CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50398 (14393)

Formula C₄H₇NO₃

MW 117.1

InChIKey JDVPQXZIJDEHAN-PTAWIYCUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.97

logP 0.0368

PSA 80.39

MR 26.0212

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.32565

PM7_Total_Energy_ev -1659.08553

PM7_Electronic_Energy_ev -6510.90815

PM7_Dipole_Debye 2.55081

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.632

PM7_LUMO_Energy_ev 0.608

PM7_COSMO_Area_square_ang 147.64

PM7_COSMO_Volue_cubic_ang 136.49

PM7_Electron_Affinity_ev -0.608

PM7_Ionization_Energy_ev 10.632

PM7_Energy_Gap_ev 11.24

PM7_Global_Hardness_ev 5.62

PM7_Global_Softness_ev 0.17793594306049823

PM7_Chemical_Potential_ev -5.012

PM7_Electronigativity_ev 5.012

PM7_Back_Donation_Energy_ev -1.405

PM7_Electrophilicity_ev 2.234888256227758

OPENEYE_Name 4-amino-4-oxo-butanoic acid

SMILES C(=O)(CCC(=O)O)N

Canonical_SMILES NC(=O)CCC(=O)O

InChI 1/C4H7NO3/c5-3(6)1-2-4(7)8/h1-2H2,(H2,5,6)(H,7,8)/f/h7H,5H2

InChI_3D 1S/C4H7NO3/c5-3(6)1-2-4(7)8/h1-2H2,(H2,5,6)(H,7,8)

AuxInfo 1/1/N:3,4,1,2,5,6,7,8/E:(7,8)/F:3,4,1,2,5,6,8,7/rA:15nCCCCNOOOHHHHHHH/rB:;s1;s2s3;s1;d1;d2;s2;s3;s3;s4;s4;s5;s5;s8;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;1,0,0;-2.5,-2.5981,0;-1,-3.4641,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.25,1.299,0;-1,.866,0;-1.25,-3.8971,0;

Duplicates ChEBI50398

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50398.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50398.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50398.sdf

Formula	C₄H₇NO₃
MW	117.1
InChIKey	JDVPQXZIJDEHAN-PTAWIYCUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.97
logP	0.0368
PSA	80.39
MR	26.0212
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.32565
PM7_Total_Energy_ev	-1659.08553
PM7_Electronic_Energy_ev	-6510.90815
PM7_Dipole_Debye	2.55081
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.632
PM7_LUMO_Energy_ev	0.608
PM7_COSMO_Area_square_ang	147.64
PM7_COSMO_Volue_cubic_ang	136.49
PM7_Electron_Affinity_ev	-0.608
PM7_Ionization_Energy_ev	10.632
PM7_Energy_Gap_ev	11.24
PM7_Global_Hardness_ev	5.62
PM7_Global_Softness_ev	0.17793594306049823
PM7_Chemical_Potential_ev	-5.012
PM7_Electronigativity_ev	5.012
PM7_Back_Donation_Energy_ev	-1.405
PM7_Electrophilicity_ev	2.234888256227758
OPENEYE_Name	4-amino-4-oxo-butanoic acid
SMILES	C(=O)(CCC(=O)O)N
Canonical_SMILES	NC(=O)CCC(=O)O
InChI	1/C4H7NO3/c5-3(6)1-2-4(7)8/h1-2H2,(H2,5,6)(H,7,8)/f/h7H,5H2
InChI_3D	1S/C4H7NO3/c5-3(6)1-2-4(7)8/h1-2H2,(H2,5,6)(H,7,8)
AuxInfo	1/1/N:3,4,1,2,5,6,7,8/E:(7,8)/F:3,4,1,2,5,6,8,7/rA:15nCCCCNOOOHHHHHHH/rB:;s1;s2s3;s1;d1;d2;s2;s3;s3;s4;s4;s5;s5;s8;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;1,0,0;-2.5,-2.5981,0;-1,-3.4641,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.25,1.299,0;-1,.866,0;-1.25,-3.8971,0;
Duplicates	ChEBI50398
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50398.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50398.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50398.sdf