CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178674_s0_p0 (94786)

Formula C₁₁H₂₁N₃O₄

MW 259.3

InChIKey GSRPWCGECLOSNH-OENXLSQZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 38

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -3.48

logP 0.9862

PSA 135.51

MR 65.3793

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -193.75959

PM7_Total_Energy_ev -3375.7939

PM7_Electronic_Energy_ev -23381.28182

PM7_Dipole_Debye 4.42801

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.86

PM7_LUMO_Energy_ev -0.034

PM7_COSMO_Area_square_ang 282.16

PM7_COSMO_Volue_cubic_ang 330.37

PM7_Electron_Affinity_ev 0.034

PM7_Ionization_Energy_ev 9.86

PM7_Energy_Gap_ev 9.826

PM7_Global_Hardness_ev 4.913

PM7_Global_Softness_ev 0.2035416242621616

PM7_Chemical_Potential_ev -4.947

PM7_Electronigativity_ev 4.947

PM7_Back_Donation_Energy_ev -1.22825

PM7_Electrophilicity_ev 2.4906176470588237

OPENEYE_Name (2~{R})-2-amino-5-[[(2~{S})-2-amino-4-methyl-pentanoyl]amino]-5-oxo-pentanoic acid

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

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

InChI 1/C11H21N3O4/c1-6(2)5-8(13)10(16)14-9(15)4-3-7(12)11(17)18/h6-8H,3-5,12-13H2,1-2H3,(H,17,18)(H,14,15,16)/f/h14,17H

InChI_3D 1S/C11H21N3O4/c1-6(2)5-8(13)10(16)14-9(15)4-3-7(12)11(17)18/h6-8H,3-5,12-13H2,1-2H3,(H,17,18)(H,14,15,16)/t7-,8+/m1/s1

AuxInfo 1/1/N:4,5,7,6,8,11,10,9,1,2,3,13,12,14,15,16,17,18/E:(1,2)(17,18)/F:4,5,7,6,8,11,10,9,1,2,3,13,12,14,15,16,18,17/E:(1,2)/rA:39cCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;;s2s8;s3s7;s4s5s8;s9;s10;s1s2;d1;d2;d3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s12;s13;s13;s14;s18;/rC:;-1.5,.866,0;-.634,-3.0981,0;-3.866,2.9641,0;-3.5,4.3301,0;-.5,-.866,0;-1,-1.7321,0;-2.5,2.5981,0;-2,1.7321,0;-1.5,-2.5981,0;-3,3.4641,0;-2.866,1.2321,0;-2,-3.4641,0;-.5,.866,0;1,0,0;-2,0,0;-.634,-4.0981,0;.2321,-2.5981,0;-4.116,3.3971,0;-3.616,2.5311,0;-4.299,2.7141,0;-3.933,4.0801,0;-3.75,4.7631,0;-3.067,4.5801,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-2.933,2.3481,0;-2.067,2.8481,0;-1.567,1.9821,0;-1.933,-2.3481,0;-2.567,3.7141,0;-3.299,1.4821,0;-2.866,.7321,0;-1.75,-3.8971,0;-2.5,-3.4641,0;-.25,1.299,0;.6651,-2.8481,0;

Duplicates ChEBI178674_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178674_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178674_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178674_s0_p0.sdf

Formula	C₁₁H₂₁N₃O₄
MW	259.3
InChIKey	GSRPWCGECLOSNH-OENXLSQZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	38
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-3.48
logP	0.9862
PSA	135.51
MR	65.3793
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-193.75959
PM7_Total_Energy_ev	-3375.7939
PM7_Electronic_Energy_ev	-23381.28182
PM7_Dipole_Debye	4.42801
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.86
PM7_LUMO_Energy_ev	-0.034
PM7_COSMO_Area_square_ang	282.16
PM7_COSMO_Volue_cubic_ang	330.37
PM7_Electron_Affinity_ev	0.034
PM7_Ionization_Energy_ev	9.86
PM7_Energy_Gap_ev	9.826
PM7_Global_Hardness_ev	4.913
PM7_Global_Softness_ev	0.2035416242621616
PM7_Chemical_Potential_ev	-4.947
PM7_Electronigativity_ev	4.947
PM7_Back_Donation_Energy_ev	-1.22825
PM7_Electrophilicity_ev	2.4906176470588237
OPENEYE_Name	(2~{R})-2-amino-5-[[(2~{S})-2-amino-4-methyl-pentanoyl]amino]-5-oxo-pentanoic acid
SMILES	C(=O)(CCC(C(=O)O)N)NC(=O)C(CC(C)C)N
Canonical_SMILES	N[C@H](C(=O)NC(=O)CC[C@H](C(=O)O)N)CC(C)C
InChI	1/C11H21N3O4/c1-6(2)5-8(13)10(16)14-9(15)4-3-7(12)11(17)18/h6-8H,3-5,12-13H2,1-2H3,(H,17,18)(H,14,15,16)/f/h14,17H
InChI_3D	1S/C11H21N3O4/c1-6(2)5-8(13)10(16)14-9(15)4-3-7(12)11(17)18/h6-8H,3-5,12-13H2,1-2H3,(H,17,18)(H,14,15,16)/t7-,8+/m1/s1
AuxInfo	1/1/N:4,5,7,6,8,11,10,9,1,2,3,13,12,14,15,16,17,18/E:(1,2)(17,18)/F:4,5,7,6,8,11,10,9,1,2,3,13,12,14,15,16,18,17/E:(1,2)/rA:39cCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;;s2s8;s3s7;s4s5s8;s9;s10;s1s2;d1;d2;d3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s12;s13;s13;s14;s18;/rC:;-1.5,.866,0;-.634,-3.0981,0;-3.866,2.9641,0;-3.5,4.3301,0;-.5,-.866,0;-1,-1.7321,0;-2.5,2.5981,0;-2,1.7321,0;-1.5,-2.5981,0;-3,3.4641,0;-2.866,1.2321,0;-2,-3.4641,0;-.5,.866,0;1,0,0;-2,0,0;-.634,-4.0981,0;.2321,-2.5981,0;-4.116,3.3971,0;-3.616,2.5311,0;-4.299,2.7141,0;-3.933,4.0801,0;-3.75,4.7631,0;-3.067,4.5801,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-2.933,2.3481,0;-2.067,2.8481,0;-1.567,1.9821,0;-1.933,-2.3481,0;-2.567,3.7141,0;-3.299,1.4821,0;-2.866,.7321,0;-1.75,-3.8971,0;-2.5,-3.4641,0;-.25,1.299,0;.6651,-2.8481,0;
Duplicates	ChEBI178674_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178674_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178674_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178674_s0_p0.sdf