CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190723 (104627)

Formula C₁₇H₂₆O₂

MW 262.39

InChIKey QOYXWEKJKKTXDY-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 44

Rotat_Bonds 12

Unbranched_Chain 16

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 1

XLogP3 0

XLogP 5.2

logP 4.3888

PSA 37.3

MR 81.9288

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.70808

PM7_Total_Energy_ev -3028.76643

PM7_Electronic_Energy_ev -22877.68317

PM7_Dipole_Debye 1.81826

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.971

PM7_LUMO_Energy_ev 0.931

PM7_COSMO_Area_square_ang 308.77

PM7_COSMO_Volue_cubic_ang 386.26

PM7_Electron_Affinity_ev -0.931

PM7_Ionization_Energy_ev 9.971

PM7_Energy_Gap_ev 10.902

PM7_Global_Hardness_ev 5.451

PM7_Global_Softness_ev 0.183452577508714

PM7_Chemical_Potential_ev -4.52

PM7_Electronigativity_ev 4.52

PM7_Back_Donation_Energy_ev -1.36275

PM7_Electrophilicity_ev 1.8740047697670152

OPENEYE_Name heptadeca-7,10-diynoic acid

SMILES C(#CCCCCCC(=O)O)CC#CCCCCCC

Canonical_SMILES CCCCCCC#CCC#CCCCCCC(=O)O

InChI 1/C17H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-6,9,12-16H2,1H3,(H,18,19)/f/h18H

InChI_3D 1S/C17H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-6,9,12-16H2,1H3,(H,18,19)

AuxInfo 1/1/N:6,11,15,17,13,9,4,2,7,1,3,8,12,16,14,10,5,18,19/E:(18,19)/F:6,11,15,17,13,9,4,2,7,1,3,8,12,16,14,10,5,19,18/rA:45nCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;t1;t2;;;s1s2;s3;s4;s5;s6;s8;s9;s10;s11;s12s14;s13s15;d5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;/rC:;-2,0,0;1,0,0;-3,0,0;7,0,0;-4,5,0;-1,0,0;2,0,0;-4,0,0;6,0,0;-4,4,0;3,0,0;-4,1,0;5,0,0;-4,3,0;4,0,0;-4,2,0;7.5,-.866,0;7.5,.866,0;-4.5,5,0;-3.5,5,0;-4,5.5,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;-4.5,0,0;-4,-.5,0;6,-.5,0;6,.5,0;-3.5,4,0;-4.5,4,0;3,.5,0;3,-.5,0;-4.5,1,0;-3.5,1,0;5,-.5,0;5,.5,0;-3.5,3,0;-4.5,3,0;4,.5,0;4,-.5,0;-4.5,2,0;-3.5,2,0;8,.866,0;

Duplicates ChEBI190723

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190723.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190723.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190723.sdf

Formula	C₁₇H₂₆O₂
MW	262.39
InChIKey	QOYXWEKJKKTXDY-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	44
Rotat_Bonds	12
Unbranched_Chain	16
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	1
XLogP3	0
XLogP	5.2
logP	4.3888
PSA	37.3
MR	81.9288
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.70808
PM7_Total_Energy_ev	-3028.76643
PM7_Electronic_Energy_ev	-22877.68317
PM7_Dipole_Debye	1.81826
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.971
PM7_LUMO_Energy_ev	0.931
PM7_COSMO_Area_square_ang	308.77
PM7_COSMO_Volue_cubic_ang	386.26
PM7_Electron_Affinity_ev	-0.931
PM7_Ionization_Energy_ev	9.971
PM7_Energy_Gap_ev	10.902
PM7_Global_Hardness_ev	5.451
PM7_Global_Softness_ev	0.183452577508714
PM7_Chemical_Potential_ev	-4.52
PM7_Electronigativity_ev	4.52
PM7_Back_Donation_Energy_ev	-1.36275
PM7_Electrophilicity_ev	1.8740047697670152
OPENEYE_Name	heptadeca-7,10-diynoic acid
SMILES	C(#CCCCCCC(=O)O)CC#CCCCCCC
Canonical_SMILES	CCCCCCC#CCC#CCCCCCC(=O)O
InChI	1/C17H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-6,9,12-16H2,1H3,(H,18,19)/f/h18H
InChI_3D	1S/C17H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-6,9,12-16H2,1H3,(H,18,19)
AuxInfo	1/1/N:6,11,15,17,13,9,4,2,7,1,3,8,12,16,14,10,5,18,19/E:(18,19)/F:6,11,15,17,13,9,4,2,7,1,3,8,12,16,14,10,5,19,18/rA:45nCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;t1;t2;;;s1s2;s3;s4;s5;s6;s8;s9;s10;s11;s12s14;s13s15;d5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;/rC:;-2,0,0;1,0,0;-3,0,0;7,0,0;-4,5,0;-1,0,0;2,0,0;-4,0,0;6,0,0;-4,4,0;3,0,0;-4,1,0;5,0,0;-4,3,0;4,0,0;-4,2,0;7.5,-.866,0;7.5,.866,0;-4.5,5,0;-3.5,5,0;-4,5.5,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;-4.5,0,0;-4,-.5,0;6,-.5,0;6,.5,0;-3.5,4,0;-4.5,4,0;3,.5,0;3,-.5,0;-4.5,1,0;-3.5,1,0;5,-.5,0;5,.5,0;-3.5,3,0;-4.5,3,0;4,.5,0;4,-.5,0;-4.5,2,0;-3.5,2,0;8,.866,0;
Duplicates	ChEBI190723
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190723.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190723.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190723.sdf