CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186994 (101456)

Formula C₁₄H₂₄O₂

MW 224.34

InChIKey MWCVRFWPJVJKHE-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 -92.48554

PM7_Total_Energy_ev -2634.71355

PM7_Electronic_Energy_ev -15652.88058

PM7_Dipole_Debye 1.83437

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.192

PM7_LUMO_Energy_ev 0.787

PM7_COSMO_Area_square_ang 321.99

PM7_COSMO_Volue_cubic_ang 321.58

PM7_Electron_Affinity_ev -0.787

PM7_Ionization_Energy_ev 10.192

PM7_Energy_Gap_ev 10.979

PM7_Global_Hardness_ev 5.4895

PM7_Global_Softness_ev 0.18216595318335002

PM7_Chemical_Potential_ev -4.7025

PM7_Electronigativity_ev 4.7025

PM7_Back_Donation_Energy_ev -1.372375

PM7_Electrophilicity_ev 2.014163972128609

OPENEYE_Name tetradec-9-ynoic acid

SMILES C(#CCCCCCCCC(=O)O)CCCC

Canonical_SMILES CCCCC#CCCCCCCCC(=O)O

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

AuxInfo 1/1/N:4,8,9,5,1,2,6,10,12,14,13,11,7,3,15,16/E:(15,16)/F:4,8,9,5,1,2,6,10,12,14,13,11,7,3,16,15/rA:40nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;s1;s2;s3;s4;s5s8;s6;s7;s10;s11;s12s13;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;9,0,0;-4,0,0;-1,0,0;2,0,0;8,0,0;-3,0,0;-2,0,0;3,0,0;7,0,0;4,0,0;6,0,0;5,0,0;9.5,-.866,0;9.5,.866,0;-4,.5,0;-4,-.5,0;-4.5,0,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;8,-.5,0;8,.5,0;-3,-.5,0;-3,.5,0;-2,-.5,0;-2,.5,0;3,.5,0;3,-.5,0;7,-.5,0;7,.5,0;4,.5,0;4,-.5,0;6,-.5,0;6,.5,0;5,.5,0;5,-.5,0;10,.866,0;

Duplicates ChEBI186994

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186994.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186994.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186994.sdf

Formula	C₁₄H₂₄O₂
MW	224.34
InChIKey	MWCVRFWPJVJKHE-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	-92.48554
PM7_Total_Energy_ev	-2634.71355
PM7_Electronic_Energy_ev	-15652.88058
PM7_Dipole_Debye	1.83437
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.192
PM7_LUMO_Energy_ev	0.787
PM7_COSMO_Area_square_ang	321.99
PM7_COSMO_Volue_cubic_ang	321.58
PM7_Electron_Affinity_ev	-0.787
PM7_Ionization_Energy_ev	10.192
PM7_Energy_Gap_ev	10.979
PM7_Global_Hardness_ev	5.4895
PM7_Global_Softness_ev	0.18216595318335002
PM7_Chemical_Potential_ev	-4.7025
PM7_Electronigativity_ev	4.7025
PM7_Back_Donation_Energy_ev	-1.372375
PM7_Electrophilicity_ev	2.014163972128609
OPENEYE_Name	tetradec-9-ynoic acid
SMILES	C(#CCCCCCCCC(=O)O)CCCC
Canonical_SMILES	CCCCC#CCCCCCCCC(=O)O
InChI	1/C14H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-4,7-13H2,1H3,(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/h2-4,7-13H2,1H3,(H,15,16)
AuxInfo	1/1/N:4,8,9,5,1,2,6,10,12,14,13,11,7,3,15,16/E:(15,16)/F:4,8,9,5,1,2,6,10,12,14,13,11,7,3,16,15/rA:40nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;s1;s2;s3;s4;s5s8;s6;s7;s10;s11;s12s13;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;9,0,0;-4,0,0;-1,0,0;2,0,0;8,0,0;-3,0,0;-2,0,0;3,0,0;7,0,0;4,0,0;6,0,0;5,0,0;9.5,-.866,0;9.5,.866,0;-4,.5,0;-4,-.5,0;-4.5,0,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;8,-.5,0;8,.5,0;-3,-.5,0;-3,.5,0;-2,-.5,0;-2,.5,0;3,.5,0;3,-.5,0;7,-.5,0;7,.5,0;4,.5,0;4,-.5,0;6,-.5,0;6,.5,0;5,.5,0;5,-.5,0;10,.866,0;
Duplicates	ChEBI186994
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186994.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186994.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186994.sdf