CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28515_t1 (8259)

Formula C₄H₇NO₂

MW 101.1

InChIKey BIUIEMOYCZHHND-GLFQYTTQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.27

logP 0.6338

PSA 63.32

MR 25.3472

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.59679

PM7_Total_Energy_ev -1363.26914

PM7_Electronic_Energy_ev -5273.9452

PM7_Dipole_Debye 4.27915

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.908

PM7_LUMO_Energy_ev 0.205

PM7_COSMO_Area_square_ang 136.14

PM7_COSMO_Volue_cubic_ang 122.81

PM7_Electron_Affinity_ev -0.205

PM7_Ionization_Energy_ev 9.908

PM7_Energy_Gap_ev 10.113

PM7_Global_Hardness_ev 5.0565

PM7_Global_Softness_ev 0.19776525264511025

PM7_Chemical_Potential_ev -4.8515

PM7_Electronigativity_ev 4.8515

PM7_Back_Donation_Energy_ev -1.264125

PM7_Electrophilicity_ev 2.3274055423712054

OPENEYE_Name (~{Z})-3-hydroxybut-2-enamide

SMILES C(=CC(=O)N)(C)O

Canonical_SMILES C/C(=C/C(=O)N)/O

InChI 1/C4H7NO2/c1-3(6)2-4(5)7/h2,6H,1H3,(H2,5,7)/f/h5H2

InChI_3D 1S/C4H7NO2/c1-3(6)2-4(5)7/h2,6H,1H3,(H2,5,7)/b3-2-

AuxInfo 1/1/N:3,4,1,2,5,6,7/F:m/rA:14nCCCCNOOHHHHHHH/rB:;s1;w1s2;s2;s1;d2;s3;s3;s3;s4;s5;s5;s6;/rC:;1.5,-.866,0;-.5,-.866,0;1,0,0;2.5,-.866,0;-.5,.866,0;1,-1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;1.25,.433,0;2.75,-.433,0;2.75,-1.299,0;-.25,1.299,0;

Duplicates ChEBI28515_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28515_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28515_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28515_t1.sdf

Formula	C₄H₇NO₂
MW	101.1
InChIKey	BIUIEMOYCZHHND-GLFQYTTQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.27
logP	0.6338
PSA	63.32
MR	25.3472
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.59679
PM7_Total_Energy_ev	-1363.26914
PM7_Electronic_Energy_ev	-5273.9452
PM7_Dipole_Debye	4.27915
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.908
PM7_LUMO_Energy_ev	0.205
PM7_COSMO_Area_square_ang	136.14
PM7_COSMO_Volue_cubic_ang	122.81
PM7_Electron_Affinity_ev	-0.205
PM7_Ionization_Energy_ev	9.908
PM7_Energy_Gap_ev	10.113
PM7_Global_Hardness_ev	5.0565
PM7_Global_Softness_ev	0.19776525264511025
PM7_Chemical_Potential_ev	-4.8515
PM7_Electronigativity_ev	4.8515
PM7_Back_Donation_Energy_ev	-1.264125
PM7_Electrophilicity_ev	2.3274055423712054
OPENEYE_Name	(~{Z})-3-hydroxybut-2-enamide
SMILES	C(=CC(=O)N)(C)O
Canonical_SMILES	C/C(=C/C(=O)N)/O
InChI	1/C4H7NO2/c1-3(6)2-4(5)7/h2,6H,1H3,(H2,5,7)/f/h5H2
InChI_3D	1S/C4H7NO2/c1-3(6)2-4(5)7/h2,6H,1H3,(H2,5,7)/b3-2-
AuxInfo	1/1/N:3,4,1,2,5,6,7/F:m/rA:14nCCCCNOOHHHHHHH/rB:;s1;w1s2;s2;s1;d2;s3;s3;s3;s4;s5;s5;s6;/rC:;1.5,-.866,0;-.5,-.866,0;1,0,0;2.5,-.866,0;-.5,.866,0;1,-1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;1.25,.433,0;2.75,-.433,0;2.75,-1.299,0;-.25,1.299,0;
Duplicates	ChEBI28515_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28515_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28515_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28515_t1.sdf