CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180363 (96223)

Formula C₁₆H₂₆O₂

MW 250.38

InChIKey SBIXFICRPNNLIR-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 43

Rotat_Bonds 12

Unbranched_Chain 15

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.81

logP 4.8803

PSA 37.3

MR 79.3758

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.51123

PM7_Total_Energy_ev -2907.06564

PM7_Electronic_Energy_ev -20282.99507

PM7_Dipole_Debye 1.63524

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.644

PM7_LUMO_Energy_ev 0.777

PM7_COSMO_Area_square_ang 323.66

PM7_COSMO_Volue_cubic_ang 374.89

PM7_Electron_Affinity_ev -0.777

PM7_Ionization_Energy_ev 9.644

PM7_Energy_Gap_ev 10.421

PM7_Global_Hardness_ev 5.2105

PM7_Global_Softness_ev 0.19192016121293543

PM7_Chemical_Potential_ev -4.4335

PM7_Electronigativity_ev 4.4335

PM7_Back_Donation_Energy_ev -1.302625

PM7_Electrophilicity_ev 1.8861838835044622

OPENEYE_Name (4~{E},7~{E},10~{E})-hexadeca-4,7,10-trienoic acid

SMILES C(=CCC=CCCCCC)CC=CCCC(=O)O

Canonical_SMILES CCCCC/C=C/C/C=C/C/C=C/CCC(=O)O

InChI 1/C16H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h6-7,9-10,12-13H,2-5,8,11,14-15H2,1H3,(H,17,18)/f/h17H

InChI_3D 1S/C16H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h6-7,9-10,12-13H,2-5,8,11,14-15H2,1H3,(H,17,18)/b7-6+,10-9+,13-12+

AuxInfo 1/1/N:8,14,16,15,12,6,4,10,2,1,9,3,5,11,13,7,17,18/E:(17,18)/F:8,14,16,15,12,6,4,10,2,1,9,3,5,11,13,7,18,17/rA:44nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;s1s3;s2s4;s5;s6;s7s11;s8;s12;s14s15;d7;s7;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-2,5.1962,0;-.5,-6.0622,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-2.5,-2.5981,0;-1.5,4.3301,0;-1,-5.1962,0;-2,-3.4641,0;-1.5,-4.3301,0;-1.5,6.0622,0;-3,5.1962,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;0,2.5981,0;-3.5,-1.7321,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-2.067,-2.3481,0;-2.933,-2.8481,0;-1.067,4.5801,0;-1.933,4.0801,0;-1.433,-5.4462,0;-.567,-4.9462,0;-1.567,-3.2141,0;-2.433,-3.7141,0;-1.933,-4.5801,0;-1.067,-4.0801,0;-3.25,5.6292,0;

Duplicates ChEBI180363

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180363.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180363.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180363.sdf

Formula	C₁₆H₂₆O₂
MW	250.38
InChIKey	SBIXFICRPNNLIR-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	43
Rotat_Bonds	12
Unbranched_Chain	15
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.81
logP	4.8803
PSA	37.3
MR	79.3758
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.51123
PM7_Total_Energy_ev	-2907.06564
PM7_Electronic_Energy_ev	-20282.99507
PM7_Dipole_Debye	1.63524
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.644
PM7_LUMO_Energy_ev	0.777
PM7_COSMO_Area_square_ang	323.66
PM7_COSMO_Volue_cubic_ang	374.89
PM7_Electron_Affinity_ev	-0.777
PM7_Ionization_Energy_ev	9.644
PM7_Energy_Gap_ev	10.421
PM7_Global_Hardness_ev	5.2105
PM7_Global_Softness_ev	0.19192016121293543
PM7_Chemical_Potential_ev	-4.4335
PM7_Electronigativity_ev	4.4335
PM7_Back_Donation_Energy_ev	-1.302625
PM7_Electrophilicity_ev	1.8861838835044622
OPENEYE_Name	(4~{E},7~{E},10~{E})-hexadeca-4,7,10-trienoic acid
SMILES	C(=CCC=CCCCCC)CC=CCCC(=O)O
Canonical_SMILES	CCCCC/C=C/C/C=C/C/C=C/CCC(=O)O
InChI	1/C16H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h6-7,9-10,12-13H,2-5,8,11,14-15H2,1H3,(H,17,18)/f/h17H
InChI_3D	1S/C16H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h6-7,9-10,12-13H,2-5,8,11,14-15H2,1H3,(H,17,18)/b7-6+,10-9+,13-12+
AuxInfo	1/1/N:8,14,16,15,12,6,4,10,2,1,9,3,5,11,13,7,17,18/E:(17,18)/F:8,14,16,15,12,6,4,10,2,1,9,3,5,11,13,7,18,17/rA:44nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;s1s3;s2s4;s5;s6;s7s11;s8;s12;s14s15;d7;s7;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-2,5.1962,0;-.5,-6.0622,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-2.5,-2.5981,0;-1.5,4.3301,0;-1,-5.1962,0;-2,-3.4641,0;-1.5,-4.3301,0;-1.5,6.0622,0;-3,5.1962,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;0,2.5981,0;-3.5,-1.7321,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-2.067,-2.3481,0;-2.933,-2.8481,0;-1.067,4.5801,0;-1.933,4.0801,0;-1.433,-5.4462,0;-.567,-4.9462,0;-1.567,-3.2141,0;-2.433,-3.7141,0;-1.933,-4.5801,0;-1.067,-4.0801,0;-3.25,5.6292,0;
Duplicates	ChEBI180363
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180363.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180363.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180363.sdf