CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195480_s0 (108547)

Formula C₅H₁₄N

MW 88.17

InChIKey JOZZAIIGWFLONA-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 1

Unbranched_Chain 1

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 1.24

logP 0.2728

PSA 27.64

MR 30.1141

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 120.5503

PM7_Total_Energy_ev -983.40686

PM7_Electronic_Energy_ev -4852.3435

PM7_Dipole_Debye 6.64066

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.836

PM7_LUMO_Energy_ev -3.765

PM7_COSMO_Area_square_ang 145.4

PM7_COSMO_Volue_cubic_ang 142.3

PM7_Electron_Affinity_ev 3.765

PM7_Ionization_Energy_ev 15.836

PM7_Energy_Gap_ev 12.071

PM7_Global_Hardness_ev 6.0355

PM7_Global_Softness_ev 0.16568635572860574

PM7_Chemical_Potential_ev -9.8005

PM7_Electronigativity_ev 9.8005

PM7_Back_Donation_Energy_ev -1.508875

PM7_Electrophilicity_ev 7.957070685941512

OPENEYE_Name [(1~{R})-1,2-dimethylpropyl]ammonium

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

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

InChI 1/C5H13N/c1-4(2)5(3)6/h4-5H,6H2,1-3H3/p+1/fC5H14N/h6H/q+1

InChI_3D 1S/C5H13N/c1-4(2)5(3)6/h4-5H,6H2,1-3H3/p+1/t5-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6/E:(1,2)/F:m/E:m/rA:20cCCCCCN+HHHHHHHHHHHHHH/rB:;;s1s2;s3s4;s5;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s5;s6;s6;s6;/rC:;1,1,0;-2,1,0;0,1,0;-1,1,0;-1,2,0;.5,0,0;0,-.5,0;-.5,0,0;1,1.5,0;1,.5,0;1.5,1,0;-2,.5,0;-2,1.5,0;-2.5,1,0;0,1.5,0;-1,.5,0;-1.5,2,0;-.5,2,0;-1,2.5,0;

Duplicates ChEBI195480_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195480_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195480_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195480_s0.sdf

Formula	C₅H₁₄N
MW	88.17
InChIKey	JOZZAIIGWFLONA-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	1
Unbranched_Chain	1
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	1.24
logP	0.2728
PSA	27.64
MR	30.1141
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	120.5503
PM7_Total_Energy_ev	-983.40686
PM7_Electronic_Energy_ev	-4852.3435
PM7_Dipole_Debye	6.64066
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.836
PM7_LUMO_Energy_ev	-3.765
PM7_COSMO_Area_square_ang	145.4
PM7_COSMO_Volue_cubic_ang	142.3
PM7_Electron_Affinity_ev	3.765
PM7_Ionization_Energy_ev	15.836
PM7_Energy_Gap_ev	12.071
PM7_Global_Hardness_ev	6.0355
PM7_Global_Softness_ev	0.16568635572860574
PM7_Chemical_Potential_ev	-9.8005
PM7_Electronigativity_ev	9.8005
PM7_Back_Donation_Energy_ev	-1.508875
PM7_Electrophilicity_ev	7.957070685941512
OPENEYE_Name	[(1~{R})-1,2-dimethylpropyl]ammonium
SMILES	CC(C)C(C)[NH3+]
Canonical_SMILES	C[C@H](C(C)C)[NH3+]
InChI	1/C5H13N/c1-4(2)5(3)6/h4-5H,6H2,1-3H3/p+1/fC5H14N/h6H/q+1
InChI_3D	1S/C5H13N/c1-4(2)5(3)6/h4-5H,6H2,1-3H3/p+1/t5-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6/E:(1,2)/F:m/E:m/rA:20cCCCCCN+HHHHHHHHHHHHHH/rB:;;s1s2;s3s4;s5;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s5;s6;s6;s6;/rC:;1,1,0;-2,1,0;0,1,0;-1,1,0;-1,2,0;.5,0,0;0,-.5,0;-.5,0,0;1,1.5,0;1,.5,0;1.5,1,0;-2,.5,0;-2,1.5,0;-2.5,1,0;0,1.5,0;-1,.5,0;-1.5,2,0;-.5,2,0;-1,2.5,0;
Duplicates	ChEBI195480_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195480_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195480_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195480_s0.sdf