CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188199_s0 (102555)

Formula C₁₈H₃₂O₃

MW 296.45

InChIKey WLIGEPWCQYIUNZ-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 52

Rotat_Bonds 16

Unbranched_Chain 10

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.87

logP 4.5265

PSA 57.53

MR 89.7356

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.00303

PM7_Total_Energy_ev -3529.71416

PM7_Electronic_Energy_ev -23828.18657

PM7_Dipole_Debye 1.65295

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.179

PM7_LUMO_Energy_ev 0.788

PM7_COSMO_Area_square_ang 406.52

PM7_COSMO_Volue_cubic_ang 423.69

PM7_Electron_Affinity_ev -0.788

PM7_Ionization_Energy_ev 10.179

PM7_Energy_Gap_ev 10.967

PM7_Global_Hardness_ev 5.4835

PM7_Global_Softness_ev 0.18236527765113522

PM7_Chemical_Potential_ev -4.6955

PM7_Electronigativity_ev 4.6955

PM7_Back_Donation_Energy_ev -1.370875

PM7_Electrophilicity_ev 2.0103693124829034

OPENEYE_Name (12~{S})-12-hydroxyoctadec-9-ynoic acid

SMILES C(#CCC(CCCCCC)O)CCCCCCCC(=O)O

Canonical_SMILES CCCCCC[C@@H](CC#CCCCCCCCC(=O)O)O

InChI 1/C18H32O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/f/h20H

InChI_3D 1S/C18H32O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/t17-/m0/s1

AuxInfo 1/1/N:4,8,11,14,9,12,5,15,1,13,16,2,10,17,6,7,18,3,21,19,20/E:(20,21)/F:4,8,11,14,9,12,5,15,1,13,16,2,10,17,6,7,18,3,21,20,19/rA:53cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;s1;s2;s3;s4;s5;s7;s8;s9;s10;s11;s12s13;s14;s16;s6s17;d3;s3;s18;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;s21;/rC:;1,0,0;-8,0,0;2,-7,0;-1,0,0;2,0,0;-7,0,0;2,-6,0;-2,0,0;-6,0,0;2,-5,0;-3,0,0;-5,0,0;2,-4,0;-4,0,0;2,-3,0;2,-2,0;2,-1,0;-8.5,.866,0;-8.5,-.866,0;3,-1,0;2.5,-7,0;1.5,-7,0;2,-7.5,0;-1,-.5,0;-1,.5,0;2,.5,0;2.5,0,0;-7,.5,0;-7,-.5,0;1.5,-6,0;2.5,-6,0;-2,-.5,0;-2,.5,0;-6,.5,0;-6,-.5,0;1.5,-5,0;2.5,-5,0;-3,-.5,0;-3,.5,0;-5,.5,0;-5,-.5,0;1.5,-4,0;2.5,-4,0;-4,-.5,0;-4,.5,0;1.5,-3,0;2.5,-3,0;1.5,-2,0;2.5,-2,0;1.5,-1,0;-9,-.866,0;3.25,-.567,0;

Duplicates ChEBI188199_s0;ChEBI188207

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188199_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188199_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188199_s0.sdf

Formula	C₁₈H₃₂O₃
MW	296.45
InChIKey	WLIGEPWCQYIUNZ-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	52
Rotat_Bonds	16
Unbranched_Chain	10
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.87
logP	4.5265
PSA	57.53
MR	89.7356
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.00303
PM7_Total_Energy_ev	-3529.71416
PM7_Electronic_Energy_ev	-23828.18657
PM7_Dipole_Debye	1.65295
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.179
PM7_LUMO_Energy_ev	0.788
PM7_COSMO_Area_square_ang	406.52
PM7_COSMO_Volue_cubic_ang	423.69
PM7_Electron_Affinity_ev	-0.788
PM7_Ionization_Energy_ev	10.179
PM7_Energy_Gap_ev	10.967
PM7_Global_Hardness_ev	5.4835
PM7_Global_Softness_ev	0.18236527765113522
PM7_Chemical_Potential_ev	-4.6955
PM7_Electronigativity_ev	4.6955
PM7_Back_Donation_Energy_ev	-1.370875
PM7_Electrophilicity_ev	2.0103693124829034
OPENEYE_Name	(12~{S})-12-hydroxyoctadec-9-ynoic acid
SMILES	C(#CCC(CCCCCC)O)CCCCCCCC(=O)O
Canonical_SMILES	CCCCCC[C@@H](CC#CCCCCCCCC(=O)O)O
InChI	1/C18H32O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/f/h20H
InChI_3D	1S/C18H32O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/t17-/m0/s1
AuxInfo	1/1/N:4,8,11,14,9,12,5,15,1,13,16,2,10,17,6,7,18,3,21,19,20/E:(20,21)/F:4,8,11,14,9,12,5,15,1,13,16,2,10,17,6,7,18,3,21,20,19/rA:53cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;s1;s2;s3;s4;s5;s7;s8;s9;s10;s11;s12s13;s14;s16;s6s17;d3;s3;s18;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;s21;/rC:;1,0,0;-8,0,0;2,-7,0;-1,0,0;2,0,0;-7,0,0;2,-6,0;-2,0,0;-6,0,0;2,-5,0;-3,0,0;-5,0,0;2,-4,0;-4,0,0;2,-3,0;2,-2,0;2,-1,0;-8.5,.866,0;-8.5,-.866,0;3,-1,0;2.5,-7,0;1.5,-7,0;2,-7.5,0;-1,-.5,0;-1,.5,0;2,.5,0;2.5,0,0;-7,.5,0;-7,-.5,0;1.5,-6,0;2.5,-6,0;-2,-.5,0;-2,.5,0;-6,.5,0;-6,-.5,0;1.5,-5,0;2.5,-5,0;-3,-.5,0;-3,.5,0;-5,.5,0;-5,-.5,0;1.5,-4,0;2.5,-4,0;-4,-.5,0;-4,.5,0;1.5,-3,0;2.5,-3,0;1.5,-2,0;2.5,-2,0;1.5,-1,0;-9,-.866,0;3.25,-.567,0;
Duplicates	ChEBI188199_s0;ChEBI188207
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188199_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188199_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188199_s0.sdf