CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182982 (97871)

Formula C₁₁H₁₈O₂

MW 182.26

InChIKey FSHGKCLIZVPYIQ-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 3.59

logP 2.825

PSA 37.3

MR 54.9248

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.34903

PM7_Total_Energy_ev -2184.51728

PM7_Electronic_Energy_ev -11586.80337

PM7_Dipole_Debye 3.36818

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.123

PM7_LUMO_Energy_ev -0.086

PM7_COSMO_Area_square_ang 263.99

PM7_COSMO_Volue_cubic_ang 256.58

PM7_Electron_Affinity_ev 0.086

PM7_Ionization_Energy_ev 11.123

PM7_Energy_Gap_ev 11.037

PM7_Global_Hardness_ev 5.5185

PM7_Global_Softness_ev 0.1812086617740328

PM7_Chemical_Potential_ev -5.6045

PM7_Electronigativity_ev 5.6045

PM7_Back_Donation_Energy_ev -1.379625

PM7_Electrophilicity_ev 2.8459201096312405

OPENEYE_Name undec-2-ynoic acid

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

Canonical_SMILES CCCCCCCCC#CC(=O)O

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

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

AuxInfo 1/1/N:4,6,8,10,11,9,7,5,2,1,3,12,13/E:(12,13)/F:4,6,8,10,11,9,7,5,2,1,3,13,12/rA:31nCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:t1;s1;;s2;s4;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;-1,0,0;4,5,0;2,0,0;4,4,0;3,0,0;4,3,0;4,0,0;4,2,0;4,1,0;-1.5,.866,0;-1.5,-.866,0;3.5,5,0;4.5,5,0;4,5.5,0;2,.5,0;2,-.5,0;4.5,4,0;3.5,4,0;3,.5,0;3,-.5,0;4.5,3,0;3.5,3,0;4.5,0,0;4,-.5,0;4.5,2,0;3.5,2,0;3.5,1,0;4.5,1,0;-2,-.866,0;

Duplicates ChEBI182982

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182982.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182982.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182982.sdf

Formula	C₁₁H₁₈O₂
MW	182.26
InChIKey	FSHGKCLIZVPYIQ-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	3.59
logP	2.825
PSA	37.3
MR	54.9248
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.34903
PM7_Total_Energy_ev	-2184.51728
PM7_Electronic_Energy_ev	-11586.80337
PM7_Dipole_Debye	3.36818
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.123
PM7_LUMO_Energy_ev	-0.086
PM7_COSMO_Area_square_ang	263.99
PM7_COSMO_Volue_cubic_ang	256.58
PM7_Electron_Affinity_ev	0.086
PM7_Ionization_Energy_ev	11.123
PM7_Energy_Gap_ev	11.037
PM7_Global_Hardness_ev	5.5185
PM7_Global_Softness_ev	0.1812086617740328
PM7_Chemical_Potential_ev	-5.6045
PM7_Electronigativity_ev	5.6045
PM7_Back_Donation_Energy_ev	-1.379625
PM7_Electrophilicity_ev	2.8459201096312405
OPENEYE_Name	undec-2-ynoic acid
SMILES	C(#CCCCCCCCC)C(=O)O
Canonical_SMILES	CCCCCCCCC#CC(=O)O
InChI	1/C11H18O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-8H2,1H3,(H,12,13)/f/h12H
InChI_3D	1S/C11H18O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-8H2,1H3,(H,12,13)
AuxInfo	1/1/N:4,6,8,10,11,9,7,5,2,1,3,12,13/E:(12,13)/F:4,6,8,10,11,9,7,5,2,1,3,13,12/rA:31nCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:t1;s1;;s2;s4;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;-1,0,0;4,5,0;2,0,0;4,4,0;3,0,0;4,3,0;4,0,0;4,2,0;4,1,0;-1.5,.866,0;-1.5,-.866,0;3.5,5,0;4.5,5,0;4,5.5,0;2,.5,0;2,-.5,0;4.5,4,0;3.5,4,0;3,.5,0;3,-.5,0;4.5,3,0;3.5,3,0;4.5,0,0;4,-.5,0;4.5,2,0;3.5,2,0;3.5,1,0;4.5,1,0;-2,-.866,0;
Duplicates	ChEBI182982
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182982.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182982.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182982.sdf