CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4480_t1 (1779)

Formula C₄H₇NO₂

MW 101.1

InChIKey HWVHPDJSBJNKCK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.38

logP 0.7303

PSA 46.5

MR 26.28

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.35622

PM7_Total_Energy_ev -1360.59397

PM7_Electronic_Energy_ev -5271.85052

PM7_Dipole_Debye 2.40033

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.206

PM7_LUMO_Energy_ev -1.152

PM7_COSMO_Area_square_ang 137.74

PM7_COSMO_Volue_cubic_ang 129.76

PM7_Electron_Affinity_ev 1.152

PM7_Ionization_Energy_ev 10.206

PM7_Energy_Gap_ev 9.054

PM7_Global_Hardness_ev 4.527

PM7_Global_Softness_ev 0.2208968411751712

PM7_Chemical_Potential_ev -5.679

PM7_Electronigativity_ev 5.679

PM7_Back_Donation_Energy_ev -1.13175

PM7_Electrophilicity_ev 3.5620765407554673

OPENEYE_Name (3~{R})-3-nitrosobutan-2-one

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

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

InChI 1/C4H7NO2/c1-3(5-7)4(2)6/h3H,1-2H3

InChI_3D 1S/C4H7NO2/c1-3(5-7)4(2)6/h3H,1-2H3/t3-/m1/s1

AuxInfo 1/0/N:3,4,1,2,5,6,7/rA:14cCCCCNOOHHHHHHH/rB:s1;s1;s2;s1;d2;d5;s1;s3;s3;s3;s4;s4;s4;/rC:;1,0,0;0,-1,0;1.5,.866,0;-1,0,0;1.5,-.866,0;-1.5,.866,0;0,.5,0;-.5,-1,0;0,-1.5,0;.5,-1,0;1.933,.616,0;1.067,1.116,0;1.75,1.299,0;

Duplicates ChEBI4480_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4480_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4480_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4480_t1.sdf

Formula	C₄H₇NO₂
MW	101.1
InChIKey	HWVHPDJSBJNKCK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.38
logP	0.7303
PSA	46.5
MR	26.28
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.35622
PM7_Total_Energy_ev	-1360.59397
PM7_Electronic_Energy_ev	-5271.85052
PM7_Dipole_Debye	2.40033
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.206
PM7_LUMO_Energy_ev	-1.152
PM7_COSMO_Area_square_ang	137.74
PM7_COSMO_Volue_cubic_ang	129.76
PM7_Electron_Affinity_ev	1.152
PM7_Ionization_Energy_ev	10.206
PM7_Energy_Gap_ev	9.054
PM7_Global_Hardness_ev	4.527
PM7_Global_Softness_ev	0.2208968411751712
PM7_Chemical_Potential_ev	-5.679
PM7_Electronigativity_ev	5.679
PM7_Back_Donation_Energy_ev	-1.13175
PM7_Electrophilicity_ev	3.5620765407554673
OPENEYE_Name	(3~{R})-3-nitrosobutan-2-one
SMILES	C(C(=O)C)(C)N=O
Canonical_SMILES	O=N[C@@H](C(=O)C)C
InChI	1/C4H7NO2/c1-3(5-7)4(2)6/h3H,1-2H3
InChI_3D	1S/C4H7NO2/c1-3(5-7)4(2)6/h3H,1-2H3/t3-/m1/s1
AuxInfo	1/0/N:3,4,1,2,5,6,7/rA:14cCCCCNOOHHHHHHH/rB:s1;s1;s2;s1;d2;d5;s1;s3;s3;s3;s4;s4;s4;/rC:;1,0,0;0,-1,0;1.5,.866,0;-1,0,0;1.5,-.866,0;-1.5,.866,0;0,.5,0;-.5,-1,0;0,-1.5,0;.5,-1,0;1.933,.616,0;1.067,1.116,0;1.75,1.299,0;
Duplicates	ChEBI4480_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4480_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4480_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4480_t1.sdf