933,2.3481,0;2.067,2.8481,0;3.433,3.2141,0;2.567,3.7141,0;3.933,4.0801,0;3.067,4.5801,0;4.433,4.9462,0;3.567,5.4462,0;4.933,5.8122,0;4.067,6.3122,0;5.433,6.6782,0;4.567,7.1782,0;5.933,7.5442,0;5.067,8.0442,0;6.433,8.4103,0;5.567,8.9103,0;6.933,9.2763,0;6.067,9.7763,0;7.433,10.1423,0;6.567,10.6423,0;7.933,11.0083,0;7.067,11.5083,0;7.567,12.3744,0;9.299,10.3744,0;
Duplicates	ChEBI188159_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188159_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188159_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188159_s0.sdf