CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187142 (101587)

Formula C₁₇H₂₈O₂

MW 264.41

InChIKey LRDHPEKBQXDTLO-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 46

Rotat_Bonds 13

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 5.49

logP 4.9416

PSA 37.3

MR 83.2928

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.49477

PM7_Total_Energy_ev -3056.93198

PM7_Electronic_Energy_ev -19945.7356

PM7_Dipole_Debye 1.45399

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.33

PM7_LUMO_Energy_ev 0.414

PM7_COSMO_Area_square_ang 375.5

PM7_COSMO_Volue_cubic_ang 380.41

PM7_Electron_Affinity_ev -0.414

PM7_Ionization_Energy_ev 9.33

PM7_Energy_Gap_ev 9.744

PM7_Global_Hardness_ev 4.872

PM7_Global_Softness_ev 0.20525451559934318

PM7_Chemical_Potential_ev -4.458

PM7_Electronigativity_ev 4.458

PM7_Back_Donation_Energy_ev -1.218

PM7_Electrophilicity_ev 2.0395899014778327

OPENEYE_Name (~{E})-heptadec-10-en-8-ynoic acid

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

Canonical_SMILES CCCCCC/C=C/C#CCCCCCCC(=O)O

InChI 1/C17H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h7-8H,2-6,11-16H2,1H3,(H,18,19)/f/h18H

InChI_3D 1S/C17H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h7-8H,2-6,11-16H2,1H3,(H,18,19)/b8-7+

AuxInfo 1/1/N:6,10,14,16,12,8,4,3,1,2,7,11,15,17,13,9,5,18,19/E:(18,19)/F:6,10,14,16,12,8,4,3,1,2,7,11,15,17,13,9,5,19,18/rA:47nCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;s1;w3;;;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12s14;s13s15;d5;s5;s3;s4;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:;1,0,0;-1,0,0;-1.5,-.866,0;8,0,0;-7.5,-.866,0;2,0,0;-2.5,-.866,0;7,0,0;-6.5,-.866,0;3,0,0;-3.5,-.866,0;6,0,0;-5.5,-.866,0;4,0,0;-4.5,-.866,0;5,0,0;8.5,-.866,0;8.5,.866,0;-1.25,.433,0;-1.25,-1.299,0;-7.5,-1.366,0;-7.5,-.366,0;-8,-.866,0;2,.5,0;2,-.5,0;-2.5,-1.366,0;-2.5,-.366,0;7,-.5,0;7,.5,0;-6.5,-.366,0;-6.5,-1.366,0;3,.5,0;3,-.5,0;-3.5,-1.366,0;-3.5,-.366,0;6,-.5,0;6,.5,0;-5.5,-.366,0;-5.5,-1.366,0;4,.5,0;4,-.5,0;-4.5,-1.366,0;-4.5,-.366,0;5,-.5,0;5,.5,0;9,.866,0;

Duplicates ChEBI187142

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187142.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187142.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187142.sdf

Formula	C₁₇H₂₈O₂
MW	264.41
InChIKey	LRDHPEKBQXDTLO-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	46
Rotat_Bonds	13
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	5.49
logP	4.9416
PSA	37.3
MR	83.2928
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.49477
PM7_Total_Energy_ev	-3056.93198
PM7_Electronic_Energy_ev	-19945.7356
PM7_Dipole_Debye	1.45399
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.33
PM7_LUMO_Energy_ev	0.414
PM7_COSMO_Area_square_ang	375.5
PM7_COSMO_Volue_cubic_ang	380.41
PM7_Electron_Affinity_ev	-0.414
PM7_Ionization_Energy_ev	9.33
PM7_Energy_Gap_ev	9.744
PM7_Global_Hardness_ev	4.872
PM7_Global_Softness_ev	0.20525451559934318
PM7_Chemical_Potential_ev	-4.458
PM7_Electronigativity_ev	4.458
PM7_Back_Donation_Energy_ev	-1.218
PM7_Electrophilicity_ev	2.0395899014778327
OPENEYE_Name	(~{E})-heptadec-10-en-8-ynoic acid
SMILES	C(#CCCCCCCC(=O)O)C=CCCCCCC
Canonical_SMILES	CCCCCC/C=C/C#CCCCCCCC(=O)O
InChI	1/C17H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h7-8H,2-6,11-16H2,1H3,(H,18,19)/f/h18H
InChI_3D	1S/C17H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h7-8H,2-6,11-16H2,1H3,(H,18,19)/b8-7+
AuxInfo	1/1/N:6,10,14,16,12,8,4,3,1,2,7,11,15,17,13,9,5,18,19/E:(18,19)/F:6,10,14,16,12,8,4,3,1,2,7,11,15,17,13,9,5,19,18/rA:47nCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;s1;w3;;;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12s14;s13s15;d5;s5;s3;s4;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:;1,0,0;-1,0,0;-1.5,-.866,0;8,0,0;-7.5,-.866,0;2,0,0;-2.5,-.866,0;7,0,0;-6.5,-.866,0;3,0,0;-3.5,-.866,0;6,0,0;-5.5,-.866,0;4,0,0;-4.5,-.866,0;5,0,0;8.5,-.866,0;8.5,.866,0;-1.25,.433,0;-1.25,-1.299,0;-7.5,-1.366,0;-7.5,-.366,0;-8,-.866,0;2,.5,0;2,-.5,0;-2.5,-1.366,0;-2.5,-.366,0;7,-.5,0;7,.5,0;-6.5,-.366,0;-6.5,-1.366,0;3,.5,0;3,-.5,0;-3.5,-1.366,0;-3.5,-.366,0;6,-.5,0;6,.5,0;-5.5,-.366,0;-5.5,-1.366,0;4,.5,0;4,-.5,0;-4.5,-1.366,0;-4.5,-.366,0;5,-.5,0;5,.5,0;9,.866,0;
Duplicates	ChEBI187142
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187142.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187142.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187142.sdf