CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188399 (102728)

Formula C₁₄H₂₄O₂

MW 224.34

InChIKey UIFQFQSRDJAJHH-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 39

Rotat_Bonds 11

Unbranched_Chain 13

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 4.25

logP 3.9953

PSA 37.3

MR 69.3458

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.4975

PM7_Total_Energy_ev -2634.71469

PM7_Electronic_Energy_ev -15607.88547

PM7_Dipole_Debye 1.95204

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.193

PM7_LUMO_Energy_ev 0.779

PM7_COSMO_Area_square_ang 321.95

PM7_COSMO_Volue_cubic_ang 322.01

PM7_Electron_Affinity_ev -0.779

PM7_Ionization_Energy_ev 10.193

PM7_Energy_Gap_ev 10.972

PM7_Global_Hardness_ev 5.486

PM7_Global_Softness_ev 0.18228217280349981

PM7_Chemical_Potential_ev -4.707

PM7_Electronigativity_ev 4.707

PM7_Back_Donation_Energy_ev -1.3715

PM7_Electrophilicity_ev 2.0193081480131245

OPENEYE_Name tetradec-8-ynoic acid

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

Canonical_SMILES CCCCCC#CCCCCCCC(=O)O

InChI 1/C14H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-5,8-13H2,1H3,(H,15,16)/f/h15H

InChI_3D 1S/C14H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-5,8-13H2,1H3,(H,15,16)

AuxInfo 1/1/N:4,8,12,9,5,1,2,6,10,13,14,11,7,3,15,16/E:(15,16)/F:4,8,12,9,5,1,2,6,10,13,14,11,7,3,16,15/rA:40nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;s1;s2;s3;s4;s5;s6;s7;s8s9;s10;s11s13;d3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;/rC:;1,0,0;8,0,0;-2,3,0;-1,0,0;2,0,0;7,0,0;-2,2,0;-2,0,0;3,0,0;6,0,0;-2,1,0;4,0,0;5,0,0;8.5,-.866,0;8.5,.866,0;-2.5,3,0;-1.5,3,0;-2,3.5,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;7,-.5,0;7,.5,0;-1.5,2,0;-2.5,2,0;-2.5,0,0;-2,-.5,0;3,.5,0;3,-.5,0;6,-.5,0;6,.5,0;-1.5,1,0;-2.5,1,0;4,.5,0;4,-.5,0;5,-.5,0;5,.5,0;9,.866,0;

Duplicates ChEBI188399

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188399.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188399.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188399.sdf

Formula	C₁₄H₂₄O₂
MW	224.34
InChIKey	UIFQFQSRDJAJHH-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	39
Rotat_Bonds	11
Unbranched_Chain	13
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	4.25
logP	3.9953
PSA	37.3
MR	69.3458
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.4975
PM7_Total_Energy_ev	-2634.71469
PM7_Electronic_Energy_ev	-15607.88547
PM7_Dipole_Debye	1.95204
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.193
PM7_LUMO_Energy_ev	0.779
PM7_COSMO_Area_square_ang	321.95
PM7_COSMO_Volue_cubic_ang	322.01
PM7_Electron_Affinity_ev	-0.779
PM7_Ionization_Energy_ev	10.193
PM7_Energy_Gap_ev	10.972
PM7_Global_Hardness_ev	5.486
PM7_Global_Softness_ev	0.18228217280349981
PM7_Chemical_Potential_ev	-4.707
PM7_Electronigativity_ev	4.707
PM7_Back_Donation_Energy_ev	-1.3715
PM7_Electrophilicity_ev	2.0193081480131245
OPENEYE_Name	tetradec-8-ynoic acid
SMILES	C(#CCCCCCCC(=O)O)CCCCC
Canonical_SMILES	CCCCCC#CCCCCCCC(=O)O
InChI	1/C14H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-5,8-13H2,1H3,(H,15,16)/f/h15H
InChI_3D	1S/C14H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-5,8-13H2,1H3,(H,15,16)
AuxInfo	1/1/N:4,8,12,9,5,1,2,6,10,13,14,11,7,3,15,16/E:(15,16)/F:4,8,12,9,5,1,2,6,10,13,14,11,7,3,16,15/rA:40nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;s1;s2;s3;s4;s5;s6;s7;s8s9;s10;s11s13;d3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;/rC:;1,0,0;8,0,0;-2,3,0;-1,0,0;2,0,0;7,0,0;-2,2,0;-2,0,0;3,0,0;6,0,0;-2,1,0;4,0,0;5,0,0;8.5,-.866,0;8.5,.866,0;-2.5,3,0;-1.5,3,0;-2,3.5,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;7,-.5,0;7,.5,0;-1.5,2,0;-2.5,2,0;-2.5,0,0;-2,-.5,0;3,.5,0;3,-.5,0;6,-.5,0;6,.5,0;-1.5,1,0;-2.5,1,0;4,.5,0;4,-.5,0;5,-.5,0;5,.5,0;9,.866,0;
Duplicates	ChEBI188399
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188399.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188399.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188399.sdf