CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192930_t1 (106425)

Formula C₁₈H₂₇O₃

MW 291.41

InChIKey ZBOWZKUMGGIXLA-XBUXLNSENA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 49

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 48

Rotat_Bonds 14

Unbranched_Chain 11

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 1

XLogP3 0

XLogP 5.4

logP 4.8395

PSA 54.37

MR 89.1898

ABS 0.85

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.65739

PM7_Total_Energy_ev -3462.95074

PM7_Electronic_Energy_ev -23922.38313

PM7_Dipole_Debye 30.57976

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.435

PM7_LUMO_Energy_ev 0.684

PM7_COSMO_Area_square_ang 375.7

PM7_COSMO_Volue_cubic_ang 414.69

PM7_Electron_Affinity_ev -0.684

PM7_Ionization_Energy_ev 4.435

PM7_Energy_Gap_ev 5.119

PM7_Global_Hardness_ev 2.5595

PM7_Global_Softness_ev 0.39070130884938464

PM7_Chemical_Potential_ev -1.8755

PM7_Electronigativity_ev 1.8755

PM7_Back_Donation_Energy_ev -0.639875

PM7_Electrophilicity_ev 0.6871459757765188

OPENEYE_Name (9~{Z},11~{E},14~{E})-13-oxooctadeca-9,11,14-trienoate

SMILES C(=CC(=O)C=CCCC)C=CCCCCCCCC(=O)[O-]

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

InChI 1/C18H28O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,11-12,14-15H,2-6,8,10,13,16H2,1H3,(H,20,21)/p-1/fC18H27O3/q-1

InChI_3D 1S/C18H28O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,11-12,14-15H,2-6,8,10,13,16H2,1H3,(H,20,21)/b9-7-,14-11+,15-12+

AuxInfo 1/1/N:9,12,6,14,11,16,4,18,3,17,5,1,15,10,2,13,7,8,19,20,21/E:(20,21)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;w3;;s5;s2;;;w5s7;s4;s6s9;s8;s11;s13;s14;s15;s16s17;d7;d8;s8;s1;s2;s3;s4;s5;s6;s6;s9;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;-.5,-.866,0;-.5,.866,0;0,1.7321,0;-3,-1.7321,0;-3.5,-2.5981,0;-1.5,-.866,0;-4,8.6603,0;-4.5,-4.3301,0;-2,-1.7321,0;-.5,2.5981,0;-4,-3.4641,0;-3.5,7.7942,0;-1,3.4641,0;-3,6.9282,0;-1.5,4.3301,0;-2.5,6.0622,0;-2,5.1962,0;-2,0,0;-3.5,9.5263,0;-5,8.6603,0;.5,0,0;-.25,-1.299,0;-1,.866,0;.5,1.7321,0;-3.25,-1.299,0;-3.933,-2.3481,0;-3.067,-2.8481,0;-4.933,-4.0801,0;-4.067,-4.5801,0;-4.75,-4.7631,0;-1.75,-2.1651,0;-.933,2.3481,0;-.067,2.8481,0;-4.433,-3.2141,0;-3.567,-3.7141,0;-3.067,8.0442,0;-3.933,7.5442,0;-1.433,3.2141,0;-.567,3.7141,0;-2.567,7.1782,0;-3.433,6.6782,0;-1.933,4.0801,0;-1.067,4.5801,0;-2.067,6.3122,0;-2.933,5.8122,0;-2.433,4.9462,0;-1.567,5.4462,0;

Duplicates ChEBI192930_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192930_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192930_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192930_t1.sdf

Formula	C₁₈H₂₇O₃
MW	291.41
InChIKey	ZBOWZKUMGGIXLA-XBUXLNSENA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	49
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	48
Rotat_Bonds	14
Unbranched_Chain	11
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	1
XLogP3	0
XLogP	5.4
logP	4.8395
PSA	54.37
MR	89.1898
ABS	0.85
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.65739
PM7_Total_Energy_ev	-3462.95074
PM7_Electronic_Energy_ev	-23922.38313
PM7_Dipole_Debye	30.57976
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.435
PM7_LUMO_Energy_ev	0.684
PM7_COSMO_Area_square_ang	375.7
PM7_COSMO_Volue_cubic_ang	414.69
PM7_Electron_Affinity_ev	-0.684
PM7_Ionization_Energy_ev	4.435
PM7_Energy_Gap_ev	5.119
PM7_Global_Hardness_ev	2.5595
PM7_Global_Softness_ev	0.39070130884938464
PM7_Chemical_Potential_ev	-1.8755
PM7_Electronigativity_ev	1.8755
PM7_Back_Donation_Energy_ev	-0.639875
PM7_Electrophilicity_ev	0.6871459757765188
OPENEYE_Name	(9~{Z},11~{E},14~{E})-13-oxooctadeca-9,11,14-trienoate
SMILES	C(=CC(=O)C=CCCC)C=CCCCCCCCC(=O)[O-]
Canonical_SMILES	CCC/C=C/C(=O)/C=C/C=CCCCCCCCC(=O)O
InChI	1/C18H28O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,11-12,14-15H,2-6,8,10,13,16H2,1H3,(H,20,21)/p-1/fC18H27O3/q-1
InChI_3D	1S/C18H28O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,11-12,14-15H,2-6,8,10,13,16H2,1H3,(H,20,21)/b9-7-,14-11+,15-12+
AuxInfo	1/1/N:9,12,6,14,11,16,4,18,3,17,5,1,15,10,2,13,7,8,19,20,21/E:(20,21)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;w3;;s5;s2;;;w5s7;s4;s6s9;s8;s11;s13;s14;s15;s16s17;d7;d8;s8;s1;s2;s3;s4;s5;s6;s6;s9;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;-.5,-.866,0;-.5,.866,0;0,1.7321,0;-3,-1.7321,0;-3.5,-2.5981,0;-1.5,-.866,0;-4,8.6603,0;-4.5,-4.3301,0;-2,-1.7321,0;-.5,2.5981,0;-4,-3.4641,0;-3.5,7.7942,0;-1,3.4641,0;-3,6.9282,0;-1.5,4.3301,0;-2.5,6.0622,0;-2,5.1962,0;-2,0,0;-3.5,9.5263,0;-5,8.6603,0;.5,0,0;-.25,-1.299,0;-1,.866,0;.5,1.7321,0;-3.25,-1.299,0;-3.933,-2.3481,0;-3.067,-2.8481,0;-4.933,-4.0801,0;-4.067,-4.5801,0;-4.75,-4.7631,0;-1.75,-2.1651,0;-.933,2.3481,0;-.067,2.8481,0;-4.433,-3.2141,0;-3.567,-3.7141,0;-3.067,8.0442,0;-3.933,7.5442,0;-1.433,3.2141,0;-.567,3.7141,0;-2.567,7.1782,0;-3.433,6.6782,0;-1.933,4.0801,0;-1.067,4.5801,0;-2.067,6.3122,0;-2.933,5.8122,0;-2.433,4.9462,0;-1.567,5.4462,0;
Duplicates	ChEBI192930_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192930_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192930_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192930_t1.sdf