CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16628_s0_p7 (5779)

Formula C₂H₈N₃

MW 74.11

InChIKey CHJJGSNFBQVOTG-DFVOVGMBNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 13

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 12

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.54

logP 0.5044

PSA 64.07

MR 21.7905

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 153.6085

PM7_Total_Energy_ev -905.8871

PM7_Electronic_Energy_ev -3475.44985

PM7_Dipole_Debye 1.27413

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -14.969

PM7_LUMO_Energy_ev -4.475

PM7_COSMO_Area_square_ang 115.63

PM7_COSMO_Volue_cubic_ang 100.28

PM7_Electron_Affinity_ev 4.475

PM7_Ionization_Energy_ev 14.969

PM7_Energy_Gap_ev 10.494

PM7_Global_Hardness_ev 5.247

PM7_Global_Softness_ev 0.1905850962454736

PM7_Chemical_Potential_ev -9.722

PM7_Electronigativity_ev 9.722

PM7_Back_Donation_Energy_ev -1.31175

PM7_Electrophilicity_ev 9.00679283400038

OPENEYE_Name [amino(methylamino)methylene]ammonium

SMILES C(=[NH2+])(N)NC

Canonical_SMILES CNC(=[NH2])N

InChI 1/C2H7N3/c1-5-2(3)4/h1H3,(H4,3,4,5)/p+1/fC2H8N3/h5H,3-4H2/q+1

InChI_3D 1S/C2H8N3/c1-5-2(3)4/h5H,3-4H2,1H3

AuxInfo 1/1/N:2,1,3,4,5/E:(3,4)/F:m/E:m/rA:13nCCN+NNHHHHHHHH/rB:;d1;s1;s1s2;s2;s2;s2;s3;s4;s4;s5;s3;/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;1.25,-.433,0;

Duplicates ChEBI16628_s0_p7;ChEBI57840;ChEBI183389_m2_p7;ChEBI183389_m3_p7;ChEBI189433_m2_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16628_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16628_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16628_s0_p7.sdf

Formula	C₂H₈N₃
MW	74.11
InChIKey	CHJJGSNFBQVOTG-DFVOVGMBNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	13
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	12
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.54
logP	0.5044
PSA	64.07
MR	21.7905
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	153.6085
PM7_Total_Energy_ev	-905.8871
PM7_Electronic_Energy_ev	-3475.44985
PM7_Dipole_Debye	1.27413
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-14.969
PM7_LUMO_Energy_ev	-4.475
PM7_COSMO_Area_square_ang	115.63
PM7_COSMO_Volue_cubic_ang	100.28
PM7_Electron_Affinity_ev	4.475
PM7_Ionization_Energy_ev	14.969
PM7_Energy_Gap_ev	10.494
PM7_Global_Hardness_ev	5.247
PM7_Global_Softness_ev	0.1905850962454736
PM7_Chemical_Potential_ev	-9.722
PM7_Electronigativity_ev	9.722
PM7_Back_Donation_Energy_ev	-1.31175
PM7_Electrophilicity_ev	9.00679283400038
OPENEYE_Name	[amino(methylamino)methylene]ammonium
SMILES	C(=[NH2+])(N)NC
Canonical_SMILES	CNC(=[NH2])N
InChI	1/C2H7N3/c1-5-2(3)4/h1H3,(H4,3,4,5)/p+1/fC2H8N3/h5H,3-4H2/q+1
InChI_3D	1S/C2H8N3/c1-5-2(3)4/h5H,3-4H2,1H3
AuxInfo	1/1/N:2,1,3,4,5/E:(3,4)/F:m/E:m/rA:13nCCN+NNHHHHHHHH/rB:;d1;s1;s1s2;s2;s2;s2;s3;s4;s4;s5;s3;/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;1.25,-.433,0;
Duplicates	ChEBI16628_s0_p7;ChEBI57840;ChEBI183389_m2_p7;ChEBI183389_m3_p7;ChEBI189433_m2_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16628_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16628_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16628_s0_p7.sdf