CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195456_s0 (108529)

Formula C₅H₁₄N

MW 88.17

InChIKey IGEIPFLJVCPEKU-BMZATXLMNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 20

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 1

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 1.48

logP 0.4169

PSA 27.64

MR 30.1141

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 120.74348

PM7_Total_Energy_ev -983.40309

PM7_Electronic_Energy_ev -4746.64648

PM7_Dipole_Debye 6.98725

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.427

PM7_LUMO_Energy_ev -3.789

PM7_COSMO_Area_square_ang 149.6

PM7_COSMO_Volue_cubic_ang 141.5

PM7_Electron_Affinity_ev 3.789

PM7_Ionization_Energy_ev 15.427

PM7_Energy_Gap_ev 11.638

PM7_Global_Hardness_ev 5.819

PM7_Global_Softness_ev 0.17185083347654237

PM7_Chemical_Potential_ev -9.608

PM7_Electronigativity_ev 9.608

PM7_Back_Donation_Energy_ev -1.45475

PM7_Electrophilicity_ev 7.9320900498367415

OPENEYE_Name [(1~{R})-1-methylbutyl]ammonium

SMILES CCCC(C)[NH3+]

Canonical_SMILES CCC[C@H]([NH3+])C

InChI 1/C5H13N/c1-3-4-5(2)6/h5H,3-4,6H2,1-2H3/p+1/fC5H14N/h6H/q+1

InChI_3D 1S/C5H13N/c1-3-4-5(2)6/h5H,3-4,6H2,1-2H3/p+1/t5-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6/F:m/rA:20cCCCCCN+HHHHHHHHHHHHHH/rB:;s1;s3;s2s4;s5;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s6;s6;s6;/rC:;0,4,0;0,1,0;0,2,0;0,3,0;-1,3,0;.5,0,0;0,-.5,0;-.5,0,0;.5,4,0;-.5,4,0;0,4.5,0;-.5,1,0;.5,1,0;.5,2,0;-.5,2,0;.5,3,0;-1,3.5,0;-1,2.5,0;-1.5,3,0;

Duplicates ChEBI195456_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195456_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195456_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195456_s0.sdf

Formula	C₅H₁₄N
MW	88.17
InChIKey	IGEIPFLJVCPEKU-BMZATXLMNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	20
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	1
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	1.48
logP	0.4169
PSA	27.64
MR	30.1141
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	120.74348
PM7_Total_Energy_ev	-983.40309
PM7_Electronic_Energy_ev	-4746.64648
PM7_Dipole_Debye	6.98725
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.427
PM7_LUMO_Energy_ev	-3.789
PM7_COSMO_Area_square_ang	149.6
PM7_COSMO_Volue_cubic_ang	141.5
PM7_Electron_Affinity_ev	3.789
PM7_Ionization_Energy_ev	15.427
PM7_Energy_Gap_ev	11.638
PM7_Global_Hardness_ev	5.819
PM7_Global_Softness_ev	0.17185083347654237
PM7_Chemical_Potential_ev	-9.608
PM7_Electronigativity_ev	9.608
PM7_Back_Donation_Energy_ev	-1.45475
PM7_Electrophilicity_ev	7.9320900498367415
OPENEYE_Name	[(1~{R})-1-methylbutyl]ammonium
SMILES	CCCC(C)[NH3+]
Canonical_SMILES	CCC[C@H]([NH3+])C
InChI	1/C5H13N/c1-3-4-5(2)6/h5H,3-4,6H2,1-2H3/p+1/fC5H14N/h6H/q+1
InChI_3D	1S/C5H13N/c1-3-4-5(2)6/h5H,3-4,6H2,1-2H3/p+1/t5-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6/F:m/rA:20cCCCCCN+HHHHHHHHHHHHHH/rB:;s1;s3;s2s4;s5;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s6;s6;s6;/rC:;0,4,0;0,1,0;0,2,0;0,3,0;-1,3,0;.5,0,0;0,-.5,0;-.5,0,0;.5,4,0;-.5,4,0;0,4.5,0;-.5,1,0;.5,1,0;.5,2,0;-.5,2,0;.5,3,0;-1,3.5,0;-1,2.5,0;-1.5,3,0;
Duplicates	ChEBI195456_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195456_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195456_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195456_s0.sdf