CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187532 (101949)

Formula C₁₁H₁₈O₂

MW 182.26

InChIKey SZFIUICARVYPTH-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 8

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 2.77

logP 2.825

PSA 37.3

MR 54.9248

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.39836

PM7_Total_Energy_ev -2184.78033

PM7_Electronic_Energy_ev -12462.52172

PM7_Dipole_Debye 1.6742

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.167

PM7_LUMO_Energy_ev 0.834

PM7_COSMO_Area_square_ang 247.67

PM7_COSMO_Volue_cubic_ang 261.52

PM7_Electron_Affinity_ev -0.834

PM7_Ionization_Energy_ev 10.167

PM7_Energy_Gap_ev 11.001

PM7_Global_Hardness_ev 5.5005

PM7_Global_Softness_ev 0.181801654395055

PM7_Chemical_Potential_ev -4.6665

PM7_Electronigativity_ev 4.6665

PM7_Back_Donation_Energy_ev -1.375125

PM7_Electrophilicity_ev 1.9794766157622035

OPENEYE_Name undec-6-ynoic acid

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

Canonical_SMILES CCCCC#CCCCCC(=O)O

InChI 1/C11H18O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-4,7-10H2,1H3,(H,12,13)/f/h12H

InChI_3D 1S/C11H18O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-4,7-10H2,1H3,(H,12,13)

AuxInfo 1/1/N:4,8,9,5,1,2,6,10,11,7,3,12,13/E:(12,13)/F:4,8,9,5,1,2,6,10,11,7,3,13,12/rA:31nCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:t1;;;s1;s2;s3;s4;s5s8;s6;s7s10;d3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;/rC:;1,0,0;6,0,0;-4,0,0;-1,0,0;2,0,0;5,0,0;-3,0,0;-2,0,0;3,0,0;4,0,0;6.5,-.866,0;6.5,.866,0;-4,.5,0;-4,-.5,0;-4.5,0,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;5,-.5,0;5,.5,0;-3,-.5,0;-3,.5,0;-2,-.5,0;-2,.5,0;3,.5,0;3,-.5,0;4,-.5,0;4,.5,0;7,.866,0;

Duplicates ChEBI187532

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187532.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187532.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187532.sdf

Formula	C₁₁H₁₈O₂
MW	182.26
InChIKey	SZFIUICARVYPTH-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	8
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	2.77
logP	2.825
PSA	37.3
MR	54.9248
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.39836
PM7_Total_Energy_ev	-2184.78033
PM7_Electronic_Energy_ev	-12462.52172
PM7_Dipole_Debye	1.6742
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.167
PM7_LUMO_Energy_ev	0.834
PM7_COSMO_Area_square_ang	247.67
PM7_COSMO_Volue_cubic_ang	261.52
PM7_Electron_Affinity_ev	-0.834
PM7_Ionization_Energy_ev	10.167
PM7_Energy_Gap_ev	11.001
PM7_Global_Hardness_ev	5.5005
PM7_Global_Softness_ev	0.181801654395055
PM7_Chemical_Potential_ev	-4.6665
PM7_Electronigativity_ev	4.6665
PM7_Back_Donation_Energy_ev	-1.375125
PM7_Electrophilicity_ev	1.9794766157622035
OPENEYE_Name	undec-6-ynoic acid
SMILES	C(#CCCCCC(=O)O)CCCC
Canonical_SMILES	CCCCC#CCCCCC(=O)O
InChI	1/C11H18O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-4,7-10H2,1H3,(H,12,13)/f/h12H
InChI_3D	1S/C11H18O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-4,7-10H2,1H3,(H,12,13)
AuxInfo	1/1/N:4,8,9,5,1,2,6,10,11,7,3,12,13/E:(12,13)/F:4,8,9,5,1,2,6,10,11,7,3,13,12/rA:31nCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:t1;;;s1;s2;s3;s4;s5s8;s6;s7s10;d3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;/rC:;1,0,0;6,0,0;-4,0,0;-1,0,0;2,0,0;5,0,0;-3,0,0;-2,0,0;3,0,0;4,0,0;6.5,-.866,0;6.5,.866,0;-4,.5,0;-4,-.5,0;-4.5,0,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;5,-.5,0;5,.5,0;-3,-.5,0;-3,.5,0;-2,-.5,0;-2,.5,0;3,.5,0;3,-.5,0;4,-.5,0;4,.5,0;7,.866,0;
Duplicates	ChEBI187532
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187532.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187532.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187532.sdf