CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178189_s0_p0 (94332)

Formula C₉H₁₇N₃O₅

MW 247.25

InChIKey BTVBLYICTTUOEJ-KSKJGAJJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 33

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -4.9

logP -0.6791

PSA 155.74

MR 56.9271

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -225.58812

PM7_Total_Energy_ev -3371.3106

PM7_Electronic_Energy_ev -20238.16264

PM7_Dipole_Debye 7.38791

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.34

PM7_LUMO_Energy_ev 0.013

PM7_COSMO_Area_square_ang 275.52

PM7_COSMO_Volue_cubic_ang 290.45

PM7_Electron_Affinity_ev -0.013

PM7_Ionization_Energy_ev 10.34

PM7_Energy_Gap_ev 10.353

PM7_Global_Hardness_ev 5.1765

PM7_Global_Softness_ev 0.1931807205640877

PM7_Chemical_Potential_ev -5.1635

PM7_Electronigativity_ev 5.1635

PM7_Back_Donation_Energy_ev -1.294125

PM7_Electrophilicity_ev 2.5752663237708875

OPENEYE_Name (2~{R})-2-amino-5-[[(2~{R},3~{R})-2-amino-3-hydroxy-butanoyl]amino]-5-oxo-pentanoic acid

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

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

InChI 1/C9H17N3O5/c1-4(13)7(11)8(15)12-6(14)3-2-5(10)9(16)17/h4-5,7,13H,2-3,10-11H2,1H3,(H,16,17)(H,12,14,15)/f/h12,16H

InChI_3D 1S/C9H17N3O5/c1-4(13)7(11)8(15)12-6(14)3-2-5(10)9(16)17/h4-5,7,13H,2-3,10-11H2,1H3,(H,16,17)(H,12,14,15)/t4-,5-,7-/m1/s1

AuxInfo 1/1/N:4,6,5,9,8,1,7,2,3,11,10,12,17,13,14,15,16/E:(16,17)/F:4,6,5,9,8,1,7,2,3,11,10,12,17,13,14,16,15/rA:34cCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s2;s3s6;s4s7;s7;s8;s1s2;d1;d2;d3;s3;s9;s4;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s10;s11;s11;s12;s16;s17;/rC:;-1.5,.866,0;-.634,-3.0981,0;-3,3.4641,0;-.5,-.866,0;-1,-1.7321,0;-2,1.7321,0;-1.5,-2.5981,0;-2.5,2.5981,0;-1.134,2.2321,0;-2,-3.4641,0;-.5,.866,0;1,0,0;-2,0,0;-.634,-4.0981,0;.2321,-2.5981,0;-3.366,2.0981,0;-2.567,3.7141,0;-3.433,3.2141,0;-3.25,3.8971,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-2.433,1.4821,0;-1.933,-2.3481,0;-2.067,2.8481,0;-.701,1.9821,0;-1.134,2.7321,0;-1.75,-3.8971,0;-2.5,-3.4641,0;-.25,1.299,0;.6651,-2.8481,0;-3.799,2.3481,0;

Duplicates ChEBI178189_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178189_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178189_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178189_s0_p0.sdf

Formula	C₉H₁₇N₃O₅
MW	247.25
InChIKey	BTVBLYICTTUOEJ-KSKJGAJJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	33
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-4.9
logP	-0.6791
PSA	155.74
MR	56.9271
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-225.58812
PM7_Total_Energy_ev	-3371.3106
PM7_Electronic_Energy_ev	-20238.16264
PM7_Dipole_Debye	7.38791
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.34
PM7_LUMO_Energy_ev	0.013
PM7_COSMO_Area_square_ang	275.52
PM7_COSMO_Volue_cubic_ang	290.45
PM7_Electron_Affinity_ev	-0.013
PM7_Ionization_Energy_ev	10.34
PM7_Energy_Gap_ev	10.353
PM7_Global_Hardness_ev	5.1765
PM7_Global_Softness_ev	0.1931807205640877
PM7_Chemical_Potential_ev	-5.1635
PM7_Electronigativity_ev	5.1635
PM7_Back_Donation_Energy_ev	-1.294125
PM7_Electrophilicity_ev	2.5752663237708875
OPENEYE_Name	(2~{R})-2-amino-5-[[(2~{R},3~{R})-2-amino-3-hydroxy-butanoyl]amino]-5-oxo-pentanoic acid
SMILES	C(=O)(CCC(C(=O)O)N)NC(=O)C(C(C)O)N
Canonical_SMILES	O=C(NC(=O)[C@@H]([C@H](O)C)N)CC[C@H](C(=O)O)N
InChI	1/C9H17N3O5/c1-4(13)7(11)8(15)12-6(14)3-2-5(10)9(16)17/h4-5,7,13H,2-3,10-11H2,1H3,(H,16,17)(H,12,14,15)/f/h12,16H
InChI_3D	1S/C9H17N3O5/c1-4(13)7(11)8(15)12-6(14)3-2-5(10)9(16)17/h4-5,7,13H,2-3,10-11H2,1H3,(H,16,17)(H,12,14,15)/t4-,5-,7-/m1/s1
AuxInfo	1/1/N:4,6,5,9,8,1,7,2,3,11,10,12,17,13,14,15,16/E:(16,17)/F:4,6,5,9,8,1,7,2,3,11,10,12,17,13,14,16,15/rA:34cCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s2;s3s6;s4s7;s7;s8;s1s2;d1;d2;d3;s3;s9;s4;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s10;s11;s11;s12;s16;s17;/rC:;-1.5,.866,0;-.634,-3.0981,0;-3,3.4641,0;-.5,-.866,0;-1,-1.7321,0;-2,1.7321,0;-1.5,-2.5981,0;-2.5,2.5981,0;-1.134,2.2321,0;-2,-3.4641,0;-.5,.866,0;1,0,0;-2,0,0;-.634,-4.0981,0;.2321,-2.5981,0;-3.366,2.0981,0;-2.567,3.7141,0;-3.433,3.2141,0;-3.25,3.8971,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-2.433,1.4821,0;-1.933,-2.3481,0;-2.067,2.8481,0;-.701,1.9821,0;-1.134,2.7321,0;-1.75,-3.8971,0;-2.5,-3.4641,0;-.25,1.299,0;.6651,-2.8481,0;-3.799,2.3481,0;
Duplicates	ChEBI178189_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178189_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178189_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178189_s0_p0.sdf