CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35413_p7 (11519)

Formula CH₇N₂

MW 47.08

InChIKey RTWNYYOXLSILQN-KERIVQIGNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 10

Number_Heavy_Atoms 3

Number_Rings 0

Number_Bonds 9

Rotat_Bonds 0

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.97

logP -1.1552

PSA 53.66

MR 13.5935

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 160.73737

PM7_Total_Energy_ev -582.59021

PM7_Electronic_Energy_ev -1884.43968

PM7_Dipole_Debye 3.70268

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.658

PM7_LUMO_Energy_ev -4.112

PM7_COSMO_Area_square_ang 88.05

PM7_COSMO_Volue_cubic_ang 69.27

PM7_Electron_Affinity_ev 4.112

PM7_Ionization_Energy_ev 15.658

PM7_Energy_Gap_ev 11.546

PM7_Global_Hardness_ev 5.773

PM7_Global_Softness_ev 0.17322016282695304

PM7_Chemical_Potential_ev -9.885

PM7_Electronigativity_ev 9.885

PM7_Back_Donation_Energy_ev -1.44325

PM7_Electrophilicity_ev 8.46295037242335

OPENEYE_Name aminomethylammonium

SMILES C(N)[NH3+]

Canonical_SMILES NC[NH3+]

InChI 1/CH6N2/c2-1-3/h1-3H2/p+1/fCH7N2/h2H/q+1

InChI_3D 1S/CH6N2/c2-1-3/h1-3H2/p+1

AuxInfo 1/1/N:1,2,3/E:(2,3)/F:1,3,2/rA:10nCNN+HHHHHHH/rB:s1;s1;s1;s1;s2;s2;s3;s3;s3;/rC:;-1,0,0;1,0,0;0,-.5,0;0,.5,0;-1.25,-.433,0;-1.25,.433,0;1,.5,0;1.5,0,0;1,-.5,0;

Duplicates ChEBI35413_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35413_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35413_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35413_p7.sdf

Formula	CH₇N₂
MW	47.08
InChIKey	RTWNYYOXLSILQN-KERIVQIGNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	10
Number_Heavy_Atoms	3
Number_Rings	0
Number_Bonds	9
Rotat_Bonds	0
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.97
logP	-1.1552
PSA	53.66
MR	13.5935
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	160.73737
PM7_Total_Energy_ev	-582.59021
PM7_Electronic_Energy_ev	-1884.43968
PM7_Dipole_Debye	3.70268
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.658
PM7_LUMO_Energy_ev	-4.112
PM7_COSMO_Area_square_ang	88.05
PM7_COSMO_Volue_cubic_ang	69.27
PM7_Electron_Affinity_ev	4.112
PM7_Ionization_Energy_ev	15.658
PM7_Energy_Gap_ev	11.546
PM7_Global_Hardness_ev	5.773
PM7_Global_Softness_ev	0.17322016282695304
PM7_Chemical_Potential_ev	-9.885
PM7_Electronigativity_ev	9.885
PM7_Back_Donation_Energy_ev	-1.44325
PM7_Electrophilicity_ev	8.46295037242335
OPENEYE_Name	aminomethylammonium
SMILES	C(N)[NH3+]
Canonical_SMILES	NC[NH3+]
InChI	1/CH6N2/c2-1-3/h1-3H2/p+1/fCH7N2/h2H/q+1
InChI_3D	1S/CH6N2/c2-1-3/h1-3H2/p+1
AuxInfo	1/1/N:1,2,3/E:(2,3)/F:1,3,2/rA:10nCNN+HHHHHHH/rB:s1;s1;s1;s1;s2;s2;s3;s3;s3;/rC:;-1,0,0;1,0,0;0,-.5,0;0,.5,0;-1.25,-.433,0;-1.25,.433,0;1,.5,0;1.5,0,0;1,-.5,0;
Duplicates	ChEBI35413_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35413_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35413_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35413_p7.sdf