CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186934_s0 (101408)

Formula C₁₇H₂₆O₃

MW 278.39

InChIKey SKEXYIDHVDOQQP-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 45

Rotat_Bonds 14

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 3.55

logP 3.6884

PSA 57.53

MR 83.9806

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.65153

PM7_Total_Energy_ev -3324.02627

PM7_Electronic_Energy_ev -23889.84889

PM7_Dipole_Debye 1.53434

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.936

PM7_LUMO_Energy_ev 0.78

PM7_COSMO_Area_square_ang 338.3

PM7_COSMO_Volue_cubic_ang 403.86

PM7_Electron_Affinity_ev -0.78

PM7_Ionization_Energy_ev 9.936

PM7_Energy_Gap_ev 10.716

PM7_Global_Hardness_ev 5.358

PM7_Global_Softness_ev 0.1866368047779022

PM7_Chemical_Potential_ev -4.578

PM7_Electronigativity_ev 4.578

PM7_Back_Donation_Energy_ev -1.3395

PM7_Electrophilicity_ev 1.955774916013438

OPENEYE_Name (7~{S},11~{E})-7-hydroxyheptadeca-11,16-dien-8-ynoic acid

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

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

InChI 1/C17H26O3/c1-2-3-4-5-6-7-8-10-13-16(18)14-11-9-12-15-17(19)20/h2,6-7,16,18H,1,3-5,8-9,11-12,14-15H2,(H,19,20)/f/h19H

InChI_3D 1S/C17H26O3/c1-2-3-4-5-6-7-8-10-13-16(18)14-11-9-12-15-17(19)20/h2,6-7,16,18H,1,3-5,8-9,11-12,14-15H2,(H,19,20)/b7-6+/t16-/m1/s1

AuxInfo 1/1/N:3,4,9,12,10,6,5,8,14,1,15,13,2,16,11,17,7,20,18,19/E:(19,20)/F:3,4,9,12,10,6,5,8,14,1,15,13,2,16,11,17,7,20,19,18/rA:46cCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;w5;;s1s5;s4;s6;s7;s9s10;s11;s13;s14;s15;s2s16;d7;s7;s17;s3;s3;s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;s20;/rC:;1,0,0;-7,1.7321,0;-6.5,.866,0;-2,0,0;-2.5,.866,0;8,0,0;-1,0,0;-5.5,.866,0;-3.5,.866,0;7,0,0;-4.5,.866,0;6,0,0;5,0,0;4,0,0;3,0,0;2,0,0;8.5,-.866,0;8.5,.866,0;2,1,0;-7.5,1.7321,0;-6.75,2.1651,0;-6.75,.433,0;-2.25,-.433,0;-2.25,1.299,0;-1,-.5,0;-1,.5,0;-5.5,1.366,0;-5.5,.366,0;-3.5,.366,0;-3.5,1.366,0;7,-.5,0;7,.5,0;-4.5,1.366,0;-4.5,.366,0;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;9,.866,0;1.567,1.25,0;

Duplicates ChEBI186934_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186934_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186934_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186934_s0.sdf

Formula	C₁₇H₂₆O₃
MW	278.39
InChIKey	SKEXYIDHVDOQQP-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	45
Rotat_Bonds	14
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	3.55
logP	3.6884
PSA	57.53
MR	83.9806
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.65153
PM7_Total_Energy_ev	-3324.02627
PM7_Electronic_Energy_ev	-23889.84889
PM7_Dipole_Debye	1.53434
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.936
PM7_LUMO_Energy_ev	0.78
PM7_COSMO_Area_square_ang	338.3
PM7_COSMO_Volue_cubic_ang	403.86
PM7_Electron_Affinity_ev	-0.78
PM7_Ionization_Energy_ev	9.936
PM7_Energy_Gap_ev	10.716
PM7_Global_Hardness_ev	5.358
PM7_Global_Softness_ev	0.1866368047779022
PM7_Chemical_Potential_ev	-4.578
PM7_Electronigativity_ev	4.578
PM7_Back_Donation_Energy_ev	-1.3395
PM7_Electrophilicity_ev	1.955774916013438
OPENEYE_Name	(7~{S},11~{E})-7-hydroxyheptadeca-11,16-dien-8-ynoic acid
SMILES	C(#CC(CCCCCC(=O)O)O)CC=CCCCC=C
Canonical_SMILES	C=CCCC/C=C/CC#C[C@H](CCCCCC(=O)O)O
InChI	1/C17H26O3/c1-2-3-4-5-6-7-8-10-13-16(18)14-11-9-12-15-17(19)20/h2,6-7,16,18H,1,3-5,8-9,11-12,14-15H2,(H,19,20)/f/h19H
InChI_3D	1S/C17H26O3/c1-2-3-4-5-6-7-8-10-13-16(18)14-11-9-12-15-17(19)20/h2,6-7,16,18H,1,3-5,8-9,11-12,14-15H2,(H,19,20)/b7-6+/t16-/m1/s1
AuxInfo	1/1/N:3,4,9,12,10,6,5,8,14,1,15,13,2,16,11,17,7,20,18,19/E:(19,20)/F:3,4,9,12,10,6,5,8,14,1,15,13,2,16,11,17,7,20,19,18/rA:46cCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;w5;;s1s5;s4;s6;s7;s9s10;s11;s13;s14;s15;s2s16;d7;s7;s17;s3;s3;s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;s20;/rC:;1,0,0;-7,1.7321,0;-6.5,.866,0;-2,0,0;-2.5,.866,0;8,0,0;-1,0,0;-5.5,.866,0;-3.5,.866,0;7,0,0;-4.5,.866,0;6,0,0;5,0,0;4,0,0;3,0,0;2,0,0;8.5,-.866,0;8.5,.866,0;2,1,0;-7.5,1.7321,0;-6.75,2.1651,0;-6.75,.433,0;-2.25,-.433,0;-2.25,1.299,0;-1,-.5,0;-1,.5,0;-5.5,1.366,0;-5.5,.366,0;-3.5,.366,0;-3.5,1.366,0;7,-.5,0;7,.5,0;-4.5,1.366,0;-4.5,.366,0;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;9,.866,0;1.567,1.25,0;
Duplicates	ChEBI186934_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186934_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186934_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186934_s0.sdf