CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179199 (95236)

Formula C₁₂H₂₂O₂

MW 198.3

InChIKey MZNHSVOKYCWLPQ-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 35

Rotat_Bonds 10

Unbranched_Chain 11

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 3.14

logP 3.7679

PSA 37.3

MR 61.0958

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.68189

PM7_Total_Energy_ev -2362.64802

PM7_Electronic_Energy_ev -15073.30278

PM7_Dipole_Debye 1.67682

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.546

PM7_LUMO_Energy_ev 0.885

PM7_COSMO_Area_square_ang 261

PM7_COSMO_Volue_cubic_ang 293.85

PM7_Electron_Affinity_ev -0.885

PM7_Ionization_Energy_ev 9.546

PM7_Energy_Gap_ev 10.431

PM7_Global_Hardness_ev 5.2155

PM7_Global_Softness_ev 0.19173617102866455

PM7_Chemical_Potential_ev -4.3305

PM7_Electronigativity_ev 4.3305

PM7_Back_Donation_Energy_ev -1.303875

PM7_Electrophilicity_ev 1.7978362812769628

OPENEYE_Name (~{E})-dodec-7-enoic acid

SMILES C(=CCCCCCC(=O)O)CCCC

Canonical_SMILES CCCC/C=C/CCCCCC(=O)O

InChI 1/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h5-6H,2-4,7-11H2,1H3,(H,13,14)/f/h13H

InChI_3D 1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h5-6H,2-4,7-11H2,1H3,(H,13,14)/b6-5+

AuxInfo 1/1/N:4,8,9,5,1,2,6,10,12,11,7,3,13,14/E:(13,14)/F:4,8,9,5,1,2,6,10,12,11,7,3,14,13/rA:36nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5s8;s6;s7;s10s11;d3;s3;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;/rC:;-.5,-.866,0;2.5,-6.0622,0;-2,3.4641,0;-.5,.866,0;0,-1.7321,0;2,-5.1962,0;-1.5,2.5981,0;-1,1.7321,0;.5,-2.5981,0;1.5,-4.3301,0;1,-3.4641,0;2,-6.9282,0;3.5,-6.0622,0;.5,0,0;-1,-.866,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;1.567,-5.4462,0;2.433,-4.9462,0;-1.933,2.3481,0;-1.067,2.8481,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;1.067,-4.5801,0;1.933,-4.0801,0;1.433,-3.2141,0;.567,-3.7141,0;3.75,-6.4952,0;

Duplicates ChEBI179199;ChEBI179203

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179199.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179199.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179199.sdf

Formula	C₁₂H₂₂O₂
MW	198.3
InChIKey	MZNHSVOKYCWLPQ-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	35
Rotat_Bonds	10
Unbranched_Chain	11
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	3.14
logP	3.7679
PSA	37.3
MR	61.0958
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.68189
PM7_Total_Energy_ev	-2362.64802
PM7_Electronic_Energy_ev	-15073.30278
PM7_Dipole_Debye	1.67682
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.546
PM7_LUMO_Energy_ev	0.885
PM7_COSMO_Area_square_ang	261
PM7_COSMO_Volue_cubic_ang	293.85
PM7_Electron_Affinity_ev	-0.885
PM7_Ionization_Energy_ev	9.546
PM7_Energy_Gap_ev	10.431
PM7_Global_Hardness_ev	5.2155
PM7_Global_Softness_ev	0.19173617102866455
PM7_Chemical_Potential_ev	-4.3305
PM7_Electronigativity_ev	4.3305
PM7_Back_Donation_Energy_ev	-1.303875
PM7_Electrophilicity_ev	1.7978362812769628
OPENEYE_Name	(~{E})-dodec-7-enoic acid
SMILES	C(=CCCCCCC(=O)O)CCCC
Canonical_SMILES	CCCC/C=C/CCCCCC(=O)O
InChI	1/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h5-6H,2-4,7-11H2,1H3,(H,13,14)/f/h13H
InChI_3D	1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h5-6H,2-4,7-11H2,1H3,(H,13,14)/b6-5+
AuxInfo	1/1/N:4,8,9,5,1,2,6,10,12,11,7,3,13,14/E:(13,14)/F:4,8,9,5,1,2,6,10,12,11,7,3,14,13/rA:36nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5s8;s6;s7;s10s11;d3;s3;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;/rC:;-.5,-.866,0;2.5,-6.0622,0;-2,3.4641,0;-.5,.866,0;0,-1.7321,0;2,-5.1962,0;-1.5,2.5981,0;-1,1.7321,0;.5,-2.5981,0;1.5,-4.3301,0;1,-3.4641,0;2,-6.9282,0;3.5,-6.0622,0;.5,0,0;-1,-.866,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;1.567,-5.4462,0;2.433,-4.9462,0;-1.933,2.3481,0;-1.067,2.8481,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;1.067,-4.5801,0;1.933,-4.0801,0;1.433,-3.2141,0;.567,-3.7141,0;3.75,-6.4952,0;
Duplicates	ChEBI179199;ChEBI179203
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179199.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179199.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179199.sdf