CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187228_p7 (101669)

Formula C₁₈H₂₅O₂

MW 273.39

InChIKey FCCQJXSEMADYEB-BNDBMWJUNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 46

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 45

Rotat_Bonds 12

Unbranched_Chain 17

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.16

logP 4.5549

PSA 37.3

MR 86.2618

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.74372

PM7_Total_Energy_ev -3139.06934

PM7_Electronic_Energy_ev -19506.95213

PM7_Dipole_Debye 43.82574

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.349

PM7_LUMO_Energy_ev 1.71

PM7_COSMO_Area_square_ang 385.46

PM7_COSMO_Volue_cubic_ang 389.02

PM7_Electron_Affinity_ev -1.71

PM7_Ionization_Energy_ev 4.349

PM7_Energy_Gap_ev 6.059

PM7_Global_Hardness_ev 3.0295

PM7_Global_Softness_ev 0.3300874731803928

PM7_Chemical_Potential_ev -1.3195

PM7_Electronigativity_ev 1.3195

PM7_Back_Donation_Energy_ev -0.757375

PM7_Electrophilicity_ev 0.2873543901633933

OPENEYE_Name (~{E})-octadec-9-en-12,14-diynoate

SMILES C(#CCC=CCCCCCCCC(=O)[O-])C#CCCC

Canonical_SMILES CCCC#CC#CC/C=C/CCCCCCCC(=O)O

InChI 1/C18H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-3,8,11-17H2,1H3,(H,19,20)/p-1/fC18H25O2/q-1

InChI_3D 1S/C18H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-3,8,11-17H2,1H3,(H,19,20)/b10-9+

AuxInfo 1/1/N:8,13,10,4,2,1,3,9,5,6,11,14,16,18,17,15,12,7,19,20/E:(19,20)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCOO-HHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;t1;t2;;w5;;;s3s5;s4;s6;s7;s8s10;s11;s12;s14;s15;s16s17;d7;s7;s5;s6;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;1,0,0;-1,0,0;2,0,0;-3,0,0;-3.5,.866,0;-11.5,.866,0;3,-2,0;-2,0,0;3,0,0;-4.5,.866,0;-10.5,.866,0;3,-1,0;-5.5,.866,0;-9.5,.866,0;-6.5,.866,0;-8.5,.866,0;-7.5,.866,0;-12,1.7321,0;-12,0,0;-3.25,-.433,0;-3.25,1.299,0;3.5,-2,0;2.5,-2,0;3,-2.5,0;-2,-.5,0;-2,.5,0;3.5,0,0;3,.5,0;-4.5,.366,0;-4.5,1.366,0;-10.5,1.366,0;-10.5,.366,0;2.5,-1,0;3.5,-1,0;-5.5,.366,0;-5.5,1.366,0;-9.5,1.366,0;-9.5,.366,0;-6.5,.366,0;-6.5,1.366,0;-8.5,1.366,0;-8.5,.366,0;-7.5,.366,0;-7.5,1.366,0;

Duplicates ChEBI187228_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187228_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187228_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187228_p7.sdf

Formula	C₁₈H₂₅O₂
MW	273.39
InChIKey	FCCQJXSEMADYEB-BNDBMWJUNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	46
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	45
Rotat_Bonds	12
Unbranched_Chain	17
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.16
logP	4.5549
PSA	37.3
MR	86.2618
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.74372
PM7_Total_Energy_ev	-3139.06934
PM7_Electronic_Energy_ev	-19506.95213
PM7_Dipole_Debye	43.82574
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.349
PM7_LUMO_Energy_ev	1.71
PM7_COSMO_Area_square_ang	385.46
PM7_COSMO_Volue_cubic_ang	389.02
PM7_Electron_Affinity_ev	-1.71
PM7_Ionization_Energy_ev	4.349
PM7_Energy_Gap_ev	6.059
PM7_Global_Hardness_ev	3.0295
PM7_Global_Softness_ev	0.3300874731803928
PM7_Chemical_Potential_ev	-1.3195
PM7_Electronigativity_ev	1.3195
PM7_Back_Donation_Energy_ev	-0.757375
PM7_Electrophilicity_ev	0.2873543901633933
OPENEYE_Name	(~{E})-octadec-9-en-12,14-diynoate
SMILES	C(#CCC=CCCCCCCCC(=O)[O-])C#CCCC
Canonical_SMILES	CCCC#CC#CC/C=C/CCCCCCCC(=O)O
InChI	1/C18H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-3,8,11-17H2,1H3,(H,19,20)/p-1/fC18H25O2/q-1
InChI_3D	1S/C18H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-3,8,11-17H2,1H3,(H,19,20)/b10-9+
AuxInfo	1/1/N:8,13,10,4,2,1,3,9,5,6,11,14,16,18,17,15,12,7,19,20/E:(19,20)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCOO-HHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;t1;t2;;w5;;;s3s5;s4;s6;s7;s8s10;s11;s12;s14;s15;s16s17;d7;s7;s5;s6;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;1,0,0;-1,0,0;2,0,0;-3,0,0;-3.5,.866,0;-11.5,.866,0;3,-2,0;-2,0,0;3,0,0;-4.5,.866,0;-10.5,.866,0;3,-1,0;-5.5,.866,0;-9.5,.866,0;-6.5,.866,0;-8.5,.866,0;-7.5,.866,0;-12,1.7321,0;-12,0,0;-3.25,-.433,0;-3.25,1.299,0;3.5,-2,0;2.5,-2,0;3,-2.5,0;-2,-.5,0;-2,.5,0;3.5,0,0;3,.5,0;-4.5,.366,0;-4.5,1.366,0;-10.5,1.366,0;-10.5,.366,0;2.5,-1,0;3.5,-1,0;-5.5,.366,0;-5.5,1.366,0;-9.5,1.366,0;-9.5,.366,0;-6.5,.366,0;-6.5,1.366,0;-8.5,1.366,0;-8.5,.366,0;-7.5,.366,0;-7.5,1.366,0;
Duplicates	ChEBI187228_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187228_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187228_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187228_p7.sdf