CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28515_t0 (8258)

Formula C₄H₇NO₂

MW 101.1

InChIKey GCPWJFKTWGFEHH-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 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.86

logP 0.1511

PSA 60.16

MR 24.4494

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.14677

PM7_Total_Energy_ev -1363.35726

PM7_Electronic_Energy_ev -5270.19437

PM7_Dipole_Debye 2.31898

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.517

PM7_LUMO_Energy_ev 0.327

PM7_COSMO_Area_square_ang 136.83

PM7_COSMO_Volue_cubic_ang 127.16

PM7_Electron_Affinity_ev -0.327

PM7_Ionization_Energy_ev 10.517

PM7_Energy_Gap_ev 10.844

PM7_Global_Hardness_ev 5.422

PM7_Global_Softness_ev 0.18443378827001106

PM7_Chemical_Potential_ev -5.095

PM7_Electronigativity_ev 5.095

PM7_Back_Donation_Energy_ev -1.3555

PM7_Electrophilicity_ev 2.393860660272962

OPENEYE_Name 3-oxobutanamide

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

Canonical_SMILES CC(=O)CC(=O)N

InChI 1/C4H7NO2/c1-3(6)2-4(5)7/h2H2,1H3,(H2,5,7)/f/h5H2

InChI_3D 1S/C4H7NO2/c1-3(6)2-4(5)7/h2H2,1H3,(H2,5,7)

AuxInfo 1/1/N:3,4,1,2,5,6,7/F:m/rA:14nCCCCNOOHHHHHHH/rB:;s1;s1s2;s2;d1;d2;s3;s3;s3;s4;s4;s5;s5;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,.866,0;-.5,2.5981,0;1,0,0;-2,1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.067,1.116,0;-.933,.616,0;0,2.5981,0;-.75,3.0311,0;

Duplicates ChEBI28515_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28515_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28515_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28515_t0.sdf

Formula	C₄H₇NO₂
MW	101.1
InChIKey	GCPWJFKTWGFEHH-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	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.86
logP	0.1511
PSA	60.16
MR	24.4494
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.14677
PM7_Total_Energy_ev	-1363.35726
PM7_Electronic_Energy_ev	-5270.19437
PM7_Dipole_Debye	2.31898
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.517
PM7_LUMO_Energy_ev	0.327
PM7_COSMO_Area_square_ang	136.83
PM7_COSMO_Volue_cubic_ang	127.16
PM7_Electron_Affinity_ev	-0.327
PM7_Ionization_Energy_ev	10.517
PM7_Energy_Gap_ev	10.844
PM7_Global_Hardness_ev	5.422
PM7_Global_Softness_ev	0.18443378827001106
PM7_Chemical_Potential_ev	-5.095
PM7_Electronigativity_ev	5.095
PM7_Back_Donation_Energy_ev	-1.3555
PM7_Electrophilicity_ev	2.393860660272962
OPENEYE_Name	3-oxobutanamide
SMILES	C(=O)(C)CC(=O)N
Canonical_SMILES	CC(=O)CC(=O)N
InChI	1/C4H7NO2/c1-3(6)2-4(5)7/h2H2,1H3,(H2,5,7)/f/h5H2
InChI_3D	1S/C4H7NO2/c1-3(6)2-4(5)7/h2H2,1H3,(H2,5,7)
AuxInfo	1/1/N:3,4,1,2,5,6,7/F:m/rA:14nCCCCNOOHHHHHHH/rB:;s1;s1s2;s2;d1;d2;s3;s3;s3;s4;s4;s5;s5;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,.866,0;-.5,2.5981,0;1,0,0;-2,1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.067,1.116,0;-.933,.616,0;0,2.5981,0;-.75,3.0311,0;
Duplicates	ChEBI28515_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28515_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28515_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28515_t0.sdf