CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183626_s0 (98428)

Formula C₁₈H₂₈O₃

MW 292.42

InChIKey KICRKYKTMPUVKC-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 15

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 4.45

logP 4.0785

PSA 57.53

MR 88.7876

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.17316

PM7_Total_Energy_ev -3474.04205

PM7_Electronic_Energy_ev -25440.54567

PM7_Dipole_Debye 2.70018

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.313

PM7_LUMO_Energy_ev 0.428

PM7_COSMO_Area_square_ang 369.57

PM7_COSMO_Volue_cubic_ang 420.44

PM7_Electron_Affinity_ev -0.428

PM7_Ionization_Energy_ev 9.313

PM7_Energy_Gap_ev 9.741

PM7_Global_Hardness_ev 4.8705

PM7_Global_Softness_ev 0.2053177291859152

PM7_Chemical_Potential_ev -4.4425

PM7_Electronigativity_ev 4.4425

PM7_Back_Donation_Energy_ev -1.217625

PM7_Electrophilicity_ev 2.0260554614515964

OPENEYE_Name (8~{S},11~{E})-8-hydroxyoctadeca-11,17-dien-9-ynoic acid

SMILES C(#CC(CCCCCCC(=O)O)O)C=CCCCCC=C

Canonical_SMILES C=CCCCC/C=C/C#C[C@H](CCCCCCC(=O)O)O

InChI 1/C18H28O3/c1-2-3-4-5-6-7-8-11-14-17(19)15-12-9-10-13-16-18(20)21/h2,7-8,17,19H,1,3-6,9-10,12-13,15-16H2,(H,20,21)/f/h20H

InChI_3D 1S/C18H28O3/c1-2-3-4-5-6-7-8-11-14-17(19)15-12-9-10-13-16-18(20)21/h2,7-8,17,19H,1,3-6,9-10,12-13,15-16H2,(H,20,21)/b8-7+/t17-/m1/s1

AuxInfo 1/1/N:3,5,8,11,12,9,6,4,15,14,1,16,13,2,17,10,18,7,21,19,20/E:(20,21)/F:3,5,8,11,12,9,6,4,15,14,1,16,13,2,17,10,18,7,21,20,19/rA:49cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;s1;d3;w4;;s5;s6;s7;s8;s9s11;s10;s13;s14;s15;s16;s2s17;d7;s7;s18;s3;s3;s4;s5;s6;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;-7,-1.732,0;-1,0,0;-6.5,-.866,0;-1.5,-.866,0;9,0,0;-5.5,-.866,0;-2.5,-.866,0;8,0,0;-4.5,-.866,0;-3.5,-.866,0;7,0,0;6,0,0;5,0,0;4,0,0;3,0,0;2,0,0;9.5,-.866,0;9.5,.866,0;2,1,0;-7.5,-1.732,0;-6.75,-2.1651,0;-1.25,.433,0;-6.75,-.433,0;-1.25,-1.299,0;-5.5,-.366,0;-5.5,-1.366,0;-2.5,-1.366,0;-2.5,-.366,0;8,-.5,0;8,.5,0;-4.5,-.366,0;-4.5,-1.366,0;-3.5,-1.366,0;-3.5,-.366,0;7,-.5,0;7,.5,0;6,-.5,0;6,.5,0;5,-.5,0;5,.5,0;4,-.5,0;4,.5,0;3,-.5,0;3,.5,0;2,-.5,0;10,.866,0;1.567,1.25,0;

Duplicates ChEBI183626_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183626_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183626_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183626_s0.sdf

Formula	C₁₈H₂₈O₃
MW	292.42
InChIKey	KICRKYKTMPUVKC-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	15
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	4.45
logP	4.0785
PSA	57.53
MR	88.7876
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.17316
PM7_Total_Energy_ev	-3474.04205
PM7_Electronic_Energy_ev	-25440.54567
PM7_Dipole_Debye	2.70018
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.313
PM7_LUMO_Energy_ev	0.428
PM7_COSMO_Area_square_ang	369.57
PM7_COSMO_Volue_cubic_ang	420.44
PM7_Electron_Affinity_ev	-0.428
PM7_Ionization_Energy_ev	9.313
PM7_Energy_Gap_ev	9.741
PM7_Global_Hardness_ev	4.8705
PM7_Global_Softness_ev	0.2053177291859152
PM7_Chemical_Potential_ev	-4.4425
PM7_Electronigativity_ev	4.4425
PM7_Back_Donation_Energy_ev	-1.217625
PM7_Electrophilicity_ev	2.0260554614515964
OPENEYE_Name	(8~{S},11~{E})-8-hydroxyoctadeca-11,17-dien-9-ynoic acid
SMILES	C(#CC(CCCCCCC(=O)O)O)C=CCCCCC=C
Canonical_SMILES	C=CCCCC/C=C/C#C[C@H](CCCCCCC(=O)O)O
InChI	1/C18H28O3/c1-2-3-4-5-6-7-8-11-14-17(19)15-12-9-10-13-16-18(20)21/h2,7-8,17,19H,1,3-6,9-10,12-13,15-16H2,(H,20,21)/f/h20H
InChI_3D	1S/C18H28O3/c1-2-3-4-5-6-7-8-11-14-17(19)15-12-9-10-13-16-18(20)21/h2,7-8,17,19H,1,3-6,9-10,12-13,15-16H2,(H,20,21)/b8-7+/t17-/m1/s1
AuxInfo	1/1/N:3,5,8,11,12,9,6,4,15,14,1,16,13,2,17,10,18,7,21,19,20/E:(20,21)/F:3,5,8,11,12,9,6,4,15,14,1,16,13,2,17,10,18,7,21,20,19/rA:49cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;s1;d3;w4;;s5;s6;s7;s8;s9s11;s10;s13;s14;s15;s16;s2s17;d7;s7;s18;s3;s3;s4;s5;s6;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;-7,-1.732,0;-1,0,0;-6.5,-.866,0;-1.5,-.866,0;9,0,0;-5.5,-.866,0;-2.5,-.866,0;8,0,0;-4.5,-.866,0;-3.5,-.866,0;7,0,0;6,0,0;5,0,0;4,0,0;3,0,0;2,0,0;9.5,-.866,0;9.5,.866,0;2,1,0;-7.5,-1.732,0;-6.75,-2.1651,0;-1.25,.433,0;-6.75,-.433,0;-1.25,-1.299,0;-5.5,-.366,0;-5.5,-1.366,0;-2.5,-1.366,0;-2.5,-.366,0;8,-.5,0;8,.5,0;-4.5,-.366,0;-4.5,-1.366,0;-3.5,-1.366,0;-3.5,-.366,0;7,-.5,0;7,.5,0;6,-.5,0;6,.5,0;5,-.5,0;5,.5,0;4,-.5,0;4,.5,0;3,-.5,0;3,.5,0;2,-.5,0;10,.866,0;1.567,1.25,0;
Duplicates	ChEBI183626_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183626_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183626_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183626_s0.sdf