CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191234_p0 (105077)

Formula C₉H₁₈N₂O₃

MW 202.25

InChIKey VVOPSEUXHSUTJS-QMLCPYSLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.25

logP 1.3215

PSA 95.41

MR 52.3148

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.39235

PM7_Total_Energy_ev -2608.32478

PM7_Electronic_Energy_ev -15909.93269

PM7_Dipole_Debye 3.31331

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.122

PM7_LUMO_Energy_ev 0.736

PM7_COSMO_Area_square_ang 243.42

PM7_COSMO_Volue_cubic_ang 265.78

PM7_Electron_Affinity_ev -0.736

PM7_Ionization_Energy_ev 10.122

PM7_Energy_Gap_ev 10.858

PM7_Global_Hardness_ev 5.429

PM7_Global_Softness_ev 0.1841959845275373

PM7_Chemical_Potential_ev -4.693

PM7_Electronigativity_ev 4.693

PM7_Back_Donation_Energy_ev -1.35725

PM7_Electrophilicity_ev 2.0283891140173145

OPENEYE_Name ~{tert}-butyl (2~{S})-2,5-diamino-5-oxo-pentanoate

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

Canonical_SMILES N[C@H](C(=O)OC(C)(C)C)CCC(=O)N

InChI 1/C9H18N2O3/c1-9(2,3)14-8(13)6(10)4-5-7(11)12/h6H,4-5,10H2,1-3H3,(H2,11,12)/f/h11H2

InChI_3D 1S/C9H18N2O3/c1-9(2,3)14-8(13)6(10)4-5-7(11)12/h6H,4-5,10H2,1-3H3,(H2,11,12)/t6-/m0/s1

AuxInfo 1/1/N:3,4,5,7,6,8,1,2,9,11,10,12,13,14/E:(1,2,3)/F:m/E:m/rA:32cCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s2s7;s3s4s5;s1;s8;d1;d2;s2s9;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s10;s10;s11;s11;/rC:;-2.366,-2.0981,0;-4.0981,-.0981,0;-2.7321,.2679,0;-3.7321,-1.4641,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-3.2321,-.5981,0;-.5,.866,0;-.634,-3.0981,0;1,0,0;-3.2321,-2.5981,0;-2.366,-1.0981,0;-4.3481,-.5311,0;-3.8481,.3349,0;-4.5311,.1519,0;-3.1651,.5179,0;-2.299,.0179,0;-2.4821,.701,0;-3.299,-1.7141,0;-3.9821,-1.8971,0;-4.1651,-1.2141,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.75,-3.0311,0;-.25,1.299,0;-1,.866,0;-.634,-3.5981,0;-.201,-2.8481,0;

Duplicates ChEBI191234_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191234_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191234_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191234_p0.sdf

Formula	C₉H₁₈N₂O₃
MW	202.25
InChIKey	VVOPSEUXHSUTJS-QMLCPYSLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.25
logP	1.3215
PSA	95.41
MR	52.3148
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.39235
PM7_Total_Energy_ev	-2608.32478
PM7_Electronic_Energy_ev	-15909.93269
PM7_Dipole_Debye	3.31331
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.122
PM7_LUMO_Energy_ev	0.736
PM7_COSMO_Area_square_ang	243.42
PM7_COSMO_Volue_cubic_ang	265.78
PM7_Electron_Affinity_ev	-0.736
PM7_Ionization_Energy_ev	10.122
PM7_Energy_Gap_ev	10.858
PM7_Global_Hardness_ev	5.429
PM7_Global_Softness_ev	0.1841959845275373
PM7_Chemical_Potential_ev	-4.693
PM7_Electronigativity_ev	4.693
PM7_Back_Donation_Energy_ev	-1.35725
PM7_Electrophilicity_ev	2.0283891140173145
OPENEYE_Name	~{tert}-butyl (2~{S})-2,5-diamino-5-oxo-pentanoate
SMILES	C(=O)(CCC(C(=O)OC(C)(C)C)N)N
Canonical_SMILES	N[C@H](C(=O)OC(C)(C)C)CCC(=O)N
InChI	1/C9H18N2O3/c1-9(2,3)14-8(13)6(10)4-5-7(11)12/h6H,4-5,10H2,1-3H3,(H2,11,12)/f/h11H2
InChI_3D	1S/C9H18N2O3/c1-9(2,3)14-8(13)6(10)4-5-7(11)12/h6H,4-5,10H2,1-3H3,(H2,11,12)/t6-/m0/s1
AuxInfo	1/1/N:3,4,5,7,6,8,1,2,9,11,10,12,13,14/E:(1,2,3)/F:m/E:m/rA:32cCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s2s7;s3s4s5;s1;s8;d1;d2;s2s9;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s10;s10;s11;s11;/rC:;-2.366,-2.0981,0;-4.0981,-.0981,0;-2.7321,.2679,0;-3.7321,-1.4641,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-3.2321,-.5981,0;-.5,.866,0;-.634,-3.0981,0;1,0,0;-3.2321,-2.5981,0;-2.366,-1.0981,0;-4.3481,-.5311,0;-3.8481,.3349,0;-4.5311,.1519,0;-3.1651,.5179,0;-2.299,.0179,0;-2.4821,.701,0;-3.299,-1.7141,0;-3.9821,-1.8971,0;-4.1651,-1.2141,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.75,-3.0311,0;-.25,1.299,0;-1,.866,0;-.634,-3.5981,0;-.201,-2.8481,0;
Duplicates	ChEBI191234_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191234_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191234_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191234_p0.sdf