CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19144 (7089)

Formula C₁₂H₂₀O₃

MW 212.29

InChIKey INMKWUNQKOWGEZ-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 34

Rotat_Bonds 11

Unbranched_Chain 12

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.65

logP 2.9469

PSA 54.37

MR 61.2958

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.2828

PM7_Total_Energy_ev -2630.48656

PM7_Electronic_Energy_ev -14564.73249

PM7_Dipole_Debye 3.71916

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.17

PM7_LUMO_Energy_ev -0.424

PM7_COSMO_Area_square_ang 291.12

PM7_COSMO_Volue_cubic_ang 292.23

PM7_Electron_Affinity_ev 0.424

PM7_Ionization_Energy_ev 10.17

PM7_Energy_Gap_ev 9.746

PM7_Global_Hardness_ev 4.873

PM7_Global_Softness_ev 0.20521239482864764

PM7_Chemical_Potential_ev -5.297

PM7_Electronigativity_ev 5.297

PM7_Back_Donation_Energy_ev -1.21825

PM7_Electrophilicity_ev 2.8789461317463574

OPENEYE_Name (~{E})-12-oxododec-10-enoic acid

SMILES C(=CCCCCCCCCC(=O)O)C=O

Canonical_SMILES O=C/C=C/CCCCCCCCC(=O)O

InChI 1/C12H20O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h7,9,11H,1-6,8,10H2,(H,14,15)/f/h14H

InChI_3D 1S/C12H20O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h7,9,11H,1-6,8,10H2,(H,14,15)/b9-7+

AuxInfo 1/1/N:9,11,7,12,5,10,2,8,1,6,3,4,13,14,15/E:(14,15)/F:9,11,7,12,5,10,2,8,1,6,3,4,13,15,14/rA:35nCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;s2;s4;s5;s6;s7;s8;s9;s10s11;d3;d4;s4;s1;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;/rC:;-.5,-.866,0;-.5,.866,0;4,-8.6603,0;0,-1.7321,0;3.5,-7.7942,0;.5,-2.5981,0;3,-6.9282,0;1,-3.4641,0;2.5,-6.0622,0;1.5,-4.3301,0;2,-5.1962,0;-1.5,.866,0;3.5,-9.5263,0;5,-8.6603,0;.5,0,0;-1,-.866,0;-.25,1.299,0;.433,-1.4821,0;-.433,-1.9821,0;3.067,-8.0442,0;3.933,-7.5442,0;.933,-2.3481,0;.067,-2.8481,0;2.567,-7.1782,0;3.433,-6.6782,0;1.433,-3.2141,0;.567,-3.7141,0;2.067,-6.3122,0;2.933,-5.8122,0;1.933,-4.0801,0;1.067,-4.5801,0;1.567,-5.4462,0;2.433,-4.9462,0;5.25,-9.0933,0;

Duplicates ChEBI19144;ChEBI137712

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19144.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19144.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19144.sdf

Formula	C₁₂H₂₀O₃
MW	212.29
InChIKey	INMKWUNQKOWGEZ-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	34
Rotat_Bonds	11
Unbranched_Chain	12
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.65
logP	2.9469
PSA	54.37
MR	61.2958
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.2828
PM7_Total_Energy_ev	-2630.48656
PM7_Electronic_Energy_ev	-14564.73249
PM7_Dipole_Debye	3.71916
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.17
PM7_LUMO_Energy_ev	-0.424
PM7_COSMO_Area_square_ang	291.12
PM7_COSMO_Volue_cubic_ang	292.23
PM7_Electron_Affinity_ev	0.424
PM7_Ionization_Energy_ev	10.17
PM7_Energy_Gap_ev	9.746
PM7_Global_Hardness_ev	4.873
PM7_Global_Softness_ev	0.20521239482864764
PM7_Chemical_Potential_ev	-5.297
PM7_Electronigativity_ev	5.297
PM7_Back_Donation_Energy_ev	-1.21825
PM7_Electrophilicity_ev	2.8789461317463574
OPENEYE_Name	(~{E})-12-oxododec-10-enoic acid
SMILES	C(=CCCCCCCCCC(=O)O)C=O
Canonical_SMILES	O=C/C=C/CCCCCCCCC(=O)O
InChI	1/C12H20O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h7,9,11H,1-6,8,10H2,(H,14,15)/f/h14H
InChI_3D	1S/C12H20O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h7,9,11H,1-6,8,10H2,(H,14,15)/b9-7+
AuxInfo	1/1/N:9,11,7,12,5,10,2,8,1,6,3,4,13,14,15/E:(14,15)/F:9,11,7,12,5,10,2,8,1,6,3,4,13,15,14/rA:35nCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;s2;s4;s5;s6;s7;s8;s9;s10s11;d3;d4;s4;s1;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;/rC:;-.5,-.866,0;-.5,.866,0;4,-8.6603,0;0,-1.7321,0;3.5,-7.7942,0;.5,-2.5981,0;3,-6.9282,0;1,-3.4641,0;2.5,-6.0622,0;1.5,-4.3301,0;2,-5.1962,0;-1.5,.866,0;3.5,-9.5263,0;5,-8.6603,0;.5,0,0;-1,-.866,0;-.25,1.299,0;.433,-1.4821,0;-.433,-1.9821,0;3.067,-8.0442,0;3.933,-7.5442,0;.933,-2.3481,0;.067,-2.8481,0;2.567,-7.1782,0;3.433,-6.6782,0;1.433,-3.2141,0;.567,-3.7141,0;2.067,-6.3122,0;2.933,-5.8122,0;1.933,-4.0801,0;1.067,-4.5801,0;1.567,-5.4462,0;2.433,-4.9462,0;5.25,-9.0933,0;
Duplicates	ChEBI19144;ChEBI137712
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19144.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19144.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19144.sdf