CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186674 (101178)

Formula C₁₈H₃₀O₃

MW 294.43

InChIKey AUBZNAUZNGCKAN-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 50

Rotat_Bonds 15

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 1

XLogP3 0

XLogP 5.03

logP 4.3025

PSA 57.53

MR 89.2616

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.6227

PM7_Total_Energy_ev -3502.12834

PM7_Electronic_Energy_ev -23485.93532

PM7_Dipole_Debye 1.3058

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.66

PM7_LUMO_Energy_ev 0.035

PM7_COSMO_Area_square_ang 404.14

PM7_COSMO_Volue_cubic_ang 416.54

PM7_Electron_Affinity_ev -0.035

PM7_Ionization_Energy_ev 9.66

PM7_Energy_Gap_ev 9.695

PM7_Global_Hardness_ev 4.8475

PM7_Global_Softness_ev 0.20629190304280556

PM7_Chemical_Potential_ev -4.8125

PM7_Electronigativity_ev 4.8125

PM7_Back_Donation_Energy_ev -1.211875

PM7_Electrophilicity_ev 2.388876353790614

OPENEYE_Name (~{E},9~{S})-9-hydroxyoctadec-10-en-12-ynoic acid

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

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

InChI 1/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/f/h20H

InChI_3D 1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b14-11+/t17-/m1/s1

AuxInfo 1/1/N:6,9,12,10,7,2,14,1,15,13,3,16,11,4,17,8,18,5,21,19,20/E:(20,21)/F:6,9,12,10,7,2,14,1,15,13,3,16,11,4,17,8,18,5,21,20,19/rA:51cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;s1;w3;;;s2;s5;s6;s7;s8;s9s10;s11;s13;s14;s15;s16;s4s17;d5;s5;s18;s3;s4;s6;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;-1,0,0;-1.5,-.866,0;-10.5,-.866,0;2,-4,0;2,0,0;-9.5,-.866,0;2,-3,0;2,-1,0;-8.5,-.866,0;2,-2,0;-7.5,-.866,0;-6.5,-.866,0;-5.5,-.866,0;-4.5,-.866,0;-3.5,-.866,0;-2.5,-.866,0;-11,0,0;-11,-1.732,0;-2.5,-1.866,0;-1.25,.433,0;-1.25,-1.299,0;2.5,-4,0;1.5,-4,0;2,-4.5,0;2,.5,0;2.5,0,0;-9.5,-.366,0;-9.5,-1.366,0;1.5,-3,0;2.5,-3,0;2.5,-1,0;1.5,-1,0;-8.5,-.366,0;-8.5,-1.366,0;1.5,-2,0;2.5,-2,0;-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;-3.5,-1.366,0;-2.5,-.366,0;-11.5,-1.732,0;-2.067,-2.116,0;

Duplicates ChEBI186674

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186674.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186674.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186674.sdf

Formula	C₁₈H₃₀O₃
MW	294.43
InChIKey	AUBZNAUZNGCKAN-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	50
Rotat_Bonds	15
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	1
XLogP3	0
XLogP	5.03
logP	4.3025
PSA	57.53
MR	89.2616
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.6227
PM7_Total_Energy_ev	-3502.12834
PM7_Electronic_Energy_ev	-23485.93532
PM7_Dipole_Debye	1.3058
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.66
PM7_LUMO_Energy_ev	0.035
PM7_COSMO_Area_square_ang	404.14
PM7_COSMO_Volue_cubic_ang	416.54
PM7_Electron_Affinity_ev	-0.035
PM7_Ionization_Energy_ev	9.66
PM7_Energy_Gap_ev	9.695
PM7_Global_Hardness_ev	4.8475
PM7_Global_Softness_ev	0.20629190304280556
PM7_Chemical_Potential_ev	-4.8125
PM7_Electronigativity_ev	4.8125
PM7_Back_Donation_Energy_ev	-1.211875
PM7_Electrophilicity_ev	2.388876353790614
OPENEYE_Name	(~{E},9~{S})-9-hydroxyoctadec-10-en-12-ynoic acid
SMILES	C(#CCCCCC)C=CC(CCCCCCCC(=O)O)O
Canonical_SMILES	CCCCCC#C/C=C/[C@H](CCCCCCCC(=O)O)O
InChI	1/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/f/h20H
InChI_3D	1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b14-11+/t17-/m1/s1
AuxInfo	1/1/N:6,9,12,10,7,2,14,1,15,13,3,16,11,4,17,8,18,5,21,19,20/E:(20,21)/F:6,9,12,10,7,2,14,1,15,13,3,16,11,4,17,8,18,5,21,20,19/rA:51cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;s1;w3;;;s2;s5;s6;s7;s8;s9s10;s11;s13;s14;s15;s16;s4s17;d5;s5;s18;s3;s4;s6;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;-1,0,0;-1.5,-.866,0;-10.5,-.866,0;2,-4,0;2,0,0;-9.5,-.866,0;2,-3,0;2,-1,0;-8.5,-.866,0;2,-2,0;-7.5,-.866,0;-6.5,-.866,0;-5.5,-.866,0;-4.5,-.866,0;-3.5,-.866,0;-2.5,-.866,0;-11,0,0;-11,-1.732,0;-2.5,-1.866,0;-1.25,.433,0;-1.25,-1.299,0;2.5,-4,0;1.5,-4,0;2,-4.5,0;2,.5,0;2.5,0,0;-9.5,-.366,0;-9.5,-1.366,0;1.5,-3,0;2.5,-3,0;2.5,-1,0;1.5,-1,0;-8.5,-.366,0;-8.5,-1.366,0;1.5,-2,0;2.5,-2,0;-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;-3.5,-1.366,0;-2.5,-.366,0;-11.5,-1.732,0;-2.067,-2.116,0;
Duplicates	ChEBI186674
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186674.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186674.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186674.sdf