CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178676_s0_p0 (94790)

Formula C₁₁H₂₁N₃O₄

MW 259.3

InChIKey PFUZINYUQIJPNG-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 3

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 -188.4247

PM7_Total_Energy_ev -3375.72485

PM7_Electronic_Energy_ev -21963.53155

PM7_Dipole_Debye 2.13502

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.877

PM7_LUMO_Energy_ev -0.022

PM7_COSMO_Area_square_ang 301.3

PM7_COSMO_Volue_cubic_ang 327.98

PM7_Electron_Affinity_ev 0.022

PM7_Ionization_Energy_ev 9.877

PM7_Energy_Gap_ev 9.855

PM7_Global_Hardness_ev 4.9275

PM7_Global_Softness_ev 0.20294266869609334

PM7_Chemical_Potential_ev -4.9495

PM7_Electronigativity_ev 4.9495

PM7_Back_Donation_Energy_ev -1.231875

PM7_Electrophilicity_ev 2.4857991121258243

OPENEYE_Name (2~{R})-2-amino-5-[[(2~{S},3~{R})-2-amino-3-methyl-pentanoyl]amino]-5-oxo-pentanoic acid

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

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

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

InChI_3D 1S/C11H21N3O4/c1-3-6(2)9(13)10(16)14-8(15)5-4-7(12)11(17)18/h6-7,9H,3-5,12-13H2,1-2H3,(H,17,18)(H,14,15,16)/t6-,7-,9+/m1/s1

AuxInfo 1/1/N:4,5,7,8,6,11,10,1,9,2,3,13,12,14,15,16,17,18/E:(17,18)/F:4,5,7,8,6,11,10,1,9,2,3,13,12,14,15,16,18,17/rA:39cCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s4;s6;s2;s3s8;s5s7s9;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:;0,1.7321,0;-.634,-3.0981,0;4,1.732,0;2,.732,0;-.5,-.866,0;3,1.732,0;-1,-1.7321,0;1,1.7321,0;-1.5,-2.5981,0;2,1.732,0;1,2.7321,0;-2,-3.4641,0;-.5,.866,0;1,0,0;-.5,2.5981,0;-.634,-4.0981,0;.2321,-2.5981,0;4,2.232,0;4,1.232,0;4.5,1.732,0;1.5,.7321,0;2.5,.732,0;2,.232,0;-.067,-1.116,0;-.933,-.616,0;3,1.232,0;3,2.232,0;-.567,-1.9821,0;-1.433,-1.4821,0;1,1.2321,0;-1.933,-2.3481,0;2,2.232,0;.567,2.9821,0;1.433,2.9821,0;-1.75,-3.8971,0;-2.5,-3.4641,0;-1,.866,0;.6651,-2.8481,0;

Duplicates ChEBI178676_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178676_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178676_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178676_s0_p0.sdf

Formula	C₁₁H₂₁N₃O₄
MW	259.3
InChIKey	PFUZINYUQIJPNG-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	3
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	-188.4247
PM7_Total_Energy_ev	-3375.72485
PM7_Electronic_Energy_ev	-21963.53155
PM7_Dipole_Debye	2.13502
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.877
PM7_LUMO_Energy_ev	-0.022
PM7_COSMO_Area_square_ang	301.3
PM7_COSMO_Volue_cubic_ang	327.98
PM7_Electron_Affinity_ev	0.022
PM7_Ionization_Energy_ev	9.877
PM7_Energy_Gap_ev	9.855
PM7_Global_Hardness_ev	4.9275
PM7_Global_Softness_ev	0.20294266869609334
PM7_Chemical_Potential_ev	-4.9495
PM7_Electronigativity_ev	4.9495
PM7_Back_Donation_Energy_ev	-1.231875
PM7_Electrophilicity_ev	2.4857991121258243
OPENEYE_Name	(2~{R})-2-amino-5-[[(2~{S},3~{R})-2-amino-3-methyl-pentanoyl]amino]-5-oxo-pentanoic acid
SMILES	C(=O)(CCC(C(=O)O)N)NC(=O)C(C(C)CC)N
Canonical_SMILES	CC[C@H]([C@@H](C(=O)NC(=O)CC[C@H](C(=O)O)N)N)C
InChI	1/C11H21N3O4/c1-3-6(2)9(13)10(16)14-8(15)5-4-7(12)11(17)18/h6-7,9H,3-5,12-13H2,1-2H3,(H,17,18)(H,14,15,16)/f/h14,17H
InChI_3D	1S/C11H21N3O4/c1-3-6(2)9(13)10(16)14-8(15)5-4-7(12)11(17)18/h6-7,9H,3-5,12-13H2,1-2H3,(H,17,18)(H,14,15,16)/t6-,7-,9+/m1/s1
AuxInfo	1/1/N:4,5,7,8,6,11,10,1,9,2,3,13,12,14,15,16,17,18/E:(17,18)/F:4,5,7,8,6,11,10,1,9,2,3,13,12,14,15,16,18,17/rA:39cCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s4;s6;s2;s3s8;s5s7s9;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:;0,1.7321,0;-.634,-3.0981,0;4,1.732,0;2,.732,0;-.5,-.866,0;3,1.732,0;-1,-1.7321,0;1,1.7321,0;-1.5,-2.5981,0;2,1.732,0;1,2.7321,0;-2,-3.4641,0;-.5,.866,0;1,0,0;-.5,2.5981,0;-.634,-4.0981,0;.2321,-2.5981,0;4,2.232,0;4,1.232,0;4.5,1.732,0;1.5,.7321,0;2.5,.732,0;2,.232,0;-.067,-1.116,0;-.933,-.616,0;3,1.232,0;3,2.232,0;-.567,-1.9821,0;-1.433,-1.4821,0;1,1.2321,0;-1.933,-2.3481,0;2,2.232,0;.567,2.9821,0;1.433,2.9821,0;-1.75,-3.8971,0;-2.5,-3.4641,0;-1,.866,0;.6651,-2.8481,0;
Duplicates	ChEBI178676_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178676_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178676_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178676_s0_p0.sdf