CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183389_m2_p0 (98204)

Formula C₂H₇N₃

MW 73.1

InChIKey CHJJGSNFBQVOTG-SBGUCSDWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 11

Rotat_Bonds 0

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -2.23

logP 0.2902

PSA 64.4

MR 20.8278

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.12512

PM7_Total_Energy_ev -898.34997

PM7_Electronic_Energy_ev -3309.91314

PM7_Dipole_Debye 3.88732

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.697

PM7_LUMO_Energy_ev 2.009

PM7_COSMO_Area_square_ang 112.23

PM7_COSMO_Volue_cubic_ang 96.62

PM7_Electron_Affinity_ev -2.009

PM7_Ionization_Energy_ev 8.697

PM7_Energy_Gap_ev 10.706

PM7_Global_Hardness_ev 5.353

PM7_Global_Softness_ev 0.18681113394358304

PM7_Chemical_Potential_ev -3.344

PM7_Electronigativity_ev 3.344

PM7_Back_Donation_Energy_ev -1.33825

PM7_Electrophilicity_ev 1.0444924341490753

OPENEYE_Name 2-methylguanidine

SMILES C(=NC)(N)N

Canonical_SMILES CN=C(N)N

InChI 1/C2H7N3/c1-5-2(3)4/h1H3,(H4,3,4,5)/f/h3-4H2

InChI_3D 1S/C2H7N3/c1-5-2(3)4/h1H3,(H4,3,4,5)

AuxInfo 1/1/N:2,1,4,5,3/E:(3,4)/F:m/E:m/rA:12nCCNNNHHHHHHH/rB:;d1s2;s1;s1;s2;s2;s2;s4;s4;s5;s5;/rC:;1.5,.866,0;1,0,0;-.5,-.866,0;-.5,.866,0;1.933,.616,0;1.067,1.116,0;1.75,1.299,0;-.25,-1.299,0;-1,-.866,0;-.25,1.299,0;-1,.866,0;

Duplicates ChEBI183389_m2_p0;ChEBI183389_m3_p0;ChEBI189433_m2_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183389_m2_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183389_m2_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183389_m2_p0.sdf

Formula	C₂H₇N₃
MW	73.1
InChIKey	CHJJGSNFBQVOTG-SBGUCSDWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	11
Rotat_Bonds	0
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-2.23
logP	0.2902
PSA	64.4
MR	20.8278
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.12512
PM7_Total_Energy_ev	-898.34997
PM7_Electronic_Energy_ev	-3309.91314
PM7_Dipole_Debye	3.88732
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.697
PM7_LUMO_Energy_ev	2.009
PM7_COSMO_Area_square_ang	112.23
PM7_COSMO_Volue_cubic_ang	96.62
PM7_Electron_Affinity_ev	-2.009
PM7_Ionization_Energy_ev	8.697
PM7_Energy_Gap_ev	10.706
PM7_Global_Hardness_ev	5.353
PM7_Global_Softness_ev	0.18681113394358304
PM7_Chemical_Potential_ev	-3.344
PM7_Electronigativity_ev	3.344
PM7_Back_Donation_Energy_ev	-1.33825
PM7_Electrophilicity_ev	1.0444924341490753
OPENEYE_Name	2-methylguanidine
SMILES	C(=NC)(N)N
Canonical_SMILES	CN=C(N)N
InChI	1/C2H7N3/c1-5-2(3)4/h1H3,(H4,3,4,5)/f/h3-4H2
InChI_3D	1S/C2H7N3/c1-5-2(3)4/h1H3,(H4,3,4,5)
AuxInfo	1/1/N:2,1,4,5,3/E:(3,4)/F:m/E:m/rA:12nCCNNNHHHHHHH/rB:;d1s2;s1;s1;s2;s2;s2;s4;s4;s5;s5;/rC:;1.5,.866,0;1,0,0;-.5,-.866,0;-.5,.866,0;1.933,.616,0;1.067,1.116,0;1.75,1.299,0;-.25,-1.299,0;-1,-.866,0;-.25,1.299,0;-1,.866,0;
Duplicates	ChEBI183389_m2_p0;ChEBI183389_m3_p0;ChEBI189433_m2_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183389_m2_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183389_m2_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183389_m2_p0.sdf