CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187091_s0 (101541)

Formula C₁₈H₂₈O₃

MW 292.42

InChIKey DFVZVNJGUDAZDP-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 48

Rotat_Bonds 14

Unbranched_Chain 9

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 4.79

logP 4.0785

PSA 57.53

MR 88.7876

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.03178

PM7_Total_Energy_ev -3474.48286

PM7_Electronic_Energy_ev -22978.75001

PM7_Dipole_Debye 4.21919

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.254

PM7_LUMO_Energy_ev -0.321

PM7_COSMO_Area_square_ang 395.24

PM7_COSMO_Volue_cubic_ang 413.96

PM7_Electron_Affinity_ev 0.321

PM7_Ionization_Energy_ev 9.254

PM7_Energy_Gap_ev 8.933

PM7_Global_Hardness_ev 4.4665

PM7_Global_Softness_ev 0.2238889510802642

PM7_Chemical_Potential_ev -4.7875

PM7_Electronigativity_ev 4.7875

PM7_Back_Donation_Energy_ev -1.116625

PM7_Electrophilicity_ev 2.565784870704131

OPENEYE_Name (9~{S},10~{E},14~{Z})-9-hydroxyoctadeca-10,14-dien-12-ynoic acid

SMILES C(#CC=CC(CCCCCCCC(=O)O)O)C=CCCC

Canonical_SMILES CCC/C=CC#C/C=C/[C@H](CCCCCCCC(=O)O)O

InChI 1/C18H28O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h4-5,11,14,17,19H,2-3,7,9-10,12-13,15-16H2,1H3,(H,20,21)/f/h20H

InChI_3D 1S/C18H28O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h4-5,11,14,17,19H,2-3,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b5-4-,14-11+/t17-/m1/s1

AuxInfo 1/1/N:8,11,9,5,3,1,14,2,15,13,4,16,12,6,17,10,18,7,21,19,20/E:(20,21)/F:8,11,9,5,3,1,14,2,15,13,4,16,12,6,17,10,18,7,21,20,19/rA:49cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;s1;s2;w3;w4;;;s5;s7;s8s9;s10;s12;s13;s14;s15;s16;s6s17;d7;s7;s18;s3;s4;s5;s6;s8;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;-1,0,0;2,0,0;-1.5,-.866,0;2.5,.866,0;11.5,.866,0;0,-3.4641,0;-1,-1.7321,0;10.5,.866,0;-.5,-2.5981,0;9.5,.866,0;8.5,.866,0;7.5,.866,0;6.5,.866,0;5.5,.866,0;4.5,.866,0;3.5,.866,0;12,0,0;12,1.732,0;3.5,1.866,0;-1.25,.433,0;2.25,-.433,0;-2,-.866,0;2.25,1.299,0;-.433,-3.7141,0;.433,-3.2141,0;.25,-3.8971,0;-1.433,-1.9821,0;-.567,-1.4821,0;10.5,.366,0;10.5,1.366,0;-.067,-2.3481,0;-.933,-2.8481,0;9.5,.366,0;9.5,1.366,0;8.5,.366,0;8.5,1.366,0;7.5,.366,0;7.5,1.366,0;6.5,.366,0;6.5,1.366,0;5.5,.366,0;5.5,1.366,0;4.5,.366,0;4.5,1.366,0;3.5,.366,0;12.5,1.732,0;3.067,2.116,0;

Duplicates ChEBI187091_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187091_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187091_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187091_s0.sdf

Formula	C₁₈H₂₈O₃
MW	292.42
InChIKey	DFVZVNJGUDAZDP-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	48
Rotat_Bonds	14
Unbranched_Chain	9
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	4.79
logP	4.0785
PSA	57.53
MR	88.7876
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.03178
PM7_Total_Energy_ev	-3474.48286
PM7_Electronic_Energy_ev	-22978.75001
PM7_Dipole_Debye	4.21919
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.254
PM7_LUMO_Energy_ev	-0.321
PM7_COSMO_Area_square_ang	395.24
PM7_COSMO_Volue_cubic_ang	413.96
PM7_Electron_Affinity_ev	0.321
PM7_Ionization_Energy_ev	9.254
PM7_Energy_Gap_ev	8.933
PM7_Global_Hardness_ev	4.4665
PM7_Global_Softness_ev	0.2238889510802642
PM7_Chemical_Potential_ev	-4.7875
PM7_Electronigativity_ev	4.7875
PM7_Back_Donation_Energy_ev	-1.116625
PM7_Electrophilicity_ev	2.565784870704131
OPENEYE_Name	(9~{S},10~{E},14~{Z})-9-hydroxyoctadeca-10,14-dien-12-ynoic acid
SMILES	C(#CC=CC(CCCCCCCC(=O)O)O)C=CCCC
Canonical_SMILES	CCC/C=CC#C/C=C/[C@H](CCCCCCCC(=O)O)O
InChI	1/C18H28O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h4-5,11,14,17,19H,2-3,7,9-10,12-13,15-16H2,1H3,(H,20,21)/f/h20H
InChI_3D	1S/C18H28O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h4-5,11,14,17,19H,2-3,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b5-4-,14-11+/t17-/m1/s1
AuxInfo	1/1/N:8,11,9,5,3,1,14,2,15,13,4,16,12,6,17,10,18,7,21,19,20/E:(20,21)/F:8,11,9,5,3,1,14,2,15,13,4,16,12,6,17,10,18,7,21,20,19/rA:49cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;s1;s2;w3;w4;;;s5;s7;s8s9;s10;s12;s13;s14;s15;s16;s6s17;d7;s7;s18;s3;s4;s5;s6;s8;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;-1,0,0;2,0,0;-1.5,-.866,0;2.5,.866,0;11.5,.866,0;0,-3.4641,0;-1,-1.7321,0;10.5,.866,0;-.5,-2.5981,0;9.5,.866,0;8.5,.866,0;7.5,.866,0;6.5,.866,0;5.5,.866,0;4.5,.866,0;3.5,.866,0;12,0,0;12,1.732,0;3.5,1.866,0;-1.25,.433,0;2.25,-.433,0;-2,-.866,0;2.25,1.299,0;-.433,-3.7141,0;.433,-3.2141,0;.25,-3.8971,0;-1.433,-1.9821,0;-.567,-1.4821,0;10.5,.366,0;10.5,1.366,0;-.067,-2.3481,0;-.933,-2.8481,0;9.5,.366,0;9.5,1.366,0;8.5,.366,0;8.5,1.366,0;7.5,.366,0;7.5,1.366,0;6.5,.366,0;6.5,1.366,0;5.5,.366,0;5.5,1.366,0;4.5,.366,0;4.5,1.366,0;3.5,.366,0;12.5,1.732,0;3.067,2.116,0;
Duplicates	ChEBI187091_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187091_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187091_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187091_s0.sdf