CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6418_s0_p7 (2817)

Formula C₁₂H₂₄N₂O₃

MW 244.33

InChIKey LCPYQJIKPJDLLB-KGCNKATMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 41

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.66

logP 0.6494

PSA 94.04

MR 68.5366

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.25394

PM7_Total_Energy_ev -3055.93548

PM7_Electronic_Energy_ev -21628.9992

PM7_Dipole_Debye 22.45052

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.893

PM7_LUMO_Energy_ev -1.081

PM7_COSMO_Area_square_ang 287.29

PM7_COSMO_Volue_cubic_ang 329.51

PM7_Electron_Affinity_ev 1.081

PM7_Ionization_Energy_ev 7.893

PM7_Energy_Gap_ev 6.812

PM7_Global_Hardness_ev 3.406

PM7_Global_Softness_ev 0.29359953024075164

PM7_Chemical_Potential_ev -4.487

PM7_Electronigativity_ev 4.487

PM7_Back_Donation_Energy_ev -0.8515

PM7_Electrophilicity_ev 2.9555444803288315

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-azaniumyl-4-methyl-pentanoyl]amino]-4-methyl-pentanoate

SMILES C(=O)(C(CC(C)C)[NH3+])NC(C(=O)[O-])CC(C)C

Canonical_SMILES CC(C[C@@H](C(=O)N[C@H](C(=O)O)CC(C)C)[NH3+])C

InChI 1/C12H24N2O3/c1-7(2)5-9(13)11(15)14-10(12(16)17)6-8(3)4/h7-10H,5-6,13H2,1-4H3,(H,14,15)(H,16,17)/f/h13-14H

InChI_3D 1S/C12H24N2O3/c1-7(2)5-9(13)11(15)14-10(12(16)17)6-8(3)4/h7-10H,5-6,13H2,1-4H3,(H,14,15)(H,16,17)/p+1/t9-,10-/m0/s1

AuxInfo 1/1/N:3,4,5,6,7,8,11,12,9,10,1,2,13,14,15,16,17/E:(1,2)(3,4)(16,17)/F:m/E:m/rA:41cCCCCCCCCCCCCN+NOOO-HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s7;s2s8;s3s4s7;s5s6s8;s9;s1s10;d1;d2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s13;s14;s13;/rC:;.5,2.5981,0;.7321,-2.7321,0;2.0981,-2.366,0;-2.2321,1.866,0;-2.5981,3.2321,0;.366,-1.366,0;-.866,2.2321,0;-.5,-.866,0;0,1.7321,0;1.2321,-1.866,0;-1.7321,2.7321,0;-1.366,-.366,0;-.5,.866,0;1,0,0;1.5,2.5981,0;0,3.4641,0;1.1651,-2.9821,0;.299,-2.4821,0;.4821,-3.1651,0;2.3481,-1.933,0;1.8481,-2.799,0;2.5311,-2.616,0;-1.799,1.616,0;-2.4821,1.433,0;-2.6651,2.116,0;-2.3481,3.6651,0;-2.8481,2.799,0;-3.0311,3.4821,0;.116,-1.799,0;.616,-.933,0;-1.116,1.799,0;-.616,2.6651,0;-.75,-1.299,0;.433,1.4821,0;1.4821,-1.433,0;-1.482,3.1651,0;-1.616,-.799,0;-1.116,.067,0;-1,.866,0;-1.799,-.116,0;

Duplicates ChEBI6418_s0_p7;ChEBI73531_p7;ChEBI73839_p7;ChEBI74528_p7;ChEBI191208

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6418_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6418_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6418_s0_p7.sdf

Formula	C₁₂H₂₄N₂O₃
MW	244.33
InChIKey	LCPYQJIKPJDLLB-KGCNKATMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	41
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.66
logP	0.6494
PSA	94.04
MR	68.5366
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.25394
PM7_Total_Energy_ev	-3055.93548
PM7_Electronic_Energy_ev	-21628.9992
PM7_Dipole_Debye	22.45052
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.893
PM7_LUMO_Energy_ev	-1.081
PM7_COSMO_Area_square_ang	287.29
PM7_COSMO_Volue_cubic_ang	329.51
PM7_Electron_Affinity_ev	1.081
PM7_Ionization_Energy_ev	7.893
PM7_Energy_Gap_ev	6.812
PM7_Global_Hardness_ev	3.406
PM7_Global_Softness_ev	0.29359953024075164
PM7_Chemical_Potential_ev	-4.487
PM7_Electronigativity_ev	4.487
PM7_Back_Donation_Energy_ev	-0.8515
PM7_Electrophilicity_ev	2.9555444803288315
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-azaniumyl-4-methyl-pentanoyl]amino]-4-methyl-pentanoate
SMILES	C(=O)(C(CC(C)C)[NH3+])NC(C(=O)[O-])CC(C)C
Canonical_SMILES	CC(C[C@@H](C(=O)N[C@H](C(=O)O)CC(C)C)[NH3+])C
InChI	1/C12H24N2O3/c1-7(2)5-9(13)11(15)14-10(12(16)17)6-8(3)4/h7-10H,5-6,13H2,1-4H3,(H,14,15)(H,16,17)/f/h13-14H
InChI_3D	1S/C12H24N2O3/c1-7(2)5-9(13)11(15)14-10(12(16)17)6-8(3)4/h7-10H,5-6,13H2,1-4H3,(H,14,15)(H,16,17)/p+1/t9-,10-/m0/s1
AuxInfo	1/1/N:3,4,5,6,7,8,11,12,9,10,1,2,13,14,15,16,17/E:(1,2)(3,4)(16,17)/F:m/E:m/rA:41cCCCCCCCCCCCCN+NOOO-HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s7;s2s8;s3s4s7;s5s6s8;s9;s1s10;d1;d2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s13;s14;s13;/rC:;.5,2.5981,0;.7321,-2.7321,0;2.0981,-2.366,0;-2.2321,1.866,0;-2.5981,3.2321,0;.366,-1.366,0;-.866,2.2321,0;-.5,-.866,0;0,1.7321,0;1.2321,-1.866,0;-1.7321,2.7321,0;-1.366,-.366,0;-.5,.866,0;1,0,0;1.5,2.5981,0;0,3.4641,0;1.1651,-2.9821,0;.299,-2.4821,0;.4821,-3.1651,0;2.3481,-1.933,0;1.8481,-2.799,0;2.5311,-2.616,0;-1.799,1.616,0;-2.4821,1.433,0;-2.6651,2.116,0;-2.3481,3.6651,0;-2.8481,2.799,0;-3.0311,3.4821,0;.116,-1.799,0;.616,-.933,0;-1.116,1.799,0;-.616,2.6651,0;-.75,-1.299,0;.433,1.4821,0;1.4821,-1.433,0;-1.482,3.1651,0;-1.616,-.799,0;-1.116,.067,0;-1,.866,0;-1.799,-.116,0;
Duplicates	ChEBI6418_s0_p7;ChEBI73531_p7;ChEBI73839_p7;ChEBI74528_p7;ChEBI191208
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6418_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6418_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6418_s0_p7.sdf