CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI21694 (7343)

Formula C₄H₇NO₄

MW 133.1

InChIKey NSMPFGWDOGVQDR-HJYFZBQUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.6

logP 0.1196

PSA 86.63

MR 28.0763

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -185.09693

PM7_Total_Energy_ev -1954.31264

PM7_Electronic_Energy_ev -7964.95987

PM7_Dipole_Debye 2.61957

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.488

PM7_LUMO_Energy_ev 0.489

PM7_COSMO_Area_square_ang 158.03

PM7_COSMO_Volue_cubic_ang 148.32

PM7_Electron_Affinity_ev -0.489

PM7_Ionization_Energy_ev 10.488

PM7_Energy_Gap_ev 10.977

PM7_Global_Hardness_ev 5.4885

PM7_Global_Softness_ev 0.1821991436640248

PM7_Chemical_Potential_ev -4.9995

PM7_Electronigativity_ev 4.9995

PM7_Back_Donation_Energy_ev -1.372125

PM7_Electrophilicity_ev 2.2770338207160425

OPENEYE_Name 3-(carboxyamino)propanoic acid

SMILES C(=O)(CCNC(=O)O)O

Canonical_SMILES OC(=O)CCNC(=O)O

InChI 1/C4H7NO4/c6-3(7)1-2-5-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)/f/h6,8H

InChI_3D 1S/C4H7NO4/c6-3(7)1-2-5-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)

AuxInfo 1/1/N:3,4,1,2,5,6,8,7,9/E:(6,7)(8,9)/F:3,4,1,2,5,8,6,9,7/rA:16nCCCCNOOOOHHHHHHH/rB:;s1;s3;s2s4;d1;d2;s1;s2;s3;s3;s4;s4;s5;s8;s9;/rC:;-2.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-3,-1.7321,0;-.5,.866,0;-3,-3.4641,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.25,-3.0311,0;-.25,1.299,0;-3.5,-3.4641,0;

Duplicates ChEBI21694

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021500-0000021749/ChEBI21694.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021500-0000021749/ChEBI21694.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021500-0000021749/ChEBI21694.sdf

Formula	C₄H₇NO₄
MW	133.1
InChIKey	NSMPFGWDOGVQDR-HJYFZBQUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.6
logP	0.1196
PSA	86.63
MR	28.0763
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-185.09693
PM7_Total_Energy_ev	-1954.31264
PM7_Electronic_Energy_ev	-7964.95987
PM7_Dipole_Debye	2.61957
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.488
PM7_LUMO_Energy_ev	0.489
PM7_COSMO_Area_square_ang	158.03
PM7_COSMO_Volue_cubic_ang	148.32
PM7_Electron_Affinity_ev	-0.489
PM7_Ionization_Energy_ev	10.488
PM7_Energy_Gap_ev	10.977
PM7_Global_Hardness_ev	5.4885
PM7_Global_Softness_ev	0.1821991436640248
PM7_Chemical_Potential_ev	-4.9995
PM7_Electronigativity_ev	4.9995
PM7_Back_Donation_Energy_ev	-1.372125
PM7_Electrophilicity_ev	2.2770338207160425
OPENEYE_Name	3-(carboxyamino)propanoic acid
SMILES	C(=O)(CCNC(=O)O)O
Canonical_SMILES	OC(=O)CCNC(=O)O
InChI	1/C4H7NO4/c6-3(7)1-2-5-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)/f/h6,8H
InChI_3D	1S/C4H7NO4/c6-3(7)1-2-5-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)
AuxInfo	1/1/N:3,4,1,2,5,6,8,7,9/E:(6,7)(8,9)/F:3,4,1,2,5,8,6,9,7/rA:16nCCCCNOOOOHHHHHHH/rB:;s1;s3;s2s4;d1;d2;s1;s2;s3;s3;s4;s4;s5;s8;s9;/rC:;-2.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-3,-1.7321,0;-.5,.866,0;-3,-3.4641,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.25,-3.0311,0;-.25,1.299,0;-3.5,-3.4641,0;
Duplicates	ChEBI21694
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021500-0000021749/ChEBI21694.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021500-0000021749/ChEBI21694.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021500-0000021749/ChEBI21694.sdf