CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI25234_s0 (7485)

Formula C₅H₁₂N₂O₂

MW 132.16

InChIKey DCUKVUVLSDGDEZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.9

logP 0.9821

PSA 41.9

MR 34.868

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.65074

PM7_Total_Energy_ev -1736.35837

PM7_Electronic_Energy_ev -8498.70443

PM7_Dipole_Debye 3.70026

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.084

PM7_LUMO_Energy_ev -0.456

PM7_COSMO_Area_square_ang 174.44

PM7_COSMO_Volue_cubic_ang 174.99

PM7_Electron_Affinity_ev 0.456

PM7_Ionization_Energy_ev 9.084

PM7_Energy_Gap_ev 8.628

PM7_Global_Hardness_ev 4.314

PM7_Global_Softness_ev 0.23180343069077422

PM7_Chemical_Potential_ev -4.77

PM7_Electronigativity_ev 4.77

PM7_Back_Donation_Energy_ev -1.0785

PM7_Electrophilicity_ev 2.6371001390820585

OPENEYE_Name ~{N}-ethyl-~{N}-[(1~{R})-1-methoxyethyl]nitrous amide

SMILES CCN(C(C)OC)N=O

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

InChI 1/C5H12N2O2/c1-4-7(6-8)5(2)9-3/h5H,4H2,1-3H3

InChI_3D 1S/C5H12N2O2/c1-4-7(6-8)5(2)9-3/h5H,4H2,1-3H3/t5-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9/rA:21cCCCCCNNOOHHHHHHHHHHHH/rB:;;s1;s2;;s4s5s6;d6;s3s5;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;/rC:;.366,3.366,0;2.5981,3.5,0;0,1,0;.866,2.5,0;-.866,2.5,0;0,2,0;-1.7321,2,0;1.7321,3,0;.5,0,0;0,-.5,0;-.5,0,0;.799,3.616,0;-.067,3.116,0;.116,3.799,0;2.8481,3.067,0;2.3481,3.933,0;3.0311,3.75,0;-.5,1,0;.5,1,0;1.116,2.067,0;

Duplicates ChEBI25234_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025000-0000025249/ChEBI25234_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025000-0000025249/ChEBI25234_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025000-0000025249/ChEBI25234_s0.sdf

Formula	C₅H₁₂N₂O₂
MW	132.16
InChIKey	DCUKVUVLSDGDEZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.9
logP	0.9821
PSA	41.9
MR	34.868
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.65074
PM7_Total_Energy_ev	-1736.35837
PM7_Electronic_Energy_ev	-8498.70443
PM7_Dipole_Debye	3.70026
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.084
PM7_LUMO_Energy_ev	-0.456
PM7_COSMO_Area_square_ang	174.44
PM7_COSMO_Volue_cubic_ang	174.99
PM7_Electron_Affinity_ev	0.456
PM7_Ionization_Energy_ev	9.084
PM7_Energy_Gap_ev	8.628
PM7_Global_Hardness_ev	4.314
PM7_Global_Softness_ev	0.23180343069077422
PM7_Chemical_Potential_ev	-4.77
PM7_Electronigativity_ev	4.77
PM7_Back_Donation_Energy_ev	-1.0785
PM7_Electrophilicity_ev	2.6371001390820585
OPENEYE_Name	~{N}-ethyl-~{N}-[(1~{R})-1-methoxyethyl]nitrous amide
SMILES	CCN(C(C)OC)N=O
Canonical_SMILES	CO[C@@H](N(N=O)CC)C
InChI	1/C5H12N2O2/c1-4-7(6-8)5(2)9-3/h5H,4H2,1-3H3
InChI_3D	1S/C5H12N2O2/c1-4-7(6-8)5(2)9-3/h5H,4H2,1-3H3/t5-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9/rA:21cCCCCCNNOOHHHHHHHHHHHH/rB:;;s1;s2;;s4s5s6;d6;s3s5;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;/rC:;.366,3.366,0;2.5981,3.5,0;0,1,0;.866,2.5,0;-.866,2.5,0;0,2,0;-1.7321,2,0;1.7321,3,0;.5,0,0;0,-.5,0;-.5,0,0;.799,3.616,0;-.067,3.116,0;.116,3.799,0;2.8481,3.067,0;2.3481,3.933,0;3.0311,3.75,0;-.5,1,0;.5,1,0;1.116,2.067,0;
Duplicates	ChEBI25234_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025000-0000025249/ChEBI25234_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025000-0000025249/ChEBI25234_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025000-0000025249/ChEBI25234_s0.sdf