CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195372 (108477)

Formula C₁₇H₂₅O₃

MW 277.38

InChIKey BEHRKNVAYQNKGG-MLRZAQQTNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 46

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 45

Rotat_Bonds 13

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.49

logP 4.4494

PSA 54.37

MR 84.3828

ABS 0.85

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.04619

PM7_Total_Energy_ev -3313.26805

PM7_Electronic_Energy_ev -24400.72523

PM7_Dipole_Debye 9.16152

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.728

PM7_LUMO_Energy_ev 2.2

PM7_COSMO_Area_square_ang 318.65

PM7_COSMO_Volue_cubic_ang 396.74

PM7_Electron_Affinity_ev -2.2

PM7_Ionization_Energy_ev 4.728

PM7_Energy_Gap_ev 6.928

PM7_Global_Hardness_ev 3.464

PM7_Global_Softness_ev 0.28868360277136257

PM7_Chemical_Potential_ev -1.264

PM7_Electronigativity_ev 1.264

PM7_Back_Donation_Energy_ev -0.866

PM7_Electrophilicity_ev 0.23061431870669746

OPENEYE_Name (5~{Z},8~{E},10~{E})-12-oxoheptadeca-5,8,10-trienoate

SMILES C(=CC(=O)CCCCC)C=CCC=CCCCC(=O)[O-]

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

InChI 1/C17H26O3/c1-2-3-10-13-16(18)14-11-8-6-4-5-7-9-12-15-17(19)20/h5-8,11,14H,2-4,9-10,12-13,15H2,1H3,(H,19,20)/p-1/fC17H25O3/q-1

InChI_3D 1S/C17H26O3/c1-2-3-10-13-16(18)14-11-8-6-4-5-7-9-12-15-17(19)20/h5-8,11,14H,2-4,9-10,12-13,15H2,1H3,(H,19,20)/b7-5-,8-6+,14-11+

AuxInfo 1/1/N:9,14,17,10,5,4,6,3,11,16,1,15,12,2,13,7,8,19,18,20/E:(19,20)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCO-OOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;w3;;w5;s2;;;s4s5;s6;s7;s8;s9;s11s13;s12;s14s16;s8;d7;d8;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;-.5,-.866,0;-.5,.866,0;0,1.7321,0;-1,3.4641,0;-.5,4.3301,0;-1.5,-.866,0;-2.5,7.7942,0;-4,-5.1962,0;-.5,2.5981,0;-1,5.1962,0;-2,-1.7321,0;-2,6.9282,0;-3.5,-4.3301,0;-1.5,6.0622,0;-2.5,-2.5981,0;-3,-3.4641,0;-3.5,7.7942,0;-2,0,0;-2,8.6603,0;.5,0,0;-.25,-1.299,0;-1,.866,0;.5,1.7321,0;-1.5,3.4641,0;0,4.3301,0;-3.567,-5.4462,0;-4.433,-4.9462,0;-4.25,-5.6292,0;-.933,2.3481,0;-.067,2.8481,0;-1.433,4.9462,0;-.567,5.4462,0;-2.433,-1.4821,0;-1.567,-1.9821,0;-1.567,7.1782,0;-2.433,6.6782,0;-3.933,-4.0801,0;-3.067,-4.5801,0;-1.933,5.8122,0;-1.067,6.3122,0;-2.933,-2.3481,0;-2.067,-2.8481,0;-2.567,-3.7141,0;-3.433,-3.2141,0;

Duplicates ChEBI195372

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195372.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195372.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195372.sdf

Formula	C₁₇H₂₅O₃
MW	277.38
InChIKey	BEHRKNVAYQNKGG-MLRZAQQTNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	46
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	45
Rotat_Bonds	13
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.49
logP	4.4494
PSA	54.37
MR	84.3828
ABS	0.85
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.04619
PM7_Total_Energy_ev	-3313.26805
PM7_Electronic_Energy_ev	-24400.72523
PM7_Dipole_Debye	9.16152
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.728
PM7_LUMO_Energy_ev	2.2
PM7_COSMO_Area_square_ang	318.65
PM7_COSMO_Volue_cubic_ang	396.74
PM7_Electron_Affinity_ev	-2.2
PM7_Ionization_Energy_ev	4.728
PM7_Energy_Gap_ev	6.928
PM7_Global_Hardness_ev	3.464
PM7_Global_Softness_ev	0.28868360277136257
PM7_Chemical_Potential_ev	-1.264
PM7_Electronigativity_ev	1.264
PM7_Back_Donation_Energy_ev	-0.866
PM7_Electrophilicity_ev	0.23061431870669746
OPENEYE_Name	(5~{Z},8~{E},10~{E})-12-oxoheptadeca-5,8,10-trienoate
SMILES	C(=CC(=O)CCCCC)C=CCC=CCCCC(=O)[O-]
Canonical_SMILES	CCCCCC(=O)/C=C/C=C/C/C=CCCCC(=O)O
InChI	1/C17H26O3/c1-2-3-10-13-16(18)14-11-8-6-4-5-7-9-12-15-17(19)20/h5-8,11,14H,2-4,9-10,12-13,15H2,1H3,(H,19,20)/p-1/fC17H25O3/q-1
InChI_3D	1S/C17H26O3/c1-2-3-10-13-16(18)14-11-8-6-4-5-7-9-12-15-17(19)20/h5-8,11,14H,2-4,9-10,12-13,15H2,1H3,(H,19,20)/b7-5-,8-6+,14-11+
AuxInfo	1/1/N:9,14,17,10,5,4,6,3,11,16,1,15,12,2,13,7,8,19,18,20/E:(19,20)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCO-OOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;w3;;w5;s2;;;s4s5;s6;s7;s8;s9;s11s13;s12;s14s16;s8;d7;d8;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;-.5,-.866,0;-.5,.866,0;0,1.7321,0;-1,3.4641,0;-.5,4.3301,0;-1.5,-.866,0;-2.5,7.7942,0;-4,-5.1962,0;-.5,2.5981,0;-1,5.1962,0;-2,-1.7321,0;-2,6.9282,0;-3.5,-4.3301,0;-1.5,6.0622,0;-2.5,-2.5981,0;-3,-3.4641,0;-3.5,7.7942,0;-2,0,0;-2,8.6603,0;.5,0,0;-.25,-1.299,0;-1,.866,0;.5,1.7321,0;-1.5,3.4641,0;0,4.3301,0;-3.567,-5.4462,0;-4.433,-4.9462,0;-4.25,-5.6292,0;-.933,2.3481,0;-.067,2.8481,0;-1.433,4.9462,0;-.567,5.4462,0;-2.433,-1.4821,0;-1.567,-1.9821,0;-1.567,7.1782,0;-2.433,6.6782,0;-3.933,-4.0801,0;-3.067,-4.5801,0;-1.933,5.8122,0;-1.067,6.3122,0;-2.933,-2.3481,0;-2.067,-2.8481,0;-2.567,-3.7141,0;-3.433,-3.2141,0;
Duplicates	ChEBI195372
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195372.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195372.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195372.sdf