CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181125_s0 (96802)

Formula C₁₂H₂₁NO₄

MW 243.3

InChIKey UALLEVOGEQZKSX-JHVZOGCYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 37

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.7

logP 1.7521

PSA 83.47

MR 64.7715

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.37686

PM7_Total_Energy_ev -3126.75426

PM7_Electronic_Energy_ev -19536.49747

PM7_Dipole_Debye 4.04712

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.667

PM7_LUMO_Energy_ev 0.402

PM7_COSMO_Area_square_ang 301.41

PM7_COSMO_Volue_cubic_ang 320.47

PM7_Electron_Affinity_ev -0.402

PM7_Ionization_Energy_ev 9.667

PM7_Energy_Gap_ev 10.069

PM7_Global_Hardness_ev 5.0345

PM7_Global_Softness_ev 0.1986294567484358

PM7_Chemical_Potential_ev -4.6325

PM7_Electronigativity_ev 4.6325

PM7_Back_Donation_Energy_ev -1.258625

PM7_Electrophilicity_ev 2.131299657364187

OPENEYE_Name (2~{R},8~{S})-8-acetamido-2-methyl-7-oxo-nonanoic acid

SMILES C(=O)(CCCCC(C(=O)O)C)C(C)NC(=O)C

Canonical_SMILES CC(=O)N[C@H](C(=O)CCCC[C@H](C(=O)O)C)C

InChI 1/C12H21NO4/c1-8(12(16)17)6-4-5-7-11(15)9(2)13-10(3)14/h8-9H,4-7H2,1-3H3,(H,13,14)(H,16,17)/f/h13,16H

InChI_3D 1S/C12H21NO4/c1-8(12(16)17)6-4-5-7-11(15)9(2)13-10(3)14/h8-9H,4-7H2,1-3H3,(H,13,14)(H,16,17)/t8-,9+/m1/s1

AuxInfo 1/1/N:6,5,4,9,8,10,7,12,11,2,1,3,13,15,14,16,17/E:(16,17)/F:6,5,4,9,8,10,7,12,11,2,1,3,13,15,14,17,16/rA:38cCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;;s1;s7;s8;s9;s1s5;s3s6s10;s2s11;d1;d2;d3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s17;/rC:;.366,2.366,0;-3.366,-3.8301,0;1.2321,2.866,0;-1,1.7321,0;-3,-5.1962,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-.5,.866,0;-2.5,-4.3301,0;.366,1.366,0;1,0,0;-.5,2.866,0;-4.2321,-4.3301,0;-3.366,-2.8301,0;.9821,3.299,0;1.4821,2.433,0;1.6651,3.116,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-3.25,-5.6292,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.933,.616,0;-2.067,-4.5801,0;.799,1.116,0;-3.799,-2.5801,0;

Duplicates ChEBI181125_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181125_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181125_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181125_s0.sdf

Formula	C₁₂H₂₁NO₄
MW	243.3
InChIKey	UALLEVOGEQZKSX-JHVZOGCYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	37
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.7
logP	1.7521
PSA	83.47
MR	64.7715
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.37686
PM7_Total_Energy_ev	-3126.75426
PM7_Electronic_Energy_ev	-19536.49747
PM7_Dipole_Debye	4.04712
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.667
PM7_LUMO_Energy_ev	0.402
PM7_COSMO_Area_square_ang	301.41
PM7_COSMO_Volue_cubic_ang	320.47
PM7_Electron_Affinity_ev	-0.402
PM7_Ionization_Energy_ev	9.667
PM7_Energy_Gap_ev	10.069
PM7_Global_Hardness_ev	5.0345
PM7_Global_Softness_ev	0.1986294567484358
PM7_Chemical_Potential_ev	-4.6325
PM7_Electronigativity_ev	4.6325
PM7_Back_Donation_Energy_ev	-1.258625
PM7_Electrophilicity_ev	2.131299657364187
OPENEYE_Name	(2~{R},8~{S})-8-acetamido-2-methyl-7-oxo-nonanoic acid
SMILES	C(=O)(CCCCC(C(=O)O)C)C(C)NC(=O)C
Canonical_SMILES	CC(=O)N[C@H](C(=O)CCCC[C@H](C(=O)O)C)C
InChI	1/C12H21NO4/c1-8(12(16)17)6-4-5-7-11(15)9(2)13-10(3)14/h8-9H,4-7H2,1-3H3,(H,13,14)(H,16,17)/f/h13,16H
InChI_3D	1S/C12H21NO4/c1-8(12(16)17)6-4-5-7-11(15)9(2)13-10(3)14/h8-9H,4-7H2,1-3H3,(H,13,14)(H,16,17)/t8-,9+/m1/s1
AuxInfo	1/1/N:6,5,4,9,8,10,7,12,11,2,1,3,13,15,14,16,17/E:(16,17)/F:6,5,4,9,8,10,7,12,11,2,1,3,13,15,14,17,16/rA:38cCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;;s1;s7;s8;s9;s1s5;s3s6s10;s2s11;d1;d2;d3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s17;/rC:;.366,2.366,0;-3.366,-3.8301,0;1.2321,2.866,0;-1,1.7321,0;-3,-5.1962,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-.5,.866,0;-2.5,-4.3301,0;.366,1.366,0;1,0,0;-.5,2.866,0;-4.2321,-4.3301,0;-3.366,-2.8301,0;.9821,3.299,0;1.4821,2.433,0;1.6651,3.116,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-3.25,-5.6292,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.933,.616,0;-2.067,-4.5801,0;.799,1.116,0;-3.799,-2.5801,0;
Duplicates	ChEBI181125_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181125_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181125_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181125_s0.sdf