CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180592 (96394)

Formula C₄H₈N₂O₃

MW 132.12

InChIKey HDVVKVPLJFERLU-WQDBGGICNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 5

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 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.13

logP -0.6943

PSA 92.42

MR 28.8019

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.60062

PM7_Total_Energy_ev -1858.0528

PM7_Electronic_Energy_ev -8109.19876

PM7_Dipole_Debye 3.45689

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.021

PM7_LUMO_Energy_ev 0.835

PM7_COSMO_Area_square_ang 158.26

PM7_COSMO_Volue_cubic_ang 154.05

PM7_Electron_Affinity_ev -0.835

PM7_Ionization_Energy_ev 10.021

PM7_Energy_Gap_ev 10.856

PM7_Global_Hardness_ev 5.428

PM7_Global_Softness_ev 0.18422991893883567

PM7_Chemical_Potential_ev -4.593

PM7_Electronigativity_ev 4.593

PM7_Back_Donation_Energy_ev -1.357

PM7_Electrophilicity_ev 1.943224852616065

OPENEYE_Name (2~{S})-2-formamido-3-hydroxy-propanamide

SMILES C(=O)NC(C(=O)N)CO

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

InChI 1/C4H8N2O3/c5-4(9)3(1-7)6-2-8/h2-3,7H,1H2,(H2,5,9)(H,6,8)/f/h6H,5H2

InChI_3D 1S/C4H8N2O3/c5-4(9)3(1-7)6-2-8/h2-3,7H,1H2,(H2,5,9)(H,6,8)/t3-/m0/s1

AuxInfo 1/1/N:3,1,4,2,5,6,9,7,8/F:m/rA:17cCCCCNNOOOHHHHHHHH/rB:;;s2s3;s2;s1s4;d1;d2;s3;s1;s3;s3;s4;s5;s5;s6;s9;/rC:;-2.5,-.866,0;-1.5,-1.866,0;-1.5,-.866,0;-3,0,0;-.5,-.866,0;1,0,0;-3,-1.7321,0;-1.5,-2.866,0;-.25,.433,0;-2,-1.866,0;-1,-1.866,0;-1.5,-.366,0;-2.75,.433,0;-3.5,0,0;-.25,-1.299,0;-1.933,-3.116,0;

Duplicates ChEBI180592

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180592.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180592.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180592.sdf

Formula	C₄H₈N₂O₃
MW	132.12
InChIKey	HDVVKVPLJFERLU-WQDBGGICNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	5
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	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.13
logP	-0.6943
PSA	92.42
MR	28.8019
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.60062
PM7_Total_Energy_ev	-1858.0528
PM7_Electronic_Energy_ev	-8109.19876
PM7_Dipole_Debye	3.45689
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.021
PM7_LUMO_Energy_ev	0.835
PM7_COSMO_Area_square_ang	158.26
PM7_COSMO_Volue_cubic_ang	154.05
PM7_Electron_Affinity_ev	-0.835
PM7_Ionization_Energy_ev	10.021
PM7_Energy_Gap_ev	10.856
PM7_Global_Hardness_ev	5.428
PM7_Global_Softness_ev	0.18422991893883567
PM7_Chemical_Potential_ev	-4.593
PM7_Electronigativity_ev	4.593
PM7_Back_Donation_Energy_ev	-1.357
PM7_Electrophilicity_ev	1.943224852616065
OPENEYE_Name	(2~{S})-2-formamido-3-hydroxy-propanamide
SMILES	C(=O)NC(C(=O)N)CO
Canonical_SMILES	O=CN[C@H](C(=O)N)CO
InChI	1/C4H8N2O3/c5-4(9)3(1-7)6-2-8/h2-3,7H,1H2,(H2,5,9)(H,6,8)/f/h6H,5H2
InChI_3D	1S/C4H8N2O3/c5-4(9)3(1-7)6-2-8/h2-3,7H,1H2,(H2,5,9)(H,6,8)/t3-/m0/s1
AuxInfo	1/1/N:3,1,4,2,5,6,9,7,8/F:m/rA:17cCCCCNNOOOHHHHHHHH/rB:;;s2s3;s2;s1s4;d1;d2;s3;s1;s3;s3;s4;s5;s5;s6;s9;/rC:;-2.5,-.866,0;-1.5,-1.866,0;-1.5,-.866,0;-3,0,0;-.5,-.866,0;1,0,0;-3,-1.7321,0;-1.5,-2.866,0;-.25,.433,0;-2,-1.866,0;-1,-1.866,0;-1.5,-.366,0;-2.75,.433,0;-3.5,0,0;-.25,-1.299,0;-1.933,-3.116,0;
Duplicates	ChEBI180592
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180592.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180592.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180592.sdf