CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7193_s0 (3253)

Formula C₁₄H₂₆N₂O₄

MW 286.37

InChIKey SQGBTKIDTKOYMS-KAWPVFOWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 45

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.19

logP 1.9345

PSA 95.5

MR 77.1872

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -225.20195

PM7_Total_Energy_ev -3626.48405

PM7_Electronic_Energy_ev -27612.12874

PM7_Dipole_Debye 3.55117

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.819

PM7_LUMO_Energy_ev 0.646

PM7_COSMO_Area_square_ang 318.2

PM7_COSMO_Volue_cubic_ang 379.93

PM7_Electron_Affinity_ev -0.646

PM7_Ionization_Energy_ev 9.819

PM7_Energy_Gap_ev 10.465

PM7_Global_Hardness_ev 5.2325

PM7_Global_Softness_ev 0.19111323459149546

PM7_Chemical_Potential_ev -4.5865

PM7_Electronigativity_ev 4.5865

PM7_Back_Donation_Energy_ev -1.308125

PM7_Electrophilicity_ev 2.010127305303392

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

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

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

InChI 1/C14H26N2O4/c1-8(2)6-11(15-10(5)17)13(18)16-12(14(19)20)7-9(3)4/h8-9,11-12H,6-7H2,1-5H3,(H,15,17)(H,16,18)(H,19,20)/f/h15-16,19H

InChI_3D 1S/C14H26N2O4/c1-8(2)6-11(15-10(5)17)13(18)16-12(14(19)20)7-9(3)4/h8-9,11-12H,6-7H2,1-5H3,(H,15,17)(H,16,18)(H,19,20)/t11-,12+/m0/s1

AuxInfo 1/1/N:5,6,7,8,4,9,10,13,14,1,11,12,2,3,15,16,17,18,19,20/E:(1,2)(3,4)(19,20)/F:5,6,7,8,4,9,10,13,14,1,11,12,2,3,15,16,17,18,20,19/E:(1,2)(3,4)/rA:46cCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;;;;;;s2s9;s3s10;s5s6s9;s7s8s10;s1s11;s2s12;d1;d2;d3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s20;/rC:;.866,1.2321,0;1.7321,3.7321,0;-.5,-.866,0;-2.2321,1.866,0;-2.5981,3.2321,0;3.7321,1.7321,0;4.7321,2.7321,0;-.866,2.2321,0;2.7321,2.7321,0;0,1.7321,0;1.7321,2.7321,0;-1.7321,2.7321,0;3.7321,2.7321,0;-.5,.866,0;1.7321,1.7321,0;1,0,0;.866,.2321,0;.866,4.2321,0;2.5981,4.232,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-1.799,1.616,0;-2.4821,1.433,0;-2.6651,2.116,0;-2.8481,2.799,0;-2.3481,3.6651,0;-3.0311,3.4821,0;3.2321,1.7321,0;4.2321,1.7321,0;3.7321,1.2321,0;4.7321,2.2321,0;4.7321,3.2321,0;5.2321,2.7321,0;-1.116,1.799,0;-.616,2.6651,0;2.7321,2.2321,0;2.7321,3.2321,0;.25,2.1651,0;1.2321,2.7321,0;-1.4821,3.1651,0;3.7321,3.2321,0;-1,.866,0;2.1651,1.4821,0;2.5981,4.732,0;

Duplicates ChEBI7193_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7193_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7193_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7193_s0.sdf

Formula	C₁₄H₂₆N₂O₄
MW	286.37
InChIKey	SQGBTKIDTKOYMS-KAWPVFOWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	45
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.19
logP	1.9345
PSA	95.5
MR	77.1872
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-225.20195
PM7_Total_Energy_ev	-3626.48405
PM7_Electronic_Energy_ev	-27612.12874
PM7_Dipole_Debye	3.55117
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.819
PM7_LUMO_Energy_ev	0.646
PM7_COSMO_Area_square_ang	318.2
PM7_COSMO_Volue_cubic_ang	379.93
PM7_Electron_Affinity_ev	-0.646
PM7_Ionization_Energy_ev	9.819
PM7_Energy_Gap_ev	10.465
PM7_Global_Hardness_ev	5.2325
PM7_Global_Softness_ev	0.19111323459149546
PM7_Chemical_Potential_ev	-4.5865
PM7_Electronigativity_ev	4.5865
PM7_Back_Donation_Energy_ev	-1.308125
PM7_Electrophilicity_ev	2.010127305303392
OPENEYE_Name	(2~{R})-2-[[(2~{S})-2-acetamido-4-methyl-pentanoyl]amino]-4-methyl-pentanoic acid
SMILES	C(=O)(C)NC(C(=O)NC(C(=O)O)CC(C)C)CC(C)C
Canonical_SMILES	CC(C[C@@H](C(=O)N[C@@H](C(=O)O)CC(C)C)NC(=O)C)C
InChI	1/C14H26N2O4/c1-8(2)6-11(15-10(5)17)13(18)16-12(14(19)20)7-9(3)4/h8-9,11-12H,6-7H2,1-5H3,(H,15,17)(H,16,18)(H,19,20)/f/h15-16,19H
InChI_3D	1S/C14H26N2O4/c1-8(2)6-11(15-10(5)17)13(18)16-12(14(19)20)7-9(3)4/h8-9,11-12H,6-7H2,1-5H3,(H,15,17)(H,16,18)(H,19,20)/t11-,12+/m0/s1
AuxInfo	1/1/N:5,6,7,8,4,9,10,13,14,1,11,12,2,3,15,16,17,18,19,20/E:(1,2)(3,4)(19,20)/F:5,6,7,8,4,9,10,13,14,1,11,12,2,3,15,16,17,18,20,19/E:(1,2)(3,4)/rA:46cCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;;;;;;s2s9;s3s10;s5s6s9;s7s8s10;s1s11;s2s12;d1;d2;d3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s20;/rC:;.866,1.2321,0;1.7321,3.7321,0;-.5,-.866,0;-2.2321,1.866,0;-2.5981,3.2321,0;3.7321,1.7321,0;4.7321,2.7321,0;-.866,2.2321,0;2.7321,2.7321,0;0,1.7321,0;1.7321,2.7321,0;-1.7321,2.7321,0;3.7321,2.7321,0;-.5,.866,0;1.7321,1.7321,0;1,0,0;.866,.2321,0;.866,4.2321,0;2.5981,4.232,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-1.799,1.616,0;-2.4821,1.433,0;-2.6651,2.116,0;-2.8481,2.799,0;-2.3481,3.6651,0;-3.0311,3.4821,0;3.2321,1.7321,0;4.2321,1.7321,0;3.7321,1.2321,0;4.7321,2.2321,0;4.7321,3.2321,0;5.2321,2.7321,0;-1.116,1.799,0;-.616,2.6651,0;2.7321,2.2321,0;2.7321,3.2321,0;.25,2.1651,0;1.2321,2.7321,0;-1.4821,3.1651,0;3.7321,3.2321,0;-1,.866,0;2.1651,1.4821,0;2.5981,4.732,0;
Duplicates	ChEBI7193_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7193_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7193_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7193_s0.sdf