CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192720 (106274)

Formula C₆H₁₁NO₃

MW 145.16

InChIKey INPGLFHHFHOGRM-AUDIXQRPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.59

logP 0.3766

PSA 66.4

MR 35.7295

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.19071

PM7_Total_Energy_ev -1958.76287

PM7_Electronic_Energy_ev -9289.06586

PM7_Dipole_Debye 2.06535

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.087

PM7_LUMO_Energy_ev 0.308

PM7_COSMO_Area_square_ang 184.03

PM7_COSMO_Volue_cubic_ang 181.28

PM7_Electron_Affinity_ev -0.308

PM7_Ionization_Energy_ev 10.087

PM7_Energy_Gap_ev 10.395

PM7_Global_Hardness_ev 5.1975

PM7_Global_Softness_ev 0.1924001924001924

PM7_Chemical_Potential_ev -4.8895

PM7_Electronigativity_ev 4.8895

PM7_Back_Donation_Energy_ev -1.299375

PM7_Electrophilicity_ev 2.299875925925926

OPENEYE_Name (2~{S})-2-(propanoylamino)propanoic acid

SMILES C(=O)(CC)NC(C(=O)O)C

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

InChI 1/C6H11NO3/c1-3-5(8)7-4(2)6(9)10/h4H,3H2,1-2H3,(H,7,8)(H,9,10)/f/h7,9H

InChI_3D 1S/C6H11NO3/c1-3-5(8)7-4(2)6(9)10/h4H,3H2,1-2H3,(H,7,8)(H,9,10)/t4-/m0/s1

AuxInfo 1/1/N:3,4,5,6,1,2,7,8,9,10/E:(9,10)/F:3,4,5,6,1,2,7,8,10,9/rA:21cCCCCCCNOOOHHHHHHHHHHH/rB:;;;s1s3;s2s4;s1s6;d1;d2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s7;s10;/rC:;-.866,2.2321,0;-1,-1.7321,0;.866,1.2321,0;-.5,-.866,0;0,1.7321,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-.866,3.2321,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;.616,.799,0;1.116,1.6651,0;1.299,.9821,0;-.933,-.616,0;-.067,-1.116,0;.25,2.1651,0;-1,.866,0;-1.299,3.4821,0;

Duplicates ChEBI192720

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192720.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192720.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192720.sdf

Formula	C₆H₁₁NO₃
MW	145.16
InChIKey	INPGLFHHFHOGRM-AUDIXQRPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.59
logP	0.3766
PSA	66.4
MR	35.7295
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.19071
PM7_Total_Energy_ev	-1958.76287
PM7_Electronic_Energy_ev	-9289.06586
PM7_Dipole_Debye	2.06535
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.087
PM7_LUMO_Energy_ev	0.308
PM7_COSMO_Area_square_ang	184.03
PM7_COSMO_Volue_cubic_ang	181.28
PM7_Electron_Affinity_ev	-0.308
PM7_Ionization_Energy_ev	10.087
PM7_Energy_Gap_ev	10.395
PM7_Global_Hardness_ev	5.1975
PM7_Global_Softness_ev	0.1924001924001924
PM7_Chemical_Potential_ev	-4.8895
PM7_Electronigativity_ev	4.8895
PM7_Back_Donation_Energy_ev	-1.299375
PM7_Electrophilicity_ev	2.299875925925926
OPENEYE_Name	(2~{S})-2-(propanoylamino)propanoic acid
SMILES	C(=O)(CC)NC(C(=O)O)C
Canonical_SMILES	C[C@@H](C(=O)O)NC(=O)CC
InChI	1/C6H11NO3/c1-3-5(8)7-4(2)6(9)10/h4H,3H2,1-2H3,(H,7,8)(H,9,10)/f/h7,9H
InChI_3D	1S/C6H11NO3/c1-3-5(8)7-4(2)6(9)10/h4H,3H2,1-2H3,(H,7,8)(H,9,10)/t4-/m0/s1
AuxInfo	1/1/N:3,4,5,6,1,2,7,8,9,10/E:(9,10)/F:3,4,5,6,1,2,7,8,10,9/rA:21cCCCCCCNOOOHHHHHHHHHHH/rB:;;;s1s3;s2s4;s1s6;d1;d2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s7;s10;/rC:;-.866,2.2321,0;-1,-1.7321,0;.866,1.2321,0;-.5,-.866,0;0,1.7321,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-.866,3.2321,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;.616,.799,0;1.116,1.6651,0;1.299,.9821,0;-.933,-.616,0;-.067,-1.116,0;.25,2.1651,0;-1,.866,0;-1.299,3.4821,0;
Duplicates	ChEBI192720
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192720.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192720.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192720.sdf