CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02108_p7 (2366)

Formula C₂H₇N₂

MW 59.09

InChIKey AXQVKDQRBAXYBP-SFLOGWQMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 11

Number_Heavy_Atoms 4

Number_Rings 0

Number_Bonds 10

Rotat_Bonds 1

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.76

logP -1.0224

PSA 51.49

MR 19.2838

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 177.29749

PM7_Total_Energy_ev -704.94222

PM7_Electronic_Energy_ev -2443.54277

PM7_Dipole_Debye 3.97957

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.92

PM7_LUMO_Energy_ev -4.518

PM7_COSMO_Area_square_ang 101.44

PM7_COSMO_Volue_cubic_ang 84.6

PM7_Electron_Affinity_ev 4.518

PM7_Ionization_Energy_ev 15.92

PM7_Energy_Gap_ev 11.402

PM7_Global_Hardness_ev 5.701

PM7_Global_Softness_ev 0.17540782318891424

PM7_Chemical_Potential_ev -10.219

PM7_Electronigativity_ev 10.219

PM7_Back_Donation_Energy_ev -1.42525

PM7_Electrophilicity_ev 9.158740659533414

OPENEYE_Name 2-iminoethylammonium

SMILES C(=N)C[NH3+]

Canonical_SMILES C([NH3+])C=N

InChI 1/C2H6N2/c3-1-2-4/h1,3H,2,4H2/p+1/fC2H7N2/h4H/q+1

InChI_3D 1S/C2H6N2/c3-1-2-4/h1,3H,2,4H2/p+1/b3-1+

AuxInfo 1/1/N:1,2,3,4/F:m/rA:11nCCNN+HHHHHHH/rB:s1;w1;s2;s1;s2;s2;s3;s4;s4;s4;/rC:;-.5,-.866,0;-.5,.866,0;-1,-1.7321,0;.5,0,0;-.933,-.616,0;-.067,-1.116,0;-.25,1.299,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;

Duplicates DB02108_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02108_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02108_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02108_p7.sdf

Formula	C₂H₇N₂
MW	59.09
InChIKey	AXQVKDQRBAXYBP-SFLOGWQMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	11
Number_Heavy_Atoms	4
Number_Rings	0
Number_Bonds	10
Rotat_Bonds	1
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.76
logP	-1.0224
PSA	51.49
MR	19.2838
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	177.29749
PM7_Total_Energy_ev	-704.94222
PM7_Electronic_Energy_ev	-2443.54277
PM7_Dipole_Debye	3.97957
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.92
PM7_LUMO_Energy_ev	-4.518
PM7_COSMO_Area_square_ang	101.44
PM7_COSMO_Volue_cubic_ang	84.6
PM7_Electron_Affinity_ev	4.518
PM7_Ionization_Energy_ev	15.92
PM7_Energy_Gap_ev	11.402
PM7_Global_Hardness_ev	5.701
PM7_Global_Softness_ev	0.17540782318891424
PM7_Chemical_Potential_ev	-10.219
PM7_Electronigativity_ev	10.219
PM7_Back_Donation_Energy_ev	-1.42525
PM7_Electrophilicity_ev	9.158740659533414
OPENEYE_Name	2-iminoethylammonium
SMILES	C(=N)C[NH3+]
Canonical_SMILES	C([NH3+])C=N
InChI	1/C2H6N2/c3-1-2-4/h1,3H,2,4H2/p+1/fC2H7N2/h4H/q+1
InChI_3D	1S/C2H6N2/c3-1-2-4/h1,3H,2,4H2/p+1/b3-1+
AuxInfo	1/1/N:1,2,3,4/F:m/rA:11nCCNN+HHHHHHH/rB:s1;w1;s2;s1;s2;s2;s3;s4;s4;s4;/rC:;-.5,-.866,0;-.5,.866,0;-1,-1.7321,0;.5,0,0;-.933,-.616,0;-.067,-1.116,0;-.25,1.299,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;
Duplicates	DB02108_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02108_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02108_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02108_p7.sdf