CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195482_s0 (108549)

Formula C₅H₁₄N

MW 88.17

InChIKey VJROPLWGFCORRM-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 2

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 1.2

logP 0.2744

PSA 27.64

MR 30.1141

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 124.13461

PM7_Total_Energy_ev -983.24912

PM7_Electronic_Energy_ev -4836.98258

PM7_Dipole_Debye 7.25194

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.598

PM7_LUMO_Energy_ev -3.878

PM7_COSMO_Area_square_ang 145.14

PM7_COSMO_Volue_cubic_ang 141.48

PM7_Electron_Affinity_ev 3.878

PM7_Ionization_Energy_ev 15.598

PM7_Energy_Gap_ev 11.72

PM7_Global_Hardness_ev 5.86

PM7_Global_Softness_ev 0.17064846416382254

PM7_Chemical_Potential_ev -9.738

PM7_Electronigativity_ev 9.738

PM7_Back_Donation_Energy_ev -1.465

PM7_Electrophilicity_ev 8.091181228668942

OPENEYE_Name [(2~{R})-2-methylbutyl]ammonium

SMILES CCC(C)C[NH3+]

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

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

InChI_3D 1S/C5H13N/c1-3-5(2)4-6/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;;s2s3s4;s4;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s6;s6;s6;/rC:;2,1,0;1,0,0;2,-1,0;2,0,0;2,-2,0;0,-.5,0;0,.5,0;-.5,0,0;2.5,1,0;1.5,1,0;2,1.5,0;1,.5,0;1,-.5,0;2.5,-1,0;1.5,-1,0;2.5,0,0;2.5,-2,0;1.5,-2,0;2,-2.5,0;

Duplicates ChEBI195482_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195482_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195482_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195482_s0.sdf

Formula	C₅H₁₄N
MW	88.17
InChIKey	VJROPLWGFCORRM-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	2
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	1.2
logP	0.2744
PSA	27.64
MR	30.1141
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	124.13461
PM7_Total_Energy_ev	-983.24912
PM7_Electronic_Energy_ev	-4836.98258
PM7_Dipole_Debye	7.25194
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.598
PM7_LUMO_Energy_ev	-3.878
PM7_COSMO_Area_square_ang	145.14
PM7_COSMO_Volue_cubic_ang	141.48
PM7_Electron_Affinity_ev	3.878
PM7_Ionization_Energy_ev	15.598
PM7_Energy_Gap_ev	11.72
PM7_Global_Hardness_ev	5.86
PM7_Global_Softness_ev	0.17064846416382254
PM7_Chemical_Potential_ev	-9.738
PM7_Electronigativity_ev	9.738
PM7_Back_Donation_Energy_ev	-1.465
PM7_Electrophilicity_ev	8.091181228668942
OPENEYE_Name	[(2~{R})-2-methylbutyl]ammonium
SMILES	CCC(C)C[NH3+]
Canonical_SMILES	CC[C@H](C[NH3+])C
InChI	1/C5H13N/c1-3-5(2)4-6/h5H,3-4,6H2,1-2H3/p+1/fC5H14N/h6H/q+1
InChI_3D	1S/C5H13N/c1-3-5(2)4-6/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;;s2s3s4;s4;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s6;s6;s6;/rC:;2,1,0;1,0,0;2,-1,0;2,0,0;2,-2,0;0,-.5,0;0,.5,0;-.5,0,0;2.5,1,0;1.5,1,0;2,1.5,0;1,.5,0;1,-.5,0;2.5,-1,0;1.5,-1,0;2.5,0,0;2.5,-2,0;1.5,-2,0;2,-2.5,0;
Duplicates	ChEBI195482_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195482_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195482_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195482_s0.sdf