CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8025_m2_p7 (3584)

Formula C₄H₁₂N

MW 74.15

InChIKey YBRBMKDOPFTVDT-LXAGPZILNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 17

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 0

Unbranched_Chain 1

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 0.88

logP 0.0268

PSA 27.64

MR 25.3451

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 121.27505

PM7_Total_Energy_ev -833.64266

PM7_Electronic_Energy_ev -3779.95852

PM7_Dipole_Debye 4.81031

PM7_Point_Group C3v

PM7_HOMO_Energy_ev -16.984

PM7_LUMO_Energy_ev -3.711

PM7_COSMO_Area_square_ang 128.27

PM7_COSMO_Volue_cubic_ang 121.91

PM7_Electron_Affinity_ev 3.711

PM7_Ionization_Energy_ev 16.984

PM7_Energy_Gap_ev 13.273

PM7_Global_Hardness_ev 6.6365

PM7_Global_Softness_ev 0.150681835304754

PM7_Chemical_Potential_ev -10.3475

PM7_Electronigativity_ev 10.3475

PM7_Back_Donation_Energy_ev -1.659125

PM7_Electrophilicity_ev 8.066809029608981

OPENEYE_Name ~{tert}-butylammonium

SMILES CC(C)(C)[NH3+]

Canonical_SMILES CC([NH3+])(C)C

InChI 1/C4H11N/c1-4(2,3)5/h5H2,1-3H3/p+1/fC4H12N/h5H/q+1

InChI_3D 1S/C4H11N/c1-4(2,3)5/h5H2,1-3H3/p+1

AuxInfo 1/1/N:1,2,3,4,5/E:(1,2,3)/F:m/E:m/rA:17nCCCCN+HHHHHHHHHHHH/rB:;;s1s2s3;s4;s1;s1;s1;s2;s2;s2;s3;s3;s3;s5;s5;s5;/rC:;-1,1,0;1,1,0;0,1,0;0,2,0;.5,0,0;0,-.5,0;-.5,0,0;-1,1.5,0;-1,.5,0;-1.5,1,0;1,.5,0;1,1.5,0;1.5,1,0;-.5,2,0;0,2.5,0;.5,2,0;

Duplicates ChEBI8025_m2_p7;ChEBI44639_p7;ChEBI224366

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8025_m2_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8025_m2_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8025_m2_p7.sdf

Formula	C₄H₁₂N
MW	74.15
InChIKey	YBRBMKDOPFTVDT-LXAGPZILNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	17
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	0
Unbranched_Chain	1
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	0.88
logP	0.0268
PSA	27.64
MR	25.3451
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	121.27505
PM7_Total_Energy_ev	-833.64266
PM7_Electronic_Energy_ev	-3779.95852
PM7_Dipole_Debye	4.81031
PM7_Point_Group	C3v
PM7_HOMO_Energy_ev	-16.984
PM7_LUMO_Energy_ev	-3.711
PM7_COSMO_Area_square_ang	128.27
PM7_COSMO_Volue_cubic_ang	121.91
PM7_Electron_Affinity_ev	3.711
PM7_Ionization_Energy_ev	16.984
PM7_Energy_Gap_ev	13.273
PM7_Global_Hardness_ev	6.6365
PM7_Global_Softness_ev	0.150681835304754
PM7_Chemical_Potential_ev	-10.3475
PM7_Electronigativity_ev	10.3475
PM7_Back_Donation_Energy_ev	-1.659125
PM7_Electrophilicity_ev	8.066809029608981
OPENEYE_Name	~{tert}-butylammonium
SMILES	CC(C)(C)[NH3+]
Canonical_SMILES	CC([NH3+])(C)C
InChI	1/C4H11N/c1-4(2,3)5/h5H2,1-3H3/p+1/fC4H12N/h5H/q+1
InChI_3D	1S/C4H11N/c1-4(2,3)5/h5H2,1-3H3/p+1
AuxInfo	1/1/N:1,2,3,4,5/E:(1,2,3)/F:m/E:m/rA:17nCCCCN+HHHHHHHHHHHH/rB:;;s1s2s3;s4;s1;s1;s1;s2;s2;s2;s3;s3;s3;s5;s5;s5;/rC:;-1,1,0;1,1,0;0,1,0;0,2,0;.5,0,0;0,-.5,0;-.5,0,0;-1,1.5,0;-1,.5,0;-1.5,1,0;1,.5,0;1,1.5,0;1.5,1,0;-.5,2,0;0,2.5,0;.5,2,0;
Duplicates	ChEBI8025_m2_p7;ChEBI44639_p7;ChEBI224366
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8025_m2_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8025_m2_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8025_m2_p7.sdf