CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192539_t1 (106098)

Formula C₁₈H₃₁O₃

MW 295.44

InChIKey SBQFPIFSENQOQP-FLNGTLEANA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 53

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 52

Rotat_Bonds 16

Unbranched_Chain 8

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 5.89

logP 5.2875

PSA 54.37

MR 90.1378

ABS 0.85

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -213.60864

PM7_Total_Energy_ev -3518.40375

PM7_Electronic_Energy_ev -26983.73092

PM7_Dipole_Debye 23.59027

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.459

PM7_LUMO_Energy_ev 1.631

PM7_COSMO_Area_square_ang 357.77

PM7_COSMO_Volue_cubic_ang 433.06

PM7_Electron_Affinity_ev -1.631

PM7_Ionization_Energy_ev 4.459

PM7_Energy_Gap_ev 6.09

PM7_Global_Hardness_ev 3.045

PM7_Global_Softness_ev 0.3284072249589491

PM7_Chemical_Potential_ev -1.414

PM7_Electronigativity_ev 1.414

PM7_Back_Donation_Energy_ev -0.76125

PM7_Electrophilicity_ev 0.3283080459770115

OPENEYE_Name (~{E})-10-oxooctadec-11-enoate

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

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

InChI 1/C18H32O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h11,14H,2-10,12-13,15-16H2,1H3,(H,20,21)/p-1/fC18H31O3/q-1

InChI_3D 1S/C18H32O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h11,14H,2-10,12-13,15-16H2,1H3,(H,20,21)/b14-11+

AuxInfo 1/1/N:5,10,14,11,7,17,18,2,15,16,1,12,13,6,8,9,3,4,19,20,21/E:(20,21)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;w1s3;s2;s3;s4;s5;s7;s8;s9;s10s11;s12;s13;s15;s16s17;d3;d4;s4;s1;s2;s2;s5;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;-.5,-.866,0;0,1.7321,0;-4.5,9.5263,0;-3,-5.1962,0;-.5,.866,0;-1,-1.7321,0;-.5,2.5981,0;-4,8.6603,0;-2.5,-4.3301,0;-1.5,-2.5981,0;-1,3.4641,0;-3.5,7.7942,0;-2,-3.4641,0;-1.5,4.3301,0;-3,6.9282,0;-2,5.1962,0;-2.5,6.0622,0;1,1.7321,0;-4,10.3923,0;-5.5,9.5263,0;.5,0,0;-.933,-.616,0;-.067,-1.116,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.25,-5.6292,0;-1,.866,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.933,2.3481,0;-.067,2.8481,0;-3.567,8.9103,0;-4.433,8.4103,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.433,3.2141,0;-.567,3.7141,0;-3.067,8.0442,0;-3.933,7.5442,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.933,4.0801,0;-1.067,4.5801,0;-2.567,7.1782,0;-3.433,6.6782,0;-2.433,4.9462,0;-1.567,5.4462,0;-2.067,6.3122,0;-2.933,5.8122,0;

Duplicates ChEBI192539_t1;ChEBI194435_t1;ChEBI194436

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192539_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192539_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192539_t1.sdf

Formula	C₁₈H₃₁O₃
MW	295.44
InChIKey	SBQFPIFSENQOQP-FLNGTLEANA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	53
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	52
Rotat_Bonds	16
Unbranched_Chain	8
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	5.89
logP	5.2875
PSA	54.37
MR	90.1378
ABS	0.85
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-213.60864
PM7_Total_Energy_ev	-3518.40375
PM7_Electronic_Energy_ev	-26983.73092
PM7_Dipole_Debye	23.59027
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.459
PM7_LUMO_Energy_ev	1.631
PM7_COSMO_Area_square_ang	357.77
PM7_COSMO_Volue_cubic_ang	433.06
PM7_Electron_Affinity_ev	-1.631
PM7_Ionization_Energy_ev	4.459
PM7_Energy_Gap_ev	6.09
PM7_Global_Hardness_ev	3.045
PM7_Global_Softness_ev	0.3284072249589491
PM7_Chemical_Potential_ev	-1.414
PM7_Electronigativity_ev	1.414
PM7_Back_Donation_Energy_ev	-0.76125
PM7_Electrophilicity_ev	0.3283080459770115
OPENEYE_Name	(~{E})-10-oxooctadec-11-enoate
SMILES	C(=CC(=O)CCCCCCCCC(=O)[O-])CCCCCC
Canonical_SMILES	CCCCCC/C=C/C(=O)CCCCCCCCC(=O)O
InChI	1/C18H32O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h11,14H,2-10,12-13,15-16H2,1H3,(H,20,21)/p-1/fC18H31O3/q-1
InChI_3D	1S/C18H32O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h11,14H,2-10,12-13,15-16H2,1H3,(H,20,21)/b14-11+
AuxInfo	1/1/N:5,10,14,11,7,17,18,2,15,16,1,12,13,6,8,9,3,4,19,20,21/E:(20,21)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;w1s3;s2;s3;s4;s5;s7;s8;s9;s10s11;s12;s13;s15;s16s17;d3;d4;s4;s1;s2;s2;s5;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;-.5,-.866,0;0,1.7321,0;-4.5,9.5263,0;-3,-5.1962,0;-.5,.866,0;-1,-1.7321,0;-.5,2.5981,0;-4,8.6603,0;-2.5,-4.3301,0;-1.5,-2.5981,0;-1,3.4641,0;-3.5,7.7942,0;-2,-3.4641,0;-1.5,4.3301,0;-3,6.9282,0;-2,5.1962,0;-2.5,6.0622,0;1,1.7321,0;-4,10.3923,0;-5.5,9.5263,0;.5,0,0;-.933,-.616,0;-.067,-1.116,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.25,-5.6292,0;-1,.866,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.933,2.3481,0;-.067,2.8481,0;-3.567,8.9103,0;-4.433,8.4103,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.433,3.2141,0;-.567,3.7141,0;-3.067,8.0442,0;-3.933,7.5442,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.933,4.0801,0;-1.067,4.5801,0;-2.567,7.1782,0;-3.433,6.6782,0;-2.433,4.9462,0;-1.567,5.4462,0;-2.067,6.3122,0;-2.933,5.8122,0;
Duplicates	ChEBI192539_t1;ChEBI194435_t1;ChEBI194436
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192539_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192539_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192539_t1.sdf