CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI44673_p0 (13417)

Formula C₇H₁₄N₂O₃

MW 174.2

InChIKey SRXKAYJJGAAOBP-FLKJISBTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.67

logP 0.4058

PSA 92.42

MR 43.2439

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.58303

PM7_Total_Energy_ev -2308.22881

PM7_Electronic_Energy_ev -12216.0229

PM7_Dipole_Debye 4.76498

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.85

PM7_LUMO_Energy_ev 0.4

PM7_COSMO_Area_square_ang 213.61

PM7_COSMO_Volue_cubic_ang 222.26

PM7_Electron_Affinity_ev -0.4

PM7_Ionization_Energy_ev 9.85

PM7_Energy_Gap_ev 10.25

PM7_Global_Hardness_ev 5.125

PM7_Global_Softness_ev 0.1951219512195122

PM7_Chemical_Potential_ev -4.725

PM7_Electronigativity_ev 4.725

PM7_Back_Donation_Energy_ev -1.28125

PM7_Electrophilicity_ev 2.178109756097561

OPENEYE_Name (2~{S})-5-acetamido-2-amino-pentanoic acid

SMILES C(=O)(C)NCCCC(C(=O)O)N

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

InChI 1/C7H14N2O3/c1-5(10)9-4-2-3-6(8)7(11)12/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/f/h9,11H

InChI_3D 1S/C7H14N2O3/c1-5(10)9-4-2-3-6(8)7(11)12/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1

AuxInfo 1/1/N:3,4,5,6,1,7,2,8,9,10,11,12/E:(11,12)/F:3,4,5,6,1,7,2,8,9,10,12,11/rA:26cCCCCCCCNNOOOHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s2s5;s7;s1s6;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s12;/rC:;.634,4.8301,0;-.5,-.866,0;.5,2.5981,0;1,3.4641,0;0,1.7321,0;1.5,4.3301,0;2,5.1962,0;-.5,.866,0;1,0,0;.634,5.8301,0;-.2321,4.3301,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;.933,2.3481,0;.067,2.8481,0;.567,3.7141,0;1.433,3.2141,0;.433,1.4821,0;-.433,1.9821,0;1.933,4.0801,0;1.75,5.6292,0;2.5,5.1962,0;-1,.866,0;-.6651,4.5801,0;

Duplicates ChEBI44673_p0;ChEBI133179_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44673_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44673_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44673_p0.sdf

Formula	C₇H₁₄N₂O₃
MW	174.2
InChIKey	SRXKAYJJGAAOBP-FLKJISBTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.67
logP	0.4058
PSA	92.42
MR	43.2439
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.58303
PM7_Total_Energy_ev	-2308.22881
PM7_Electronic_Energy_ev	-12216.0229
PM7_Dipole_Debye	4.76498
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.85
PM7_LUMO_Energy_ev	0.4
PM7_COSMO_Area_square_ang	213.61
PM7_COSMO_Volue_cubic_ang	222.26
PM7_Electron_Affinity_ev	-0.4
PM7_Ionization_Energy_ev	9.85
PM7_Energy_Gap_ev	10.25
PM7_Global_Hardness_ev	5.125
PM7_Global_Softness_ev	0.1951219512195122
PM7_Chemical_Potential_ev	-4.725
PM7_Electronigativity_ev	4.725
PM7_Back_Donation_Energy_ev	-1.28125
PM7_Electrophilicity_ev	2.178109756097561
OPENEYE_Name	(2~{S})-5-acetamido-2-amino-pentanoic acid
SMILES	C(=O)(C)NCCCC(C(=O)O)N
Canonical_SMILES	CC(=O)NCCC[C@@H](C(=O)O)N
InChI	1/C7H14N2O3/c1-5(10)9-4-2-3-6(8)7(11)12/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/f/h9,11H
InChI_3D	1S/C7H14N2O3/c1-5(10)9-4-2-3-6(8)7(11)12/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1
AuxInfo	1/1/N:3,4,5,6,1,7,2,8,9,10,11,12/E:(11,12)/F:3,4,5,6,1,7,2,8,9,10,12,11/rA:26cCCCCCCCNNOOOHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s2s5;s7;s1s6;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s12;/rC:;.634,4.8301,0;-.5,-.866,0;.5,2.5981,0;1,3.4641,0;0,1.7321,0;1.5,4.3301,0;2,5.1962,0;-.5,.866,0;1,0,0;.634,5.8301,0;-.2321,4.3301,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;.933,2.3481,0;.067,2.8481,0;.567,3.7141,0;1.433,3.2141,0;.433,1.4821,0;-.433,1.9821,0;1.933,4.0801,0;1.75,5.6292,0;2.5,5.1962,0;-1,.866,0;-.6651,4.5801,0;
Duplicates	ChEBI44673_p0;ChEBI133179_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44673_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44673_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44673_p0.sdf