CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193516_s0 (106847)

Formula C₅H₉NO

MW 99.13

InChIKey JJACJGZWFBTPLA-BRMMOCHJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.11

logP 0.6137

PSA 29.1

MR 30.9517

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.4232

PM7_Total_Energy_ev -1216.83724

PM7_Electronic_Energy_ev -5185.2364

PM7_Dipole_Debye 4.42313

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.968

PM7_LUMO_Energy_ev 1.398

PM7_COSMO_Area_square_ang 141.1

PM7_COSMO_Volue_cubic_ang 131.15

PM7_Electron_Affinity_ev -1.398

PM7_Ionization_Energy_ev 9.968

PM7_Energy_Gap_ev 11.366

PM7_Global_Hardness_ev 5.683

PM7_Global_Softness_ev 0.17596339961288052

PM7_Chemical_Potential_ev -4.285

PM7_Electronigativity_ev 4.285

PM7_Back_Donation_Energy_ev -1.42075

PM7_Electrophilicity_ev 1.615451786028506

OPENEYE_Name (4~{R})-4-ethylazetidin-2-one

SMILES C1(=O)CC(N1)CC

Canonical_SMILES CC[C@@H]1CC(=O)N1

InChI 1/C5H9NO/c1-2-4-3-5(7)6-4/h4H,2-3H2,1H3,(H,6,7)/f/h6H

InChI_3D 1S/C5H9NO/c1-2-4-3-5(7)6-4/h4H,2-3H2,1H3,(H,6,7)/t4-/m1/s1

AuxInfo 1/1/N:4,5,2,3,1,6,7/F:m/rA:16cCCCCCNOHHHHHHHHH/rB:s1;s2;;s3s4;s1s3;d1;s2;s2;s3;s4;s4;s4;s5;s5;s6;/rC:.0051,.9999,0;;.9999,-.0051,0;2.9999,-.0153,0;1.9999,-.0102,0;1.005,.9948,0;-.6984,1.7106,0;-.0026,-.5,0;-.5,.0026,0;.9973,-.5051,0;3.0024,.4847,0;2.9973,-.5153,0;3.4999,-.0179,0;2.0024,.4898,0;1.9973,-.5102,0;1.3604,1.3465,0;

Duplicates ChEBI193516_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193516_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193516_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193516_s0.sdf

Formula	C₅H₉NO
MW	99.13
InChIKey	JJACJGZWFBTPLA-BRMMOCHJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.11
logP	0.6137
PSA	29.1
MR	30.9517
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.4232
PM7_Total_Energy_ev	-1216.83724
PM7_Electronic_Energy_ev	-5185.2364
PM7_Dipole_Debye	4.42313
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.968
PM7_LUMO_Energy_ev	1.398
PM7_COSMO_Area_square_ang	141.1
PM7_COSMO_Volue_cubic_ang	131.15
PM7_Electron_Affinity_ev	-1.398
PM7_Ionization_Energy_ev	9.968
PM7_Energy_Gap_ev	11.366
PM7_Global_Hardness_ev	5.683
PM7_Global_Softness_ev	0.17596339961288052
PM7_Chemical_Potential_ev	-4.285
PM7_Electronigativity_ev	4.285
PM7_Back_Donation_Energy_ev	-1.42075
PM7_Electrophilicity_ev	1.615451786028506
OPENEYE_Name	(4~{R})-4-ethylazetidin-2-one
SMILES	C1(=O)CC(N1)CC
Canonical_SMILES	CC[C@@H]1CC(=O)N1
InChI	1/C5H9NO/c1-2-4-3-5(7)6-4/h4H,2-3H2,1H3,(H,6,7)/f/h6H
InChI_3D	1S/C5H9NO/c1-2-4-3-5(7)6-4/h4H,2-3H2,1H3,(H,6,7)/t4-/m1/s1
AuxInfo	1/1/N:4,5,2,3,1,6,7/F:m/rA:16cCCCCCNOHHHHHHHHH/rB:s1;s2;;s3s4;s1s3;d1;s2;s2;s3;s4;s4;s4;s5;s5;s6;/rC:.0051,.9999,0;;.9999,-.0051,0;2.9999,-.0153,0;1.9999,-.0102,0;1.005,.9948,0;-.6984,1.7106,0;-.0026,-.5,0;-.5,.0026,0;.9973,-.5051,0;3.0024,.4847,0;2.9973,-.5153,0;3.4999,-.0179,0;2.0024,.4898,0;1.9973,-.5102,0;1.3604,1.3465,0;
Duplicates	ChEBI193516_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193516_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193516_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193516_s0.sdf