CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38478_s0_p0 (12346)

Formula C₂H₆N₂

MW 58.08

InChIKey OQLZINXFSUDMHM-ZQIVSYCYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 10

Number_Heavy_Atoms 4

Number_Rings 0

Number_Bonds 9

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -1.12

logP 0.7423

PSA 49.87

MR 18.0261

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.80209

PM7_Total_Energy_ev -698.85887

PM7_Electronic_Energy_ev -2298.6607

PM7_Dipole_Debye 3.75821

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.308

PM7_LUMO_Energy_ev 1.443

PM7_COSMO_Area_square_ang 99.28

PM7_COSMO_Volue_cubic_ang 82.78

PM7_Electron_Affinity_ev -1.443

PM7_Ionization_Energy_ev 9.308

PM7_Energy_Gap_ev 10.751

PM7_Global_Hardness_ev 5.3755

PM7_Global_Softness_ev 0.18602920658543393

PM7_Chemical_Potential_ev -3.9325

PM7_Electronigativity_ev 3.9325

PM7_Back_Donation_Energy_ev -1.343875

PM7_Electrophilicity_ev 1.4384295646916565

OPENEYE_Name acetamidine

SMILES C(=N)(C)N

Canonical_SMILES CC(=N)N

InChI 1/C2H6N2/c1-2(3)4/h1H3,(H3,3,4)/f/h3H,4H2

InChI_3D 1S/C2H6N2/c1-2(3)4/h1H3,(H3,3,4)

AuxInfo 1/1/N:2,1,3,4/E:(3,4)/F:m/rA:10nCCNNHHHHHH/rB:s1;w1;s1;s2;s2;s2;s3;s4;s4;/rC:;-.5,-.866,0;1,0,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;1.25,.433,0;-.25,1.299,0;-1,.866,0;

Duplicates ChEBI38478_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38478_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38478_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38478_s0_p0.sdf

Formula	C₂H₆N₂
MW	58.08
InChIKey	OQLZINXFSUDMHM-ZQIVSYCYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	10
Number_Heavy_Atoms	4
Number_Rings	0
Number_Bonds	9
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-1.12
logP	0.7423
PSA	49.87
MR	18.0261
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.80209
PM7_Total_Energy_ev	-698.85887
PM7_Electronic_Energy_ev	-2298.6607
PM7_Dipole_Debye	3.75821
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.308
PM7_LUMO_Energy_ev	1.443
PM7_COSMO_Area_square_ang	99.28
PM7_COSMO_Volue_cubic_ang	82.78
PM7_Electron_Affinity_ev	-1.443
PM7_Ionization_Energy_ev	9.308
PM7_Energy_Gap_ev	10.751
PM7_Global_Hardness_ev	5.3755
PM7_Global_Softness_ev	0.18602920658543393
PM7_Chemical_Potential_ev	-3.9325
PM7_Electronigativity_ev	3.9325
PM7_Back_Donation_Energy_ev	-1.343875
PM7_Electrophilicity_ev	1.4384295646916565
OPENEYE_Name	acetamidine
SMILES	C(=N)(C)N
Canonical_SMILES	CC(=N)N
InChI	1/C2H6N2/c1-2(3)4/h1H3,(H3,3,4)/f/h3H,4H2
InChI_3D	1S/C2H6N2/c1-2(3)4/h1H3,(H3,3,4)
AuxInfo	1/1/N:2,1,3,4/E:(3,4)/F:m/rA:10nCCNNHHHHHH/rB:s1;w1;s1;s2;s2;s2;s3;s4;s4;/rC:;-.5,-.866,0;1,0,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;1.25,.433,0;-.25,1.299,0;-1,.866,0;
Duplicates	ChEBI38478_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38478_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38478_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38478_s0_p0.sdf