CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177969_s0 (94174)

Formula C₁₃H₂₀O₃

MW 224.3

InChIKey XUQIFDLHGYJREE-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 35

Rotat_Bonds 9

Unbranched_Chain 6

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 2.17

logP 2.6808

PSA 57.53

MR 66.1166

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.02627

PM7_Total_Energy_ev -2752.62782

PM7_Electronic_Energy_ev -16036.60165

PM7_Dipole_Debye 4.61957

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.979

PM7_LUMO_Energy_ev -0.931

PM7_COSMO_Area_square_ang 297.88

PM7_COSMO_Volue_cubic_ang 303.81

PM7_Electron_Affinity_ev 0.931

PM7_Ionization_Energy_ev 8.979

PM7_Energy_Gap_ev 8.048

PM7_Global_Hardness_ev 4.024

PM7_Global_Softness_ev 0.2485089463220676

PM7_Chemical_Potential_ev -4.955

PM7_Electronigativity_ev 4.955

PM7_Back_Donation_Energy_ev -1.006

PM7_Electrophilicity_ev 3.0506989314115307

OPENEYE_Name (2~{E},4~{E},6~{E},11~{R})-11-hydroxy-4-methyl-dodeca-2,4,6-trienoic acid

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

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

InChI 1/C13H20O3/c1-11(9-10-13(15)16)7-5-3-4-6-8-12(2)14/h3,5,7,9-10,12,14H,4,6,8H2,1-2H3,(H,15,16)/f/h15H

InChI_3D 1S/C13H20O3/c1-11(9-10-13(15)16)7-5-3-4-6-8-12(2)14/h3,5,7,9-10,12,14H,4,6,8H2,1-2H3,(H,15,16)/b5-3+,10-9+,11-7+/t12-/m1/s1

AuxInfo 1/1/N:8,9,5,10,3,11,4,12,1,2,6,13,7,16,14,15/E:(15,16)/F:8,9,5,10,3,11,4,12,1,2,6,13,7,16,15,14/rA:36cCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:w1;;s3;w3;s1w4;s2;s6;;s5;s10;s11;s9s12;d7;s7;s13;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s16;/rC:;-.5,-.866,0;-2,1.7321,0;-1.5,.866,0;-3,1.7321,0;-.5,.866,0;0,-1.7321,0;0,1.7321,0;-5.5,6.0622,0;-3.5,2.5981,0;-4,3.4641,0;-4.5,4.3301,0;-5,5.1962,0;1,-1.7321,0;-.5,-2.5981,0;-4.134,5.6962,0;.5,0,0;-1,-.866,0;-1.75,2.1651,0;-1.75,.433,0;-3.25,1.299,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-5.933,5.8122,0;-5.067,6.3122,0;-5.75,6.4952,0;-3.933,2.3481,0;-3.067,2.8481,0;-4.433,3.2141,0;-3.567,3.7141,0;-4.933,4.0801,0;-4.067,4.5801,0;-5.433,4.9462,0;-.25,-3.0311,0;-4.134,6.1962,0;

Duplicates ChEBI177969_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177969_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177969_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177969_s0.sdf

Formula	C₁₃H₂₀O₃
MW	224.3
InChIKey	XUQIFDLHGYJREE-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	35
Rotat_Bonds	9
Unbranched_Chain	6
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	2.17
logP	2.6808
PSA	57.53
MR	66.1166
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.02627
PM7_Total_Energy_ev	-2752.62782
PM7_Electronic_Energy_ev	-16036.60165
PM7_Dipole_Debye	4.61957
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.979
PM7_LUMO_Energy_ev	-0.931
PM7_COSMO_Area_square_ang	297.88
PM7_COSMO_Volue_cubic_ang	303.81
PM7_Electron_Affinity_ev	0.931
PM7_Ionization_Energy_ev	8.979
PM7_Energy_Gap_ev	8.048
PM7_Global_Hardness_ev	4.024
PM7_Global_Softness_ev	0.2485089463220676
PM7_Chemical_Potential_ev	-4.955
PM7_Electronigativity_ev	4.955
PM7_Back_Donation_Energy_ev	-1.006
PM7_Electrophilicity_ev	3.0506989314115307
OPENEYE_Name	(2~{E},4~{E},6~{E},11~{R})-11-hydroxy-4-methyl-dodeca-2,4,6-trienoic acid
SMILES	C(=CC(=O)O)C(=CC=CCCCC(C)O)C
Canonical_SMILES	C[C@H](CCC/C=C/C=C(/C=C/C(=O)O)C)O
InChI	1/C13H20O3/c1-11(9-10-13(15)16)7-5-3-4-6-8-12(2)14/h3,5,7,9-10,12,14H,4,6,8H2,1-2H3,(H,15,16)/f/h15H
InChI_3D	1S/C13H20O3/c1-11(9-10-13(15)16)7-5-3-4-6-8-12(2)14/h3,5,7,9-10,12,14H,4,6,8H2,1-2H3,(H,15,16)/b5-3+,10-9+,11-7+/t12-/m1/s1
AuxInfo	1/1/N:8,9,5,10,3,11,4,12,1,2,6,13,7,16,14,15/E:(15,16)/F:8,9,5,10,3,11,4,12,1,2,6,13,7,16,15,14/rA:36cCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:w1;;s3;w3;s1w4;s2;s6;;s5;s10;s11;s9s12;d7;s7;s13;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s16;/rC:;-.5,-.866,0;-2,1.7321,0;-1.5,.866,0;-3,1.7321,0;-.5,.866,0;0,-1.7321,0;0,1.7321,0;-5.5,6.0622,0;-3.5,2.5981,0;-4,3.4641,0;-4.5,4.3301,0;-5,5.1962,0;1,-1.7321,0;-.5,-2.5981,0;-4.134,5.6962,0;.5,0,0;-1,-.866,0;-1.75,2.1651,0;-1.75,.433,0;-3.25,1.299,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-5.933,5.8122,0;-5.067,6.3122,0;-5.75,6.4952,0;-3.933,2.3481,0;-3.067,2.8481,0;-4.433,3.2141,0;-3.567,3.7141,0;-4.933,4.0801,0;-4.067,4.5801,0;-5.433,4.9462,0;-.25,-3.0311,0;-4.134,6.1962,0;
Duplicates	ChEBI177969_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177969_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177969_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177969_s0.sdf