CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184464 (99177)

Formula C₁₆H₂₄O₂

MW 248.36

InChIKey FMOJTNMSVADPTA-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 41

Rotat_Bonds 11

Unbranched_Chain 15

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 0

XLogP3 0

XLogP 4.71

logP 3.9987

PSA 37.3

MR 77.1218

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.57501

PM7_Total_Energy_ev -2878.76903

PM7_Electronic_Energy_ev -20489.41674

PM7_Dipole_Debye 1.60585

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.916

PM7_LUMO_Energy_ev 0.822

PM7_COSMO_Area_square_ang 301.13

PM7_COSMO_Volue_cubic_ang 367.4

PM7_Electron_Affinity_ev -0.822

PM7_Ionization_Energy_ev 9.916

PM7_Energy_Gap_ev 10.738

PM7_Global_Hardness_ev 5.369

PM7_Global_Softness_ev 0.18625442354255914

PM7_Chemical_Potential_ev -4.547

PM7_Electronigativity_ev 4.547

PM7_Back_Donation_Energy_ev -1.34225

PM7_Electrophilicity_ev 1.9254245669584653

OPENEYE_Name hexadeca-3,9-diynoic acid

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

Canonical_SMILES CCCCCCC#CCCCCC#CCC(=O)O

InChI 1/C16H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-6,9-12,15H2,1H3,(H,17,18)/f/h17H

InChI_3D 1S/C16H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-6,9-12,15H2,1H3,(H,17,18)

AuxInfo 1/1/N:6,11,15,16,14,10,4,3,9,13,12,8,2,1,7,5,17,18/E:(17,18)/F:6,11,15,16,14,10,4,3,9,13,12,8,2,1,7,5,18,17/rA:42nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;t3;;;s1s5;s2;s3;s4;s6;s8;s9s12;s10;s11;s14s15;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;s18;/rC:;1,0,0;5,-1,0;5,-2,0;-2,0,0;5,-8,0;-1,0,0;2,0,0;5,0,0;5,-3,0;5,-7,0;3,0,0;4,0,0;5,-4,0;5,-6,0;5,-5,0;-2.5,.866,0;-2.5,-.866,0;5.5,-8,0;4.5,-8,0;5,-8.5,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;5,.5,0;5.5,0,0;5.5,-3,0;4.5,-3,0;4.5,-7,0;5.5,-7,0;3,.5,0;3,-.5,0;4,-.5,0;4,.5,0;5.5,-4,0;4.5,-4,0;4.5,-6,0;5.5,-6,0;5.5,-5,0;4.5,-5,0;-3,-.866,0;

Duplicates ChEBI184464

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184464.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184464.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184464.sdf

Formula	C₁₆H₂₄O₂
MW	248.36
InChIKey	FMOJTNMSVADPTA-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	41
Rotat_Bonds	11
Unbranched_Chain	15
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	0
XLogP3	0
XLogP	4.71
logP	3.9987
PSA	37.3
MR	77.1218
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.57501
PM7_Total_Energy_ev	-2878.76903
PM7_Electronic_Energy_ev	-20489.41674
PM7_Dipole_Debye	1.60585
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.916
PM7_LUMO_Energy_ev	0.822
PM7_COSMO_Area_square_ang	301.13
PM7_COSMO_Volue_cubic_ang	367.4
PM7_Electron_Affinity_ev	-0.822
PM7_Ionization_Energy_ev	9.916
PM7_Energy_Gap_ev	10.738
PM7_Global_Hardness_ev	5.369
PM7_Global_Softness_ev	0.18625442354255914
PM7_Chemical_Potential_ev	-4.547
PM7_Electronigativity_ev	4.547
PM7_Back_Donation_Energy_ev	-1.34225
PM7_Electrophilicity_ev	1.9254245669584653
OPENEYE_Name	hexadeca-3,9-diynoic acid
SMILES	C(#CCCCCC#CCCCCCC)CC(=O)O
Canonical_SMILES	CCCCCCC#CCCCCC#CCC(=O)O
InChI	1/C16H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-6,9-12,15H2,1H3,(H,17,18)/f/h17H
InChI_3D	1S/C16H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-6,9-12,15H2,1H3,(H,17,18)
AuxInfo	1/1/N:6,11,15,16,14,10,4,3,9,13,12,8,2,1,7,5,17,18/E:(17,18)/F:6,11,15,16,14,10,4,3,9,13,12,8,2,1,7,5,18,17/rA:42nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;t3;;;s1s5;s2;s3;s4;s6;s8;s9s12;s10;s11;s14s15;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;s18;/rC:;1,0,0;5,-1,0;5,-2,0;-2,0,0;5,-8,0;-1,0,0;2,0,0;5,0,0;5,-3,0;5,-7,0;3,0,0;4,0,0;5,-4,0;5,-6,0;5,-5,0;-2.5,.866,0;-2.5,-.866,0;5.5,-8,0;4.5,-8,0;5,-8.5,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;5,.5,0;5.5,0,0;5.5,-3,0;4.5,-3,0;4.5,-7,0;5.5,-7,0;3,.5,0;3,-.5,0;4,-.5,0;4,.5,0;5.5,-4,0;4.5,-4,0;4.5,-6,0;5.5,-6,0;5.5,-5,0;4.5,-5,0;-3,-.866,0;
Duplicates	ChEBI184464
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184464.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184464.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184464.sdf