CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35807 (11651)

Formula C₂H₆N₂O

MW 74.08

InChIKey UMFJAHHVKNCGLG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 11

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 10

Rotat_Bonds 0

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 -0.1

logP 0.2294

PSA 32.67

MR 19.362

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.95258

PM7_Total_Energy_ev -992.05739

PM7_Electronic_Energy_ev -3415.94074

PM7_Dipole_Debye 3.89928

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.335

PM7_LUMO_Energy_ev -0.25

PM7_COSMO_Area_square_ang 110.76

PM7_COSMO_Volue_cubic_ang 96.26

PM7_Electron_Affinity_ev 0.25

PM7_Ionization_Energy_ev 9.335

PM7_Energy_Gap_ev 9.085

PM7_Global_Hardness_ev 4.5425

PM7_Global_Softness_ev 0.2201430930104568

PM7_Chemical_Potential_ev -4.7925

PM7_Electronigativity_ev 4.7925

PM7_Back_Donation_Energy_ev -1.135625

PM7_Electrophilicity_ev 2.5281294716565768

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

SMILES CN(C)N=O

Canonical_SMILES O=NN(C)C

InChI 1/C2H6N2O/c1-4(2)3-5/h1-2H3

InChI_3D 1S/C2H6N2O/c1-4(2)3-5/h1-2H3

AuxInfo 1/0/N:1,2,3,4,5/E:(1,2)/rA:11nCCNNOHHHHHH/rB:;;s1s2s3;d3;s1;s1;s1;s2;s2;s2;/rC:;-.866,1.5,0;.866,1.5,0;0,1,0;.866,2.5,0;.5,0,0;0,-.5,0;-.5,0,0;-.616,1.933,0;-1.116,1.067,0;-1.299,1.75,0;

Duplicates ChEBI35807

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35807.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35807.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35807.sdf

Formula	C₂H₆N₂O
MW	74.08
InChIKey	UMFJAHHVKNCGLG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	11
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	10
Rotat_Bonds	0
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	-0.1
logP	0.2294
PSA	32.67
MR	19.362
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.95258
PM7_Total_Energy_ev	-992.05739
PM7_Electronic_Energy_ev	-3415.94074
PM7_Dipole_Debye	3.89928
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.335
PM7_LUMO_Energy_ev	-0.25
PM7_COSMO_Area_square_ang	110.76
PM7_COSMO_Volue_cubic_ang	96.26
PM7_Electron_Affinity_ev	0.25
PM7_Ionization_Energy_ev	9.335
PM7_Energy_Gap_ev	9.085
PM7_Global_Hardness_ev	4.5425
PM7_Global_Softness_ev	0.2201430930104568
PM7_Chemical_Potential_ev	-4.7925
PM7_Electronigativity_ev	4.7925
PM7_Back_Donation_Energy_ev	-1.135625
PM7_Electrophilicity_ev	2.5281294716565768
OPENEYE_Name	~{N},~{N}-dimethylnitrous amide
SMILES	CN(C)N=O
Canonical_SMILES	O=NN(C)C
InChI	1/C2H6N2O/c1-4(2)3-5/h1-2H3
InChI_3D	1S/C2H6N2O/c1-4(2)3-5/h1-2H3
AuxInfo	1/0/N:1,2,3,4,5/E:(1,2)/rA:11nCCNNOHHHHHH/rB:;;s1s2s3;d3;s1;s1;s1;s2;s2;s2;/rC:;-.866,1.5,0;.866,1.5,0;0,1,0;.866,2.5,0;.5,0,0;0,-.5,0;-.5,0,0;-.616,1.933,0;-1.116,1.067,0;-1.299,1.75,0;
Duplicates	ChEBI35807
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35807.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35807.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35807.sdf