CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185332 (99968)

Formula C₁₁H₁₈O₂

MW 182.26

InChIKey ZOYDMFOVPQMSPJ-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 9

Unbranched_Chain 10

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 2.91

logP 2.825

PSA 37.3

MR 54.9248

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.04964

PM7_Total_Energy_ev -2184.84011

PM7_Electronic_Energy_ev -11879.55488

PM7_Dipole_Debye 1.86146

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.224

PM7_LUMO_Energy_ev 0.808

PM7_COSMO_Area_square_ang 260.37

PM7_COSMO_Volue_cubic_ang 257.31

PM7_Electron_Affinity_ev -0.808

PM7_Ionization_Energy_ev 10.224

PM7_Energy_Gap_ev 11.032

PM7_Global_Hardness_ev 5.516

PM7_Global_Softness_ev 0.18129079042784627

PM7_Chemical_Potential_ev -4.708

PM7_Electronigativity_ev 4.708

PM7_Back_Donation_Energy_ev -1.379

PM7_Electrophilicity_ev 2.0091791153009426

OPENEYE_Name undec-9-ynoic acid

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

Canonical_SMILES CC#CCCCCCCCC(=O)O

InChI 1/C11H18O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h4-10H2,1H3,(H,12,13)/f/h12H

InChI_3D 1S/C11H18O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h4-10H2,1H3,(H,12,13)

AuxInfo 1/1/N:4,1,2,5,7,9,11,10,8,6,3,12,13/E:(12,13)/F:4,1,2,5,7,9,11,10,8,6,3,13,12/rA:31nCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:t1;;s1;s2;s3;s5;s6;s7;s8;s9s10;d3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;/rC:;1,0,0;9,0,0;-1,0,0;2,0,0;8,0,0;3,0,0;7,0,0;4,0,0;6,0,0;5,0,0;9.5,-.866,0;9.5,.866,0;-1,.5,0;-1.5,0,0;-1,-.5,0;2,.5,0;2,-.5,0;8,-.5,0;8,.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 ChEBI185332

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185332.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185332.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185332.sdf

Formula	C₁₁H₁₈O₂
MW	182.26
InChIKey	ZOYDMFOVPQMSPJ-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	9
Unbranched_Chain	10
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	2.91
logP	2.825
PSA	37.3
MR	54.9248
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.04964
PM7_Total_Energy_ev	-2184.84011
PM7_Electronic_Energy_ev	-11879.55488
PM7_Dipole_Debye	1.86146
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.224
PM7_LUMO_Energy_ev	0.808
PM7_COSMO_Area_square_ang	260.37
PM7_COSMO_Volue_cubic_ang	257.31
PM7_Electron_Affinity_ev	-0.808
PM7_Ionization_Energy_ev	10.224
PM7_Energy_Gap_ev	11.032
PM7_Global_Hardness_ev	5.516
PM7_Global_Softness_ev	0.18129079042784627
PM7_Chemical_Potential_ev	-4.708
PM7_Electronigativity_ev	4.708
PM7_Back_Donation_Energy_ev	-1.379
PM7_Electrophilicity_ev	2.0091791153009426
OPENEYE_Name	undec-9-ynoic acid
SMILES	C(#CCCCCCCCC(=O)O)C
Canonical_SMILES	CC#CCCCCCCCC(=O)O
InChI	1/C11H18O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h4-10H2,1H3,(H,12,13)/f/h12H
InChI_3D	1S/C11H18O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h4-10H2,1H3,(H,12,13)
AuxInfo	1/1/N:4,1,2,5,7,9,11,10,8,6,3,12,13/E:(12,13)/F:4,1,2,5,7,9,11,10,8,6,3,13,12/rA:31nCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:t1;;s1;s2;s3;s5;s6;s7;s8;s9s10;d3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;/rC:;1,0,0;9,0,0;-1,0,0;2,0,0;8,0,0;3,0,0;7,0,0;4,0,0;6,0,0;5,0,0;9.5,-.866,0;9.5,.866,0;-1,.5,0;-1.5,0,0;-1,-.5,0;2,.5,0;2,-.5,0;8,-.5,0;8,.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	ChEBI185332
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185332.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185332.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185332.sdf