CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3095_s0_p7 (1022)

Formula C₂H₉N₅

MW 103.13

InChIKey XNCOSPRUTUOJCJ-BBCCRWFXNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 16

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.66

logP 0.7823

PSA 116.11

MR 29.0513

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 427.5404

PM7_Total_Energy_ev -1280.44791

PM7_Electronic_Energy_ev -5664.93391

PM7_Dipole_Debye 0.4384

PM7_Point_Group C2

PM7_HOMO_Energy_ev -19.899

PM7_LUMO_Energy_ev -9.994

PM7_COSMO_Area_square_ang 138

PM7_COSMO_Volue_cubic_ang 125.01

PM7_Electron_Affinity_ev 9.994

PM7_Ionization_Energy_ev 19.899

PM7_Energy_Gap_ev 9.905

PM7_Global_Hardness_ev 4.9525

PM7_Global_Softness_ev 0.20191822311963656

PM7_Chemical_Potential_ev -14.9465

PM7_Electronigativity_ev 14.9465

PM7_Back_Donation_Energy_ev -1.238125

PM7_Electrophilicity_ev 22.554049697122664

OPENEYE_Name [amino-[[amino(azaniumylidene)methyl]amino]methylene]ammonium

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

Canonical_SMILES NC(=[NH2])NC(=[NH2])N

InChI 1/C2H7N5/c3-1(4)7-2(5)6/h(H7,3,4,5,6,7)/p+2/fC2H9N5/h7H,3-6H2/q+2

InChI_3D 1S/C2H9N5/c3-1(4)7-2(5)6/h7H,3-6H2

AuxInfo 1/1/N:1,2,3,5,4,6,7/E:(1,2)(3,4,5,6)/F:m/E:m/rA:16nCCN+N+NNNHHHHHHHHH/rB:;d1;d2;s1;s2;s1s2;s3;s4;s5;s5;s6;s6;s7;s3;s4;/rC:;0,1.7321,0;1,0,0;1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-.5,.866,0;1.25,.433,0;1.25,2.1651,0;-.25,-1.299,0;-1,-.866,0;-1,2.5981,0;-.25,3.0311,0;-1,.866,0;1.25,-.433,0;1.25,1.299,0;

Duplicates ChEBI3095_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3095_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3095_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3095_s0_p7.sdf

Formula	C₂H₉N₅
MW	103.13
InChIKey	XNCOSPRUTUOJCJ-BBCCRWFXNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	16
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.66
logP	0.7823
PSA	116.11
MR	29.0513
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	427.5404
PM7_Total_Energy_ev	-1280.44791
PM7_Electronic_Energy_ev	-5664.93391
PM7_Dipole_Debye	0.4384
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-19.899
PM7_LUMO_Energy_ev	-9.994
PM7_COSMO_Area_square_ang	138
PM7_COSMO_Volue_cubic_ang	125.01
PM7_Electron_Affinity_ev	9.994
PM7_Ionization_Energy_ev	19.899
PM7_Energy_Gap_ev	9.905
PM7_Global_Hardness_ev	4.9525
PM7_Global_Softness_ev	0.20191822311963656
PM7_Chemical_Potential_ev	-14.9465
PM7_Electronigativity_ev	14.9465
PM7_Back_Donation_Energy_ev	-1.238125
PM7_Electrophilicity_ev	22.554049697122664
OPENEYE_Name	[amino-[[amino(azaniumylidene)methyl]amino]methylene]ammonium
SMILES	C(=[NH2+])(N)NC(=[NH2+])N
Canonical_SMILES	NC(=[NH2])NC(=[NH2])N
InChI	1/C2H7N5/c3-1(4)7-2(5)6/h(H7,3,4,5,6,7)/p+2/fC2H9N5/h7H,3-6H2/q+2
InChI_3D	1S/C2H9N5/c3-1(4)7-2(5)6/h7H,3-6H2
AuxInfo	1/1/N:1,2,3,5,4,6,7/E:(1,2)(3,4,5,6)/F:m/E:m/rA:16nCCN+N+NNNHHHHHHHHH/rB:;d1;d2;s1;s2;s1s2;s3;s4;s5;s5;s6;s6;s7;s3;s4;/rC:;0,1.7321,0;1,0,0;1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-.5,.866,0;1.25,.433,0;1.25,2.1651,0;-.25,-1.299,0;-1,-.866,0;-1,2.5981,0;-.25,3.0311,0;-1,.866,0;1.25,-.433,0;1.25,1.299,0;
Duplicates	ChEBI3095_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3095_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3095_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3095_s0_p7.sdf