CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38477_s0_p7 (12345)

Formula CH₅N₂

MW 45.06

InChIKey PNKUSGQVOMIXLU-RRBVDCQJNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 8

Number_Heavy_Atoms 3

Number_Rings 0

Number_Bonds 7

Rotat_Bonds 0

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -1.34

logP 0.5664

PSA 52.04

MR 14.1818

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 161.30366

PM7_Total_Energy_ev -555.908

PM7_Electronic_Energy_ev -1605.11761

PM7_Dipole_Debye 0.08821

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -16.227

PM7_LUMO_Energy_ev -5.511

PM7_COSMO_Area_square_ang 82.49

PM7_COSMO_Volue_cubic_ang 63.22

PM7_Electron_Affinity_ev 5.511

PM7_Ionization_Energy_ev 16.227

PM7_Energy_Gap_ev 10.716

PM7_Global_Hardness_ev 5.358

PM7_Global_Softness_ev 0.1866368047779022

PM7_Chemical_Potential_ev -10.869

PM7_Electronigativity_ev 10.869

PM7_Back_Donation_Energy_ev -1.3395

PM7_Electrophilicity_ev 11.024184490481524

OPENEYE_Name aminomethyleneammonium

SMILES C(=[NH2+])N

Canonical_SMILES NC=[NH2]

InChI 1/CH4N2/c2-1-3/h1H,(H3,2,3)/p+1/fCH5N2/h2-3H2/q+1

InChI_3D 1S/CH5N2/c2-1-3/h1H,2-3H2

AuxInfo 1/1/N:1,2,3/E:(2,3)/F:m/E:m/rA:8nCN+NHHHHH/rB:d1;s1;s1;s2;s3;s3;s2;/rC:;-.5,-.866,0;-.5,.866,0;.5,0,0;-.25,-1.299,0;-.25,1.299,0;-1,.866,0;-1,-.866,0;

Duplicates ChEBI38477_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38477_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38477_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38477_s0_p7.sdf

Formula	CH₅N₂
MW	45.06
InChIKey	PNKUSGQVOMIXLU-RRBVDCQJNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	8
Number_Heavy_Atoms	3
Number_Rings	0
Number_Bonds	7
Rotat_Bonds	0
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-1.34
logP	0.5664
PSA	52.04
MR	14.1818
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	161.30366
PM7_Total_Energy_ev	-555.908
PM7_Electronic_Energy_ev	-1605.11761
PM7_Dipole_Debye	0.08821
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-16.227
PM7_LUMO_Energy_ev	-5.511
PM7_COSMO_Area_square_ang	82.49
PM7_COSMO_Volue_cubic_ang	63.22
PM7_Electron_Affinity_ev	5.511
PM7_Ionization_Energy_ev	16.227
PM7_Energy_Gap_ev	10.716
PM7_Global_Hardness_ev	5.358
PM7_Global_Softness_ev	0.1866368047779022
PM7_Chemical_Potential_ev	-10.869
PM7_Electronigativity_ev	10.869
PM7_Back_Donation_Energy_ev	-1.3395
PM7_Electrophilicity_ev	11.024184490481524
OPENEYE_Name	aminomethyleneammonium
SMILES	C(=[NH2+])N
Canonical_SMILES	NC=[NH2]
InChI	1/CH4N2/c2-1-3/h1H,(H3,2,3)/p+1/fCH5N2/h2-3H2/q+1
InChI_3D	1S/CH5N2/c2-1-3/h1H,2-3H2
AuxInfo	1/1/N:1,2,3/E:(2,3)/F:m/E:m/rA:8nCN+NHHHHH/rB:d1;s1;s1;s2;s3;s3;s2;/rC:;-.5,-.866,0;-.5,.866,0;.5,0,0;-.25,-1.299,0;-.25,1.299,0;-1,.866,0;-1,-.866,0;
Duplicates	ChEBI38477_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38477_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38477_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38477_s0_p7.sdf