CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34873 (11313)

Formula C₄H₁₀N₂O

MW 102.14

InChIKey WBNQDOYYEUMPFS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.7

logP 1.0096

PSA 32.67

MR 28.976

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.50345

PM7_Total_Energy_ev -1291.47171

PM7_Electronic_Energy_ev -5631.47236

PM7_Dipole_Debye 2.94011

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.914

PM7_LUMO_Energy_ev -0.433

PM7_COSMO_Area_square_ang 147.53

PM7_COSMO_Volue_cubic_ang 139.96

PM7_Electron_Affinity_ev 0.433

PM7_Ionization_Energy_ev 8.914

PM7_Energy_Gap_ev 8.481

PM7_Global_Hardness_ev 4.2405

PM7_Global_Softness_ev 0.23582124749439926

PM7_Chemical_Potential_ev -4.6735

PM7_Electronigativity_ev 4.6735

PM7_Back_Donation_Energy_ev -1.060125

PM7_Electrophilicity_ev 2.5753569449357387

OPENEYE_Name ~{N},~{N}-diethylnitrous amide

SMILES CCN(CC)N=O

Canonical_SMILES CCN(N=O)CC

InChI 1/C4H10N2O/c1-3-6(4-2)5-7/h3-4H2,1-2H3

InChI_3D 1S/C4H10N2O/c1-3-6(4-2)5-7/h3-4H2,1-2H3

AuxInfo 1/0/N:1,2,3,4,5,6,7/E:(1,2)(3,4)/rA:17nCCCCNNOHHHHHHHHHH/rB:;s1;s2;;s3s4s5;d5;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;/rC:;-1.7321,3,0;0,1,0;-.866,2.5,0;.866,2.5,0;0,2,0;.866,3.5,0;.5,0,0;0,-.5,0;-.5,0,0;-1.4821,3.433,0;-1.9821,2.567,0;-2.1651,3.25,0;-.5,1,0;.5,1,0;-.616,2.933,0;-1.116,2.067,0;

Duplicates ChEBI34873

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34873.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34873.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34873.sdf

Formula	C₄H₁₀N₂O
MW	102.14
InChIKey	WBNQDOYYEUMPFS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.7
logP	1.0096
PSA	32.67
MR	28.976
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.50345
PM7_Total_Energy_ev	-1291.47171
PM7_Electronic_Energy_ev	-5631.47236
PM7_Dipole_Debye	2.94011
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.914
PM7_LUMO_Energy_ev	-0.433
PM7_COSMO_Area_square_ang	147.53
PM7_COSMO_Volue_cubic_ang	139.96
PM7_Electron_Affinity_ev	0.433
PM7_Ionization_Energy_ev	8.914
PM7_Energy_Gap_ev	8.481
PM7_Global_Hardness_ev	4.2405
PM7_Global_Softness_ev	0.23582124749439926
PM7_Chemical_Potential_ev	-4.6735
PM7_Electronigativity_ev	4.6735
PM7_Back_Donation_Energy_ev	-1.060125
PM7_Electrophilicity_ev	2.5753569449357387
OPENEYE_Name	~{N},~{N}-diethylnitrous amide
SMILES	CCN(CC)N=O
Canonical_SMILES	CCN(N=O)CC
InChI	1/C4H10N2O/c1-3-6(4-2)5-7/h3-4H2,1-2H3
InChI_3D	1S/C4H10N2O/c1-3-6(4-2)5-7/h3-4H2,1-2H3
AuxInfo	1/0/N:1,2,3,4,5,6,7/E:(1,2)(3,4)/rA:17nCCCCNNOHHHHHHHHHH/rB:;s1;s2;;s3s4s5;d5;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;/rC:;-1.7321,3,0;0,1,0;-.866,2.5,0;.866,2.5,0;0,2,0;.866,3.5,0;.5,0,0;0,-.5,0;-.5,0,0;-1.4821,3.433,0;-1.9821,2.567,0;-2.1651,3.25,0;-.5,1,0;.5,1,0;-.616,2.933,0;-1.116,2.067,0;
Duplicates	ChEBI34873
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34873.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34873.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34873.sdf