CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17560_s0_p0 (6469)

Formula C₆H₉NO₄

MW 159.14

InChIKey FIOHTMQGSFVHEZ-ZFUJNQPUNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 22

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -4.65

logP -0.0869

PSA 86.63

MR 37.3013

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.05765

PM7_Total_Energy_ev -2226.99578

PM7_Electronic_Energy_ev -10518.85283

PM7_Dipole_Debye 3.12494

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.34

PM7_LUMO_Energy_ev 9.872

PM7_COSMO_Area_square_ang 184.86

PM7_COSMO_Volue_cubic_ang 190.52

PM7_Electron_Affinity_ev -9.872

PM7_Ionization_Energy_ev 1.34

PM7_Energy_Gap_ev 11.212

PM7_Global_Hardness_ev 5.606

PM7_Global_Softness_ev 0.17838030681412773

PM7_Chemical_Potential_ev 4.266

PM7_Electronigativity_ev -4.266

PM7_Back_Donation_Energy_ev -1.4015

PM7_Electrophilicity_ev 1.623149839457724

OPENEYE_Name (2~{R})-2-[[(1~{R})-1-carboxylatoethyl]amino]propanoate

SMILES C(=O)(C(C)NC(C(=O)[O-])C)[O-]

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

InChI 1/C6H11NO4/c1-3(5(8)9)7-4(2)6(10)11/h3-4,7H,1-2H3,(H,8,9)(H,10,11)/p-2/fC6H9NO4/q-2

InChI_3D 1S/C6H11NO4/c1-3(5(8)9)7-4(2)6(10)11/h3-4,7H,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m1/s1

AuxInfo 1/1/N:3,4,5,6,1,2,7,8,10,9,11/E:(1,2)(3,4)(5,6)(8,9,10,11)/gE:(1,2)/F:m/E:m/rA:20cCCCCCCNO-O-OOHHHHHHHHH/rB:;;;s1s3;s2s4;s5s6;s1;s2;d1;d2;s3;s3;s3;s4;s4;s4;s5;s6;s7;/rC:;1.366,-2.366,0;-1.366,-.366,0;.366,-3.366,0;-.5,-.866,0;.366,-2.366,0;.366,-1.366,0;-.5,.866,0;1.866,-1.5,0;1,0,0;1.866,-3.2321,0;-1.116,.067,0;-1.616,-.799,0;-1.799,-.116,0;.866,-3.366,0;-.134,-3.366,0;.366,-3.866,0;-.75,-1.299,0;-.134,-2.366,0;.799,-1.116,0;

Duplicates ChEBI17560_s0_p0;ChEBI37031_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17560_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17560_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17560_s0_p0.sdf

Formula	C₆H₉NO₄
MW	159.14
InChIKey	FIOHTMQGSFVHEZ-ZFUJNQPUNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	22
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-4.65
logP	-0.0869
PSA	86.63
MR	37.3013
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.05765
PM7_Total_Energy_ev	-2226.99578
PM7_Electronic_Energy_ev	-10518.85283
PM7_Dipole_Debye	3.12494
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.34
PM7_LUMO_Energy_ev	9.872
PM7_COSMO_Area_square_ang	184.86
PM7_COSMO_Volue_cubic_ang	190.52
PM7_Electron_Affinity_ev	-9.872
PM7_Ionization_Energy_ev	1.34
PM7_Energy_Gap_ev	11.212
PM7_Global_Hardness_ev	5.606
PM7_Global_Softness_ev	0.17838030681412773
PM7_Chemical_Potential_ev	4.266
PM7_Electronigativity_ev	-4.266
PM7_Back_Donation_Energy_ev	-1.4015
PM7_Electrophilicity_ev	1.623149839457724
OPENEYE_Name	(2~{R})-2-[[(1~{R})-1-carboxylatoethyl]amino]propanoate
SMILES	C(=O)(C(C)NC(C(=O)[O-])C)[O-]
Canonical_SMILES	C[C@H](C(=O)O)N[C@@H](C(=O)O)C
InChI	1/C6H11NO4/c1-3(5(8)9)7-4(2)6(10)11/h3-4,7H,1-2H3,(H,8,9)(H,10,11)/p-2/fC6H9NO4/q-2
InChI_3D	1S/C6H11NO4/c1-3(5(8)9)7-4(2)6(10)11/h3-4,7H,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m1/s1
AuxInfo	1/1/N:3,4,5,6,1,2,7,8,10,9,11/E:(1,2)(3,4)(5,6)(8,9,10,11)/gE:(1,2)/F:m/E:m/rA:20cCCCCCCNO-O-OOHHHHHHHHH/rB:;;;s1s3;s2s4;s5s6;s1;s2;d1;d2;s3;s3;s3;s4;s4;s4;s5;s6;s7;/rC:;1.366,-2.366,0;-1.366,-.366,0;.366,-3.366,0;-.5,-.866,0;.366,-2.366,0;.366,-1.366,0;-.5,.866,0;1.866,-1.5,0;1,0,0;1.866,-3.2321,0;-1.116,.067,0;-1.616,-.799,0;-1.799,-.116,0;.866,-3.366,0;-.134,-3.366,0;.366,-3.866,0;-.75,-1.299,0;-.134,-2.366,0;.799,-1.116,0;
Duplicates	ChEBI17560_s0_p0;ChEBI37031_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17560_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17560_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17560_s0_p0.sdf