CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6418_s0_p0 (2816)

Formula C₁₂H₂₄N₂O₃

MW 244.33

InChIKey LCPYQJIKPJDLLB-VTORVXMGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 40

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 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.37

logP 2.0665

PSA 92.42

MR 67.2789

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.77994

PM7_Total_Energy_ev -3057.94663

PM7_Electronic_Energy_ev -21223.10126

PM7_Dipole_Debye 4.51353

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.789

PM7_LUMO_Energy_ev 0.691

PM7_COSMO_Area_square_ang 297.22

PM7_COSMO_Volue_cubic_ang 334.83

PM7_Electron_Affinity_ev -0.691

PM7_Ionization_Energy_ev 9.789

PM7_Energy_Gap_ev 10.48

PM7_Global_Hardness_ev 5.24

PM7_Global_Softness_ev 0.19083969465648856

PM7_Chemical_Potential_ev -4.549

PM7_Electronigativity_ev 4.549

PM7_Back_Donation_Energy_ev -1.31

PM7_Electrophilicity_ev 1.9745611641221374

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-amino-4-methyl-pentanoyl]amino]-4-methyl-pentanoic acid

SMILES C(=O)(C(CC(C)C)N)NC(C(=O)O)CC(C)C

Canonical_SMILES CC(C[C@@H](C(=O)N[C@H](C(=O)O)CC(C)C)N)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/h14,16H

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)/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:3,4,5,6,7,8,11,12,9,10,1,2,13,14,15,17,16/E:(1,2)(3,4)/rA:41cCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/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;s17;/rC:;-2.5,.866,0;-.634,-3.0981,0;-2,-3.4641,0;-.5,2.866,0;-1.5,3.866,0;-1,-1.7321,0;-1.5,1.866,0;-.5,-.866,0;-1.5,.866,0;-1.5,-2.5981,0;-1.5,2.866,0;.366,-1.366,0;-.5,.866,0;1,0,0;-3,0,0;-3,1.7321,0;-.884,-3.5311,0;-.384,-2.6651,0;-.201,-3.3481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-.5,2.366,0;-.5,3.366,0;0,2.866,0;-1,3.866,0;-2,3.866,0;-1.5,4.366,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2,1.866,0;-1,1.866,0;-.933,-.616,0;-1.5,.366,0;-1.933,-2.3481,0;-2,2.866,0;.799,-1.116,0;.366,-1.866,0;-.25,1.299,0;-3.5,1.7321,0;

Duplicates ChEBI6418_s0_p0;ChEBI73531_p0;ChEBI73839_p0;ChEBI74528_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6418_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6418_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6418_s0_p0.sdf

Formula	C₁₂H₂₄N₂O₃
MW	244.33
InChIKey	LCPYQJIKPJDLLB-VTORVXMGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	40
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	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.37
logP	2.0665
PSA	92.42
MR	67.2789
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.77994
PM7_Total_Energy_ev	-3057.94663
PM7_Electronic_Energy_ev	-21223.10126
PM7_Dipole_Debye	4.51353
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.789
PM7_LUMO_Energy_ev	0.691
PM7_COSMO_Area_square_ang	297.22
PM7_COSMO_Volue_cubic_ang	334.83
PM7_Electron_Affinity_ev	-0.691
PM7_Ionization_Energy_ev	9.789
PM7_Energy_Gap_ev	10.48
PM7_Global_Hardness_ev	5.24
PM7_Global_Softness_ev	0.19083969465648856
PM7_Chemical_Potential_ev	-4.549
PM7_Electronigativity_ev	4.549
PM7_Back_Donation_Energy_ev	-1.31
PM7_Electrophilicity_ev	1.9745611641221374
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-amino-4-methyl-pentanoyl]amino]-4-methyl-pentanoic acid
SMILES	C(=O)(C(CC(C)C)N)NC(C(=O)O)CC(C)C
Canonical_SMILES	CC(C[C@@H](C(=O)N[C@H](C(=O)O)CC(C)C)N)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/h14,16H
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)/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:3,4,5,6,7,8,11,12,9,10,1,2,13,14,15,17,16/E:(1,2)(3,4)/rA:41cCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/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;s17;/rC:;-2.5,.866,0;-.634,-3.0981,0;-2,-3.4641,0;-.5,2.866,0;-1.5,3.866,0;-1,-1.7321,0;-1.5,1.866,0;-.5,-.866,0;-1.5,.866,0;-1.5,-2.5981,0;-1.5,2.866,0;.366,-1.366,0;-.5,.866,0;1,0,0;-3,0,0;-3,1.7321,0;-.884,-3.5311,0;-.384,-2.6651,0;-.201,-3.3481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-.5,2.366,0;-.5,3.366,0;0,2.866,0;-1,3.866,0;-2,3.866,0;-1.5,4.366,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2,1.866,0;-1,1.866,0;-.933,-.616,0;-1.5,.366,0;-1.933,-2.3481,0;-2,2.866,0;.799,-1.116,0;.366,-1.866,0;-.25,1.299,0;-3.5,1.7321,0;
Duplicates	ChEBI6418_s0_p0;ChEBI73531_p0;ChEBI73839_p0;ChEBI74528_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6418_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6418_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6418_s0_p0.sdf