CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179200 (95237)

Formula C₁₂H₂₂O₂

MW 198.3

InChIKey ZCEUIRJAEQQMMA-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 -125.23985

PM7_Total_Energy_ev -2362.65603

PM7_Electronic_Energy_ev -15204.88797

PM7_Dipole_Debye 1.74415

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.695

PM7_LUMO_Energy_ev 0.87

PM7_COSMO_Area_square_ang 255.09

PM7_COSMO_Volue_cubic_ang 293.35

PM7_Electron_Affinity_ev -0.87

PM7_Ionization_Energy_ev 9.695

PM7_Energy_Gap_ev 10.565

PM7_Global_Hardness_ev 5.2825

PM7_Global_Softness_ev 0.18930430667297682

PM7_Chemical_Potential_ev -4.4125

PM7_Electronigativity_ev 4.4125

PM7_Back_Donation_Energy_ev -1.320625

PM7_Electrophilicity_ev 1.8428922148603881

OPENEYE_Name (~{E})-dodec-6-enoic acid

SMILES C(=CCCCCC)CCCCC(=O)O

Canonical_SMILES CCCCC/C=C/CCCCC(=O)O

InChI 1/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h6-7H,2-5,8-11H2,1H3,(H,13,14)/f/h13H

InChI_3D 1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h6-7H,2-5,8-11H2,1H3,(H,13,14)/b7-6+

AuxInfo 1/1/N:4,8,12,10,6,2,1,5,9,11,7,3,13,14/E:(13,14)/F:4,8,12,10,6,2,1,5,9,11,7,3,14,13/rA:36nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7s9;s8s10;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;-2.5,4.3301,0;2,-5.1962,0;-.5,.866,0;0,-1.7321,0;-2,3.4641,0;1.5,-4.3301,0;-1,1.7321,0;.5,-2.5981,0;-1.5,2.5981,0;1,-3.4641,0;-2,5.1962,0;-3.5,4.3301,0;.5,0,0;-1,-.866,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.567,3.7141,0;-2.433,3.2141,0;1.933,-4.0801,0;1.067,-4.5801,0;-1.433,1.4821,0;-.567,1.9821,0;.067,-2.8481,0;.933,-2.3481,0;-1.067,2.8481,0;-1.933,2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;-3.75,4.7631,0;

Duplicates ChEBI179200;ChEBI179202

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179200.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179200.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179200.sdf

Formula	C₁₂H₂₂O₂
MW	198.3
InChIKey	ZCEUIRJAEQQMMA-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	-125.23985
PM7_Total_Energy_ev	-2362.65603
PM7_Electronic_Energy_ev	-15204.88797
PM7_Dipole_Debye	1.74415
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.695
PM7_LUMO_Energy_ev	0.87
PM7_COSMO_Area_square_ang	255.09
PM7_COSMO_Volue_cubic_ang	293.35
PM7_Electron_Affinity_ev	-0.87
PM7_Ionization_Energy_ev	9.695
PM7_Energy_Gap_ev	10.565
PM7_Global_Hardness_ev	5.2825
PM7_Global_Softness_ev	0.18930430667297682
PM7_Chemical_Potential_ev	-4.4125
PM7_Electronigativity_ev	4.4125
PM7_Back_Donation_Energy_ev	-1.320625
PM7_Electrophilicity_ev	1.8428922148603881
OPENEYE_Name	(~{E})-dodec-6-enoic acid
SMILES	C(=CCCCCC)CCCCC(=O)O
Canonical_SMILES	CCCCC/C=C/CCCCC(=O)O
InChI	1/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h6-7H,2-5,8-11H2,1H3,(H,13,14)/f/h13H
InChI_3D	1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h6-7H,2-5,8-11H2,1H3,(H,13,14)/b7-6+
AuxInfo	1/1/N:4,8,12,10,6,2,1,5,9,11,7,3,13,14/E:(13,14)/F:4,8,12,10,6,2,1,5,9,11,7,3,14,13/rA:36nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7s9;s8s10;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;-2.5,4.3301,0;2,-5.1962,0;-.5,.866,0;0,-1.7321,0;-2,3.4641,0;1.5,-4.3301,0;-1,1.7321,0;.5,-2.5981,0;-1.5,2.5981,0;1,-3.4641,0;-2,5.1962,0;-3.5,4.3301,0;.5,0,0;-1,-.866,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.567,3.7141,0;-2.433,3.2141,0;1.933,-4.0801,0;1.067,-4.5801,0;-1.433,1.4821,0;-.567,1.9821,0;.067,-2.8481,0;.933,-2.3481,0;-1.067,2.8481,0;-1.933,2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;-3.75,4.7631,0;
Duplicates	ChEBI179200;ChEBI179202
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179200.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179200.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179200.sdf