CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7351_p7 (3287)

Formula C₆H₁₂N₂O₃

MW 160.17

InChIKey YLZRFVZUZIJABA-ZKXRSSAFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.45

logP -1.4014

PSA 94.04

MR 39.6946

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.01342

PM7_Total_Energy_ev -2157.21443

PM7_Electronic_Energy_ev -10766.76341

PM7_Dipole_Debye 10.3628

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.467

PM7_LUMO_Energy_ev 0.499

PM7_COSMO_Area_square_ang 194.99

PM7_COSMO_Volue_cubic_ang 194.04

PM7_Electron_Affinity_ev -0.499

PM7_Ionization_Energy_ev 9.467

PM7_Energy_Gap_ev 9.966

PM7_Global_Hardness_ev 4.983

PM7_Global_Softness_ev 0.2006823198876179

PM7_Chemical_Potential_ev -4.484

PM7_Electronigativity_ev 4.484

PM7_Back_Donation_Energy_ev -1.24575

PM7_Electrophilicity_ev 2.0174850491671683

OPENEYE_Name (2~{S})-4-acetamido-2-azaniumyl-butanoate

SMILES C(=O)(C)NCCC(C(=O)[O-])[NH3+]

Canonical_SMILES CC(=O)NCC[C@@H](C(=O)O)[NH3+]

InChI 1/C6H12N2O3/c1-4(9)8-3-2-5(7)6(10)11/h5H,2-3,7H2,1H3,(H,8,9)(H,10,11)/f/h7-8H

InChI_3D 1S/C6H12N2O3/c1-4(9)8-3-2-5(7)6(10)11/h5H,2-3,7H2,1H3,(H,8,9)(H,10,11)/p+1/t5-/m0/s1

AuxInfo 1/1/N:3,4,5,1,6,2,7,8,9,10,11/E:(10,11)/F:m/E:m/rA:23cCCCCCCN+NOOO-HHHHHHHHHHHH/rB:;s1;;s4;s2s4;s6;s1s5;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s7;/rC:;-3.5,1.866,0;-.5,-.866,0;-2.5,.866,0;-1.5,.866,0;-3.5,.866,0;-4.5,.866,0;-.5,.866,0;1,0,0;-2.634,2.366,0;-4.366,2.366,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-2.5,1.366,0;-2.5,.366,0;-1.5,.366,0;-1.5,1.366,0;-3.5,.366,0;-4.5,.366,0;-4.5,1.366,0;-.25,1.299,0;-5,.866,0;

Duplicates ChEBI7351_p7;ChEBI58929;ChEBI188981_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7351_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7351_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7351_p7.sdf

Formula	C₆H₁₂N₂O₃
MW	160.17
InChIKey	YLZRFVZUZIJABA-ZKXRSSAFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.45
logP	-1.4014
PSA	94.04
MR	39.6946
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.01342
PM7_Total_Energy_ev	-2157.21443
PM7_Electronic_Energy_ev	-10766.76341
PM7_Dipole_Debye	10.3628
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.467
PM7_LUMO_Energy_ev	0.499
PM7_COSMO_Area_square_ang	194.99
PM7_COSMO_Volue_cubic_ang	194.04
PM7_Electron_Affinity_ev	-0.499
PM7_Ionization_Energy_ev	9.467
PM7_Energy_Gap_ev	9.966
PM7_Global_Hardness_ev	4.983
PM7_Global_Softness_ev	0.2006823198876179
PM7_Chemical_Potential_ev	-4.484
PM7_Electronigativity_ev	4.484
PM7_Back_Donation_Energy_ev	-1.24575
PM7_Electrophilicity_ev	2.0174850491671683
OPENEYE_Name	(2~{S})-4-acetamido-2-azaniumyl-butanoate
SMILES	C(=O)(C)NCCC(C(=O)[O-])[NH3+]
Canonical_SMILES	CC(=O)NCC[C@@H](C(=O)O)[NH3+]
InChI	1/C6H12N2O3/c1-4(9)8-3-2-5(7)6(10)11/h5H,2-3,7H2,1H3,(H,8,9)(H,10,11)/f/h7-8H
InChI_3D	1S/C6H12N2O3/c1-4(9)8-3-2-5(7)6(10)11/h5H,2-3,7H2,1H3,(H,8,9)(H,10,11)/p+1/t5-/m0/s1
AuxInfo	1/1/N:3,4,5,1,6,2,7,8,9,10,11/E:(10,11)/F:m/E:m/rA:23cCCCCCCN+NOOO-HHHHHHHHHHHH/rB:;s1;;s4;s2s4;s6;s1s5;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s7;/rC:;-3.5,1.866,0;-.5,-.866,0;-2.5,.866,0;-1.5,.866,0;-3.5,.866,0;-4.5,.866,0;-.5,.866,0;1,0,0;-2.634,2.366,0;-4.366,2.366,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-2.5,1.366,0;-2.5,.366,0;-1.5,.366,0;-1.5,1.366,0;-3.5,.366,0;-4.5,.366,0;-4.5,1.366,0;-.25,1.299,0;-5,.866,0;
Duplicates	ChEBI7351_p7;ChEBI58929;ChEBI188981_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7351_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7351_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7351_p7.sdf