CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15862_p7 (5230)

Formula C₂H₈N

MW 46.09

InChIKey QUSNBJAOOMFDIB-SRKGQADONA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 11

Number_Heavy_Atoms 3

Number_Rings 0

Number_Bonds 10

Rotat_Bonds 0

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP -0.05

logP -0.7518

PSA 27.64

MR 15.6931

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 142.30681

PM7_Total_Energy_ev -533.23824

PM7_Electronic_Energy_ev -1827.64335

PM7_Dipole_Debye 4.32937

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -17.553

PM7_LUMO_Energy_ev -4.195

PM7_COSMO_Area_square_ang 93.3

PM7_COSMO_Volue_cubic_ang 75.57

PM7_Electron_Affinity_ev 4.195

PM7_Ionization_Energy_ev 17.553

PM7_Energy_Gap_ev 13.358

PM7_Global_Hardness_ev 6.679

PM7_Global_Softness_ev 0.14972301242701003

PM7_Chemical_Potential_ev -10.874

PM7_Electronigativity_ev 10.874

PM7_Back_Donation_Energy_ev -1.66975

PM7_Electrophilicity_ev 8.851914657882917

OPENEYE_Name ethylammonium

SMILES CC[NH3+]

Canonical_SMILES CC[NH3+]

InChI 1/C2H7N/c1-2-3/h2-3H2,1H3/p+1/fC2H8N/h3H/q+1

InChI_3D 1S/C2H7N/c1-2-3/h2-3H2,1H3/p+1

AuxInfo 1/1/N:1,2,3/F:m/rA:11nCCN+HHHHHHHH/rB:s1;s2;s1;s1;s1;s2;s2;s3;s3;s3;/rC:;0,1,0;1,1,0;.5,0,0;0,-.5,0;-.5,0,0;0,1.5,0;-.5,1,0;1,1.5,0;1,.5,0;1.5,1,0;

Duplicates ChEBI15862_p7;ChEBI63879_m2;ChEBI63880_m2;ChEBI63881_m2;ChEBI63882_m2;ChEBI63883_m2;ChEBI63884_m2;ChEBI63885_m2;ChEBI566789

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15862_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15862_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15862_p7.sdf

Formula	C₂H₈N
MW	46.09
InChIKey	QUSNBJAOOMFDIB-SRKGQADONA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	11
Number_Heavy_Atoms	3
Number_Rings	0
Number_Bonds	10
Rotat_Bonds	0
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	-0.05
logP	-0.7518
PSA	27.64
MR	15.6931
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	142.30681
PM7_Total_Energy_ev	-533.23824
PM7_Electronic_Energy_ev	-1827.64335
PM7_Dipole_Debye	4.32937
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-17.553
PM7_LUMO_Energy_ev	-4.195
PM7_COSMO_Area_square_ang	93.3
PM7_COSMO_Volue_cubic_ang	75.57
PM7_Electron_Affinity_ev	4.195
PM7_Ionization_Energy_ev	17.553
PM7_Energy_Gap_ev	13.358
PM7_Global_Hardness_ev	6.679
PM7_Global_Softness_ev	0.14972301242701003
PM7_Chemical_Potential_ev	-10.874
PM7_Electronigativity_ev	10.874
PM7_Back_Donation_Energy_ev	-1.66975
PM7_Electrophilicity_ev	8.851914657882917
OPENEYE_Name	ethylammonium
SMILES	CC[NH3+]
Canonical_SMILES	CC[NH3+]
InChI	1/C2H7N/c1-2-3/h2-3H2,1H3/p+1/fC2H8N/h3H/q+1
InChI_3D	1S/C2H7N/c1-2-3/h2-3H2,1H3/p+1
AuxInfo	1/1/N:1,2,3/F:m/rA:11nCCN+HHHHHHHH/rB:s1;s2;s1;s1;s1;s2;s2;s3;s3;s3;/rC:;0,1,0;1,1,0;.5,0,0;0,-.5,0;-.5,0,0;0,1.5,0;-.5,1,0;1,1.5,0;1,.5,0;1.5,1,0;
Duplicates	ChEBI15862_p7;ChEBI63879_m2;ChEBI63880_m2;ChEBI63881_m2;ChEBI63882_m2;ChEBI63883_m2;ChEBI63884_m2;ChEBI63885_m2;ChEBI566789
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15862_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15862_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15862_p7.sdf