CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19143_t0 (7087)

Formula C₁₂H₂₀O₃

MW 212.29

InChIKey KIHXTOVLSZRTHJ-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 2.24

logP 2.9469

PSA 54.37

MR 61.2958

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.94245

PM7_Total_Energy_ev -2630.37063

PM7_Electronic_Energy_ev -14889.40623

PM7_Dipole_Debye 1.32872

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.777

PM7_LUMO_Energy_ev 0.552

PM7_COSMO_Area_square_ang 285.6

PM7_COSMO_Volue_cubic_ang 292.77

PM7_Electron_Affinity_ev -0.552

PM7_Ionization_Energy_ev 9.777

PM7_Energy_Gap_ev 10.329

PM7_Global_Hardness_ev 5.1645

PM7_Global_Softness_ev 0.1936295866008326

PM7_Chemical_Potential_ev -4.6125

PM7_Electronigativity_ev 4.6125

PM7_Back_Donation_Energy_ev -1.291125

PM7_Electrophilicity_ev 2.05974985477781

OPENEYE_Name (~{Z})-12-oxododec-9-enoic acid

SMILES C(=CCCCCCCCC(=O)O)CC=O

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

InChI 1/C12H20O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h5,7,11H,1-4,6,8-10H2,(H,14,15)/f/h14H

InChI_3D 1S/C12H20O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h5,7,11H,1-4,6,8-10H2,(H,14,15)/b7-5-

AuxInfo 1/1/N:8,10,6,12,2,11,1,9,5,7,3,4,13,14,15/E:(14,15)/F:8,10,6,12,2,11,1,9,5,7,3,4,13,15,14/rA:35nCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1s3;s2;s4;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;-1,1.7321,0;3.5,-7.7942,0;-.5,.866,0;0,-1.7321,0;3,-6.9282,0;.5,-2.5981,0;2.5,-6.0622,0;1,-3.4641,0;2,-5.1962,0;1.5,-4.3301,0;-.5,2.5981,0;3,-8.6603,0;4.5,-7.7942,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;2.567,-7.1782,0;3.433,-6.6782,0;.933,-2.3481,0;.067,-2.8481,0;2.067,-6.3122,0;2.933,-5.8122,0;1.433,-3.2141,0;.567,-3.7141,0;1.567,-5.4462,0;2.433,-4.9462,0;1.933,-4.0801,0;1.067,-4.5801,0;4.75,-8.2272,0;

Duplicates ChEBI19143_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19143_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19143_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19143_t0.sdf

Formula	C₁₂H₂₀O₃
MW	212.29
InChIKey	KIHXTOVLSZRTHJ-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	2.24
logP	2.9469
PSA	54.37
MR	61.2958
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.94245
PM7_Total_Energy_ev	-2630.37063
PM7_Electronic_Energy_ev	-14889.40623
PM7_Dipole_Debye	1.32872
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.777
PM7_LUMO_Energy_ev	0.552
PM7_COSMO_Area_square_ang	285.6
PM7_COSMO_Volue_cubic_ang	292.77
PM7_Electron_Affinity_ev	-0.552
PM7_Ionization_Energy_ev	9.777
PM7_Energy_Gap_ev	10.329
PM7_Global_Hardness_ev	5.1645
PM7_Global_Softness_ev	0.1936295866008326
PM7_Chemical_Potential_ev	-4.6125
PM7_Electronigativity_ev	4.6125
PM7_Back_Donation_Energy_ev	-1.291125
PM7_Electrophilicity_ev	2.05974985477781
OPENEYE_Name	(~{Z})-12-oxododec-9-enoic acid
SMILES	C(=CCCCCCCCC(=O)O)CC=O
Canonical_SMILES	O=CC/C=CCCCCCCCC(=O)O
InChI	1/C12H20O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h5,7,11H,1-4,6,8-10H2,(H,14,15)/f/h14H
InChI_3D	1S/C12H20O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h5,7,11H,1-4,6,8-10H2,(H,14,15)/b7-5-
AuxInfo	1/1/N:8,10,6,12,2,11,1,9,5,7,3,4,13,14,15/E:(14,15)/F:8,10,6,12,2,11,1,9,5,7,3,4,13,15,14/rA:35nCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1s3;s2;s4;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;-1,1.7321,0;3.5,-7.7942,0;-.5,.866,0;0,-1.7321,0;3,-6.9282,0;.5,-2.5981,0;2.5,-6.0622,0;1,-3.4641,0;2,-5.1962,0;1.5,-4.3301,0;-.5,2.5981,0;3,-8.6603,0;4.5,-7.7942,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;2.567,-7.1782,0;3.433,-6.6782,0;.933,-2.3481,0;.067,-2.8481,0;2.067,-6.3122,0;2.933,-5.8122,0;1.433,-3.2141,0;.567,-3.7141,0;1.567,-5.4462,0;2.433,-4.9462,0;1.933,-4.0801,0;1.067,-4.5801,0;4.75,-8.2272,0;
Duplicates	ChEBI19143_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19143_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19143_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19143_t0.sdf