CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7161 (3247)

Formula C₁₂H₂₁N₃O₅

MW 287.32

InChIKey FKSWBCPVKXRWMC-GAKSAGRZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 40

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.9

logP -0.1339

PSA 113.6

MR 70.0881

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -239.59077

PM7_Total_Energy_ev -3794.50997

PM7_Electronic_Energy_ev -25170.58236

PM7_Dipole_Debye 5.34446

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.796

PM7_LUMO_Energy_ev 0.278

PM7_COSMO_Area_square_ang 331.94

PM7_COSMO_Volue_cubic_ang 352.8

PM7_Electron_Affinity_ev -0.278

PM7_Ionization_Energy_ev 9.796

PM7_Energy_Gap_ev 10.074

PM7_Global_Hardness_ev 5.037

PM7_Global_Softness_ev 0.1985308715505261

PM7_Chemical_Potential_ev -4.759

PM7_Electronigativity_ev 4.759

PM7_Back_Donation_Energy_ev -1.25925

PM7_Electrophilicity_ev 2.2481716299384553

OPENEYE_Name methyl (2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-acetamidopropanoyl]amino]propanoyl]amino]propanoate

SMILES C(=O)(C)NC(C(=O)NC(C(=O)NC(C(=O)OC)C)C)C

Canonical_SMILES COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)C)C)C

InChI 1/C12H21N3O5/c1-6(13-9(4)16)10(17)14-7(2)11(18)15-8(3)12(19)20-5/h6-8H,1-5H3,(H,13,16)(H,14,17)(H,15,18)/f/h13-15H

InChI_3D 1S/C12H21N3O5/c1-6(13-9(4)16)10(17)14-7(2)11(18)15-8(3)12(19)20-5/h6-8H,1-5H3,(H,13,16)(H,14,17)(H,15,18)/t6-,7-,8-/m0/s1

AuxInfo 1/1/N:6,7,8,5,9,10,11,12,1,2,3,4,13,14,15,16,17,18,19,20/F:m/rA:41cCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;;;;s2s6;s3s7;s4s8;s1s10;s2s11;s3s12;d1;d2;d3;d4;s4s9;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;/rC:;-.866,2.2321,0;-3.0981,1.366,0;-5.4641,1,0;-.5,-.866,0;.866,1.2321,0;-2.0981,3.0981,0;-3.7321,0,0;-6.3301,-.5,0;0,1.7321,0;-2.5981,2.2321,0;-4.5981,.5,0;-.5,.866,0;-1.7321,1.7321,0;-4.0981,1.366,0;1,0,0;-.866,3.2321,0;-2.5981,.5,0;-5.4641,2,0;-6.3301,.5,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;.616,.799,0;1.116,1.6651,0;1.299,.9821,0;-1.6651,2.8481,0;-2.5311,3.3481,0;-1.8481,3.5311,0;-3.9821,-.433,0;-3.4821,.433,0;-3.299,-.25,0;-5.8301,-.5,0;-6.8301,-.5,0;-6.3301,-1,0;.25,2.1651,0;-3.0311,2.4821,0;-4.8481,.067,0;-1,.866,0;-1.7321,1.2321,0;-4.3481,1.799,0;

Duplicates ChEBI7161

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7161.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7161.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7161.sdf

Formula	C₁₂H₂₁N₃O₅
MW	287.32
InChIKey	FKSWBCPVKXRWMC-GAKSAGRZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	40
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.9
logP	-0.1339
PSA	113.6
MR	70.0881
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-239.59077
PM7_Total_Energy_ev	-3794.50997
PM7_Electronic_Energy_ev	-25170.58236
PM7_Dipole_Debye	5.34446
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.796
PM7_LUMO_Energy_ev	0.278
PM7_COSMO_Area_square_ang	331.94
PM7_COSMO_Volue_cubic_ang	352.8
PM7_Electron_Affinity_ev	-0.278
PM7_Ionization_Energy_ev	9.796
PM7_Energy_Gap_ev	10.074
PM7_Global_Hardness_ev	5.037
PM7_Global_Softness_ev	0.1985308715505261
PM7_Chemical_Potential_ev	-4.759
PM7_Electronigativity_ev	4.759
PM7_Back_Donation_Energy_ev	-1.25925
PM7_Electrophilicity_ev	2.2481716299384553
OPENEYE_Name	methyl (2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-acetamidopropanoyl]amino]propanoyl]amino]propanoate
SMILES	C(=O)(C)NC(C(=O)NC(C(=O)NC(C(=O)OC)C)C)C
Canonical_SMILES	COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)C)C)C
InChI	1/C12H21N3O5/c1-6(13-9(4)16)10(17)14-7(2)11(18)15-8(3)12(19)20-5/h6-8H,1-5H3,(H,13,16)(H,14,17)(H,15,18)/f/h13-15H
InChI_3D	1S/C12H21N3O5/c1-6(13-9(4)16)10(17)14-7(2)11(18)15-8(3)12(19)20-5/h6-8H,1-5H3,(H,13,16)(H,14,17)(H,15,18)/t6-,7-,8-/m0/s1
AuxInfo	1/1/N:6,7,8,5,9,10,11,12,1,2,3,4,13,14,15,16,17,18,19,20/F:m/rA:41cCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;;;;s2s6;s3s7;s4s8;s1s10;s2s11;s3s12;d1;d2;d3;d4;s4s9;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;/rC:;-.866,2.2321,0;-3.0981,1.366,0;-5.4641,1,0;-.5,-.866,0;.866,1.2321,0;-2.0981,3.0981,0;-3.7321,0,0;-6.3301,-.5,0;0,1.7321,0;-2.5981,2.2321,0;-4.5981,.5,0;-.5,.866,0;-1.7321,1.7321,0;-4.0981,1.366,0;1,0,0;-.866,3.2321,0;-2.5981,.5,0;-5.4641,2,0;-6.3301,.5,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;.616,.799,0;1.116,1.6651,0;1.299,.9821,0;-1.6651,2.8481,0;-2.5311,3.3481,0;-1.8481,3.5311,0;-3.9821,-.433,0;-3.4821,.433,0;-3.299,-.25,0;-5.8301,-.5,0;-6.8301,-.5,0;-6.3301,-1,0;.25,2.1651,0;-3.0311,2.4821,0;-4.8481,.067,0;-1,.866,0;-1.7321,1.2321,0;-4.3481,1.799,0;
Duplicates	ChEBI7161
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7161.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7161.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7161.sdf