CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38381 (12309)

Formula C₁₂H₂₂O₂

MW 198.3

InChIKey GZZPOFFXKUVNSW-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 11

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 3.63

logP 3.7679

PSA 37.3

MR 61.0958

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.49577

PM7_Total_Energy_ev -2362.55931

PM7_Electronic_Energy_ev -13594.01722

PM7_Dipole_Debye 1.81372

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.153

PM7_LUMO_Energy_ev 0.79

PM7_COSMO_Area_square_ang 285.9

PM7_COSMO_Volue_cubic_ang 288.52

PM7_Electron_Affinity_ev -0.79

PM7_Ionization_Energy_ev 10.153

PM7_Energy_Gap_ev 10.943

PM7_Global_Hardness_ev 5.4715

PM7_Global_Softness_ev 0.18276523805172257

PM7_Chemical_Potential_ev -4.6815

PM7_Electronigativity_ev 4.6815

PM7_Back_Donation_Energy_ev -1.367875

PM7_Electrophilicity_ev 2.00278189253404

OPENEYE_Name dodec-11-enoic acid

SMILES C=CCCCCCCCCCC(=O)O

Canonical_SMILES C=CCCCCCCCCCC(=O)O

InChI 1/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2H,1,3-11H2,(H,13,14)/f/h13H

InChI_3D 1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2H,1,3-11H2,(H,13,14)

AuxInfo 1/1/N:1,2,4,6,8,10,12,11,9,7,5,3,13,14/E:(13,14)/F:1,2,4,6,8,10,12,11,9,7,5,3,14,13/rA:36nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2;s3;s4;s5;s6;s7;s8;s9;s10s11;d3;s3;s1;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;/rC:;1,0,0;6,8.6603,0;1.5,.866,0;5.5,7.7942,0;2,1.7321,0;5,6.9282,0;2.5,2.5981,0;4.5,6.0622,0;3,3.4641,0;4,5.1962,0;3.5,4.3301,0;7,8.6603,0;5.5,9.5263,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.067,1.116,0;1.933,.616,0;5.933,7.5442,0;5.067,8.0442,0;1.567,1.9821,0;2.433,1.4821,0;5.433,6.6782,0;4.567,7.1782,0;2.067,2.8481,0;2.933,2.3481,0;4.933,5.8122,0;4.067,6.3122,0;2.567,3.7141,0;3.433,3.2141,0;4.433,4.9462,0;3.567,5.4462,0;3.067,4.5801,0;3.933,4.0801,0;5.75,9.9593,0;

Duplicates ChEBI38381

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38381.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38381.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38381.sdf

Formula	C₁₂H₂₂O₂
MW	198.3
InChIKey	GZZPOFFXKUVNSW-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	11
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	3.63
logP	3.7679
PSA	37.3
MR	61.0958
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.49577
PM7_Total_Energy_ev	-2362.55931
PM7_Electronic_Energy_ev	-13594.01722
PM7_Dipole_Debye	1.81372
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.153
PM7_LUMO_Energy_ev	0.79
PM7_COSMO_Area_square_ang	285.9
PM7_COSMO_Volue_cubic_ang	288.52
PM7_Electron_Affinity_ev	-0.79
PM7_Ionization_Energy_ev	10.153
PM7_Energy_Gap_ev	10.943
PM7_Global_Hardness_ev	5.4715
PM7_Global_Softness_ev	0.18276523805172257
PM7_Chemical_Potential_ev	-4.6815
PM7_Electronigativity_ev	4.6815
PM7_Back_Donation_Energy_ev	-1.367875
PM7_Electrophilicity_ev	2.00278189253404
OPENEYE_Name	dodec-11-enoic acid
SMILES	C=CCCCCCCCCCC(=O)O
Canonical_SMILES	C=CCCCCCCCCCC(=O)O
InChI	1/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2H,1,3-11H2,(H,13,14)/f/h13H
InChI_3D	1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2H,1,3-11H2,(H,13,14)
AuxInfo	1/1/N:1,2,4,6,8,10,12,11,9,7,5,3,13,14/E:(13,14)/F:1,2,4,6,8,10,12,11,9,7,5,3,14,13/rA:36nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2;s3;s4;s5;s6;s7;s8;s9;s10s11;d3;s3;s1;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;/rC:;1,0,0;6,8.6603,0;1.5,.866,0;5.5,7.7942,0;2,1.7321,0;5,6.9282,0;2.5,2.5981,0;4.5,6.0622,0;3,3.4641,0;4,5.1962,0;3.5,4.3301,0;7,8.6603,0;5.5,9.5263,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.067,1.116,0;1.933,.616,0;5.933,7.5442,0;5.067,8.0442,0;1.567,1.9821,0;2.433,1.4821,0;5.433,6.6782,0;4.567,7.1782,0;2.067,2.8481,0;2.933,2.3481,0;4.933,5.8122,0;4.067,6.3122,0;2.567,3.7141,0;3.433,3.2141,0;4.433,4.9462,0;3.567,5.4462,0;3.067,4.5801,0;3.933,4.0801,0;5.75,9.9593,0;
Duplicates	ChEBI38381
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38381.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38381.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38381.sdf