CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18853 (7062)

Formula C₂H₈N₂

MW 60.1

InChIKey RHUYHJGZWVXEHW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 4

Number_Rings 0

Number_Bonds 11

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.03

logP 0.122

PSA 29.26

MR 17.3314

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.22186

PM7_Total_Energy_ev -725.36551

PM7_Electronic_Energy_ev -2616.35064

PM7_Dipole_Debye 0.3928

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.357

PM7_LUMO_Energy_ev 2.477

PM7_COSMO_Area_square_ang 106.12

PM7_COSMO_Volue_cubic_ang 91.45

PM7_Electron_Affinity_ev -2.477

PM7_Ionization_Energy_ev 8.357

PM7_Energy_Gap_ev 10.834

PM7_Global_Hardness_ev 5.417

PM7_Global_Softness_ev 0.1846040243677312

PM7_Chemical_Potential_ev -2.94

PM7_Electronigativity_ev 2.94

PM7_Back_Donation_Energy_ev -1.35425

PM7_Electrophilicity_ev 0.7978216725124607

OPENEYE_Name 1,1-dimethylhydrazine

SMILES CN(C)N

Canonical_SMILES CN(N)C

InChI 1/C2H8N2/c1-4(2)3/h3H2,1-2H3

InChI_3D 1S/C2H8N2/c1-4(2)3/h3H2,1-2H3

AuxInfo 1/0/N:1,2,3,4/E:(1,2)/rA:12nCCNNHHHHHHHH/rB:;;s1s2s3;s1;s1;s1;s2;s2;s2;s3;s3;/rC:;.866,1.5,0;-.866,1.5,0;0,1,0;.5,0,0;0,-.5,0;-.5,0,0;.616,1.933,0;1.116,1.067,0;1.299,1.75,0;-.866,2,0;-1.299,1.25,0;

Duplicates ChEBI18853

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018750-0000018999/ChEBI18853.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018750-0000018999/ChEBI18853.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018750-0000018999/ChEBI18853.sdf

Formula	C₂H₈N₂
MW	60.1
InChIKey	RHUYHJGZWVXEHW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	4
Number_Rings	0
Number_Bonds	11
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.03
logP	0.122
PSA	29.26
MR	17.3314
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.22186
PM7_Total_Energy_ev	-725.36551
PM7_Electronic_Energy_ev	-2616.35064
PM7_Dipole_Debye	0.3928
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.357
PM7_LUMO_Energy_ev	2.477
PM7_COSMO_Area_square_ang	106.12
PM7_COSMO_Volue_cubic_ang	91.45
PM7_Electron_Affinity_ev	-2.477
PM7_Ionization_Energy_ev	8.357
PM7_Energy_Gap_ev	10.834
PM7_Global_Hardness_ev	5.417
PM7_Global_Softness_ev	0.1846040243677312
PM7_Chemical_Potential_ev	-2.94
PM7_Electronigativity_ev	2.94
PM7_Back_Donation_Energy_ev	-1.35425
PM7_Electrophilicity_ev	0.7978216725124607
OPENEYE_Name	1,1-dimethylhydrazine
SMILES	CN(C)N
Canonical_SMILES	CN(N)C
InChI	1/C2H8N2/c1-4(2)3/h3H2,1-2H3
InChI_3D	1S/C2H8N2/c1-4(2)3/h3H2,1-2H3
AuxInfo	1/0/N:1,2,3,4/E:(1,2)/rA:12nCCNNHHHHHHHH/rB:;;s1s2s3;s1;s1;s1;s2;s2;s2;s3;s3;/rC:;.866,1.5,0;-.866,1.5,0;0,1,0;.5,0,0;0,-.5,0;-.5,0,0;.616,1.933,0;1.116,1.067,0;1.299,1.75,0;-.866,2,0;-1.299,1.25,0;
Duplicates	ChEBI18853
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018750-0000018999/ChEBI18853.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018750-0000018999/ChEBI18853.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018750-0000018999/ChEBI18853.sdf