CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30970_p7_t0 (9020)

Formula C₂H₄N

MW 42.06

InChIKey ZHKJHQBOAJQXQR-RXZIAMSZNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 7

Number_Heavy_Atoms 3

Number_Rings 1

Number_Bonds 7

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP -0.6

logP 0.6038

PSA 16.61

MR 16.8194

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 304.678

PM7_Total_Energy_ev -472.88583

PM7_Electronic_Energy_ev -1370.8233

PM7_Dipole_Debye 2.63563

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -16.949

PM7_LUMO_Energy_ev -7.362

PM7_COSMO_Area_square_ang 80.36

PM7_COSMO_Volue_cubic_ang 62.68

PM7_Electron_Affinity_ev 7.362

PM7_Ionization_Energy_ev 16.949

PM7_Energy_Gap_ev 9.587

PM7_Global_Hardness_ev 4.7935

PM7_Global_Softness_ev 0.20861583394179617

PM7_Chemical_Potential_ev -12.1555

PM7_Electronigativity_ev 12.1555

PM7_Back_Donation_Energy_ev -1.198375

PM7_Electrophilicity_ev 15.412139381454052

OPENEYE_Name 1~{H}-azirin-1-ium

SMILES C1=C[NH2+]1

Canonical_SMILES [NH2+]1C=C1

InChI 1/C2H3N/c1-2-3-1/h1-3H/p+1/fC2H4N/h3H/q+1

InChI_3D 1S/C2H3N/c1-2-3-1/h1-3H/p+1

AuxInfo 1/1/N:1,2,3/E:(1,2)/F:m/E:m/rA:7nCCN+HHHH/rB:d1;s1s2;s1;s2;s3;s3;/rC:;1,0,0;.5,.8682,0;-.4329,-.2502,0;1.4329,-.2502,0;.1169,1.1895,0;.8831,1.1895,0;

Duplicates ChEBI30970_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30970_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30970_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30970_p7_t0.sdf

Formula	C₂H₄N
MW	42.06
InChIKey	ZHKJHQBOAJQXQR-RXZIAMSZNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	7
Number_Heavy_Atoms	3
Number_Rings	1
Number_Bonds	7
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	-0.6
logP	0.6038
PSA	16.61
MR	16.8194
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	304.678
PM7_Total_Energy_ev	-472.88583
PM7_Electronic_Energy_ev	-1370.8233
PM7_Dipole_Debye	2.63563
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-16.949
PM7_LUMO_Energy_ev	-7.362
PM7_COSMO_Area_square_ang	80.36
PM7_COSMO_Volue_cubic_ang	62.68
PM7_Electron_Affinity_ev	7.362
PM7_Ionization_Energy_ev	16.949
PM7_Energy_Gap_ev	9.587
PM7_Global_Hardness_ev	4.7935
PM7_Global_Softness_ev	0.20861583394179617
PM7_Chemical_Potential_ev	-12.1555
PM7_Electronigativity_ev	12.1555
PM7_Back_Donation_Energy_ev	-1.198375
PM7_Electrophilicity_ev	15.412139381454052
OPENEYE_Name	1~{H}-azirin-1-ium
SMILES	C1=C[NH2+]1
Canonical_SMILES	[NH2+]1C=C1
InChI	1/C2H3N/c1-2-3-1/h1-3H/p+1/fC2H4N/h3H/q+1
InChI_3D	1S/C2H3N/c1-2-3-1/h1-3H/p+1
AuxInfo	1/1/N:1,2,3/E:(1,2)/F:m/E:m/rA:7nCCN+HHHH/rB:d1;s1s2;s1;s2;s3;s3;/rC:;1,0,0;.5,.8682,0;-.4329,-.2502,0;1.4329,-.2502,0;.1169,1.1895,0;.8831,1.1895,0;
Duplicates	ChEBI30970_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30970_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30970_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30970_p7_t0.sdf