CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182627_t1 (97658)

Formula C₅H₉NO₂

MW 115.13

InChIKey CDASTHKGLSHGJZ-BRMMOCHJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.26

logP 0.5851

PSA 49.33

MR 30.2485

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.41585

PM7_Total_Energy_ev -1512.95913

PM7_Electronic_Energy_ev -6449.89341

PM7_Dipole_Debye 4.18511

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.556

PM7_LUMO_Energy_ev 0.302

PM7_COSMO_Area_square_ang 156.55

PM7_COSMO_Volue_cubic_ang 144.8

PM7_Electron_Affinity_ev -0.302

PM7_Ionization_Energy_ev 9.556

PM7_Energy_Gap_ev 9.858

PM7_Global_Hardness_ev 4.929

PM7_Global_Softness_ev 0.2028809089064719

PM7_Chemical_Potential_ev -4.627

PM7_Electronigativity_ev 4.627

PM7_Back_Donation_Energy_ev -1.23225

PM7_Electrophilicity_ev 2.171751775207953

OPENEYE_Name (~{Z})-3-hydroxy-~{N}-methyl-but-2-enamide

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

Canonical_SMILES CNC(=O)/C=C(O)/C

InChI 1/C5H9NO2/c1-4(7)3-5(8)6-2/h3,7H,1-2H3,(H,6,8)/f/h6H

InChI_3D 1S/C5H9NO2/c1-4(7)3-5(8)6-2/h3,7H,1-2H3,(H,6,8)/b4-3-

AuxInfo 1/1/N:3,4,5,1,2,6,7,8/F:m/rA:17nCCCCCNOOHHHHHHHHH/rB:;s1;;w1s2;s2s4;s1;d2;s3;s3;s3;s4;s4;s4;s5;s6;s7;/rC:;1.5,-.866,0;-.5,-.866,0;3,-1.7321,0;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;2.567,-1.9821,0;3.433,-1.4821,0;3.25,-2.1651,0;1.25,.433,0;2.75,-.433,0;-.25,1.299,0;

Duplicates ChEBI182627_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182627_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182627_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182627_t1.sdf

Formula	C₅H₉NO₂
MW	115.13
InChIKey	CDASTHKGLSHGJZ-BRMMOCHJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.26
logP	0.5851
PSA	49.33
MR	30.2485
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.41585
PM7_Total_Energy_ev	-1512.95913
PM7_Electronic_Energy_ev	-6449.89341
PM7_Dipole_Debye	4.18511
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.556
PM7_LUMO_Energy_ev	0.302
PM7_COSMO_Area_square_ang	156.55
PM7_COSMO_Volue_cubic_ang	144.8
PM7_Electron_Affinity_ev	-0.302
PM7_Ionization_Energy_ev	9.556
PM7_Energy_Gap_ev	9.858
PM7_Global_Hardness_ev	4.929
PM7_Global_Softness_ev	0.2028809089064719
PM7_Chemical_Potential_ev	-4.627
PM7_Electronigativity_ev	4.627
PM7_Back_Donation_Energy_ev	-1.23225
PM7_Electrophilicity_ev	2.171751775207953
OPENEYE_Name	(~{Z})-3-hydroxy-~{N}-methyl-but-2-enamide
SMILES	C(=CC(=O)NC)(C)O
Canonical_SMILES	CNC(=O)/C=C(O)/C
InChI	1/C5H9NO2/c1-4(7)3-5(8)6-2/h3,7H,1-2H3,(H,6,8)/f/h6H
InChI_3D	1S/C5H9NO2/c1-4(7)3-5(8)6-2/h3,7H,1-2H3,(H,6,8)/b4-3-
AuxInfo	1/1/N:3,4,5,1,2,6,7,8/F:m/rA:17nCCCCCNOOHHHHHHHHH/rB:;s1;;w1s2;s2s4;s1;d2;s3;s3;s3;s4;s4;s4;s5;s6;s7;/rC:;1.5,-.866,0;-.5,-.866,0;3,-1.7321,0;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;2.567,-1.9821,0;3.433,-1.4821,0;3.25,-2.1651,0;1.25,.433,0;2.75,-.433,0;-.25,1.299,0;
Duplicates	ChEBI182627_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182627_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182627_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182627_t1.sdf