CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16628_s0_p0 (5778)

Formula C₂H₇N₃

MW 73.1

InChIKey CHJJGSNFBQVOTG-RQQVANGRNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 11

Rotat_Bonds 1

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 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.54

logP 0.2902

PSA 61.9

MR 20.8278

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.22215

PM7_Total_Energy_ev -898.08596

PM7_Electronic_Energy_ev -3317.35451

PM7_Dipole_Debye 4.84462

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.935

PM7_LUMO_Energy_ev 1.864

PM7_COSMO_Area_square_ang 112.79

PM7_COSMO_Volue_cubic_ang 97.88

PM7_Electron_Affinity_ev -1.864

PM7_Ionization_Energy_ev 8.935

PM7_Energy_Gap_ev 10.799

PM7_Global_Hardness_ev 5.3995

PM7_Global_Softness_ev 0.18520233354940271

PM7_Chemical_Potential_ev -3.5355

PM7_Electronigativity_ev 3.5355

PM7_Back_Donation_Energy_ev -1.349875

PM7_Electrophilicity_ev 1.1574923835540327

OPENEYE_Name 1-methylguanidine

SMILES C(=N)(N)NC

Canonical_SMILES CNC(=N)N

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

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

AuxInfo 1/1/N:2,1,3,4,5/E:(3,4)/F:m/rA:12nCCNNNHHHHHHH/rB:;w1;s1;s1s2;s2;s2;s2;s3;s4;s4;s5;/rC:;0,1.7321,0;1,0,0;-.5,-.866,0;-.5,.866,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;1.25,.433,0;-.25,-1.299,0;-1,-.866,0;-1,.866,0;

Duplicates ChEBI16628_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16628_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16628_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16628_s0_p0.sdf

Formula	C₂H₇N₃
MW	73.1
InChIKey	CHJJGSNFBQVOTG-RQQVANGRNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	11
Rotat_Bonds	1
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	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.54
logP	0.2902
PSA	61.9
MR	20.8278
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.22215
PM7_Total_Energy_ev	-898.08596
PM7_Electronic_Energy_ev	-3317.35451
PM7_Dipole_Debye	4.84462
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.935
PM7_LUMO_Energy_ev	1.864
PM7_COSMO_Area_square_ang	112.79
PM7_COSMO_Volue_cubic_ang	97.88
PM7_Electron_Affinity_ev	-1.864
PM7_Ionization_Energy_ev	8.935
PM7_Energy_Gap_ev	10.799
PM7_Global_Hardness_ev	5.3995
PM7_Global_Softness_ev	0.18520233354940271
PM7_Chemical_Potential_ev	-3.5355
PM7_Electronigativity_ev	3.5355
PM7_Back_Donation_Energy_ev	-1.349875
PM7_Electrophilicity_ev	1.1574923835540327
OPENEYE_Name	1-methylguanidine
SMILES	C(=N)(N)NC
Canonical_SMILES	CNC(=N)N
InChI	1/C2H7N3/c1-5-2(3)4/h1H3,(H4,3,4,5)/f/h3,5H,4H2
InChI_3D	1S/C2H7N3/c1-5-2(3)4/h1H3,(H4,3,4,5)
AuxInfo	1/1/N:2,1,3,4,5/E:(3,4)/F:m/rA:12nCCNNNHHHHHHH/rB:;w1;s1;s1s2;s2;s2;s2;s3;s4;s4;s5;/rC:;0,1.7321,0;1,0,0;-.5,-.866,0;-.5,.866,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;1.25,.433,0;-.25,-1.299,0;-1,-.866,0;-1,.866,0;
Duplicates	ChEBI16628_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16628_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16628_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16628_s0_p0.sdf