CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30969_p7 (9017)

Formula C₂H₆N

MW 44.08

InChIKey NOWKCMXCCJGMRR-KGRNHURPNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 9

Number_Heavy_Atoms 3

Number_Rings 1

Number_Bonds 9

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 -0.51

logP 0.1326

PSA 16.61

MR 17.2934

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 193.0453

PM7_Total_Energy_ev -504.38448

PM7_Electronic_Energy_ev -1617.36199

PM7_Dipole_Debye 2.10307

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -18.634

PM7_LUMO_Energy_ev -4.869

PM7_COSMO_Area_square_ang 85.81

PM7_COSMO_Volue_cubic_ang 67.86

PM7_Electron_Affinity_ev 4.869

PM7_Ionization_Energy_ev 18.634

PM7_Energy_Gap_ev 13.765

PM7_Global_Hardness_ev 6.8825

PM7_Global_Softness_ev 0.1452960406828914

PM7_Chemical_Potential_ev -11.7515

PM7_Electronigativity_ev 11.7515

PM7_Back_Donation_Energy_ev -1.720625

PM7_Electrophilicity_ev 10.032528314565928

OPENEYE_Name aziridin-1-ium

SMILES C1C[NH2+]1

Canonical_SMILES [NH2+]1CC1

InChI 1/C2H5N/c1-2-3-1/h3H,1-2H2/p+1/fC2H6N/h3H/q+1

InChI_3D 1S/C2H5N/c1-2-3-1/h3H,1-2H2/p+1

AuxInfo 1/1/N:1,2,3/E:(1,2)/F:m/E:m/rA:9nCCN+HHHHHH/rB:s1;s1s2;s1;s1;s2;s2;s3;s3;/rC:;1,0,0;.5,.8682,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;.1169,1.1895,0;.8831,1.1895,0;

Duplicates ChEBI30969_p7;ChEBI50929

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30969_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30969_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30969_p7.sdf

Formula	C₂H₆N
MW	44.08
InChIKey	NOWKCMXCCJGMRR-KGRNHURPNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	9
Number_Heavy_Atoms	3
Number_Rings	1
Number_Bonds	9
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	-0.51
logP	0.1326
PSA	16.61
MR	17.2934
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	193.0453
PM7_Total_Energy_ev	-504.38448
PM7_Electronic_Energy_ev	-1617.36199
PM7_Dipole_Debye	2.10307
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-18.634
PM7_LUMO_Energy_ev	-4.869
PM7_COSMO_Area_square_ang	85.81
PM7_COSMO_Volue_cubic_ang	67.86
PM7_Electron_Affinity_ev	4.869
PM7_Ionization_Energy_ev	18.634
PM7_Energy_Gap_ev	13.765
PM7_Global_Hardness_ev	6.8825
PM7_Global_Softness_ev	0.1452960406828914
PM7_Chemical_Potential_ev	-11.7515
PM7_Electronigativity_ev	11.7515
PM7_Back_Donation_Energy_ev	-1.720625
PM7_Electrophilicity_ev	10.032528314565928
OPENEYE_Name	aziridin-1-ium
SMILES	C1C[NH2+]1
Canonical_SMILES	[NH2+]1CC1
InChI	1/C2H5N/c1-2-3-1/h3H,1-2H2/p+1/fC2H6N/h3H/q+1
InChI_3D	1S/C2H5N/c1-2-3-1/h3H,1-2H2/p+1
AuxInfo	1/1/N:1,2,3/E:(1,2)/F:m/E:m/rA:9nCCN+HHHHHH/rB:s1;s1s2;s1;s1;s2;s2;s3;s3;/rC:;1,0,0;.5,.8682,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;.1169,1.1895,0;.8831,1.1895,0;
Duplicates	ChEBI30969_p7;ChEBI50929
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30969_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30969_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30969_p7.sdf