CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195513_s0 (108574)

Formula C₆H₁₄N

MW 100.18

InChIKey LGSSDLSVHUCRFI-RHIXBVLJNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 21

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 2

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 1.35

logP 0.4169

PSA 27.64

MR 32.8071

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 127.90298

PM7_Total_Energy_ev -1106.18038

PM7_Electronic_Energy_ev -5795.72359

PM7_Dipole_Debye 7.8555

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.18

PM7_LUMO_Energy_ev -3.731

PM7_COSMO_Area_square_ang 150.53

PM7_COSMO_Volue_cubic_ang 148.94

PM7_Electron_Affinity_ev 3.731

PM7_Ionization_Energy_ev 15.18

PM7_Energy_Gap_ev 11.449

PM7_Global_Hardness_ev 5.7245

PM7_Global_Softness_ev 0.17468774565464232

PM7_Chemical_Potential_ev -9.4555

PM7_Electronigativity_ev 9.4555

PM7_Back_Donation_Energy_ev -1.431125

PM7_Electrophilicity_ev 7.8091082408944015

OPENEYE_Name [(1~{S},3~{R})-3-methylcyclopentyl]ammonium

SMILES C1CC(CC1C)[NH3+]

Canonical_SMILES C[C@@H]1CC[C@@H](C1)[NH3+]

InChI 1/C6H13N/c1-5-2-3-6(7)4-5/h5-6H,2-4,7H2,1H3/p+1/fC6H14N/h7H/q+1

InChI_3D 1S/C6H13N/c1-5-2-3-6(7)4-5/h5-6H,2-4,7H2,1H3/p+1/t5-,6+/m1/s1

AuxInfo 1/1/N:6,1,2,3,4,5,7/F:m/rA:21cCCCCCCN+HHHHHHHHHHHHHH/rB:s1;;s1s3;s2s3;s4;s5;s1;s1;s2;s2;s3;s3;s4;s5;s6;s6;s6;s7;s7;s7;/rC:;-1.0014,0,0;-.5007,1.5426,0;.3117,.9519,0;-1.3079,.9519,0;1.1882,2.4666,0;-2.9071,.2411,0;.4889,-.1047,0;-.0526,-.4972,0;-.9496,-.4973,0;-1.4907,-.1031,0;-.8361,1.9134,0;-.1665,1.9145,0;.7681,.7478,0;-1.5585,1.3846,0;.7555,2.717,0;1.621,2.2161,0;1.4387,2.8993,0;-2.704,-.2158,0;-3.364,.038,0;-3.1101,.698,0;

Duplicates ChEBI195513_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195513_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195513_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195513_s0.sdf

Formula	C₆H₁₄N
MW	100.18
InChIKey	LGSSDLSVHUCRFI-RHIXBVLJNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	21
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	2
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	1.35
logP	0.4169
PSA	27.64
MR	32.8071
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	127.90298
PM7_Total_Energy_ev	-1106.18038
PM7_Electronic_Energy_ev	-5795.72359
PM7_Dipole_Debye	7.8555
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.18
PM7_LUMO_Energy_ev	-3.731
PM7_COSMO_Area_square_ang	150.53
PM7_COSMO_Volue_cubic_ang	148.94
PM7_Electron_Affinity_ev	3.731
PM7_Ionization_Energy_ev	15.18
PM7_Energy_Gap_ev	11.449
PM7_Global_Hardness_ev	5.7245
PM7_Global_Softness_ev	0.17468774565464232
PM7_Chemical_Potential_ev	-9.4555
PM7_Electronigativity_ev	9.4555
PM7_Back_Donation_Energy_ev	-1.431125
PM7_Electrophilicity_ev	7.8091082408944015
OPENEYE_Name	[(1~{S},3~{R})-3-methylcyclopentyl]ammonium
SMILES	C1CC(CC1C)[NH3+]
Canonical_SMILES	C[C@@H]1CC[C@@H](C1)[NH3+]
InChI	1/C6H13N/c1-5-2-3-6(7)4-5/h5-6H,2-4,7H2,1H3/p+1/fC6H14N/h7H/q+1
InChI_3D	1S/C6H13N/c1-5-2-3-6(7)4-5/h5-6H,2-4,7H2,1H3/p+1/t5-,6+/m1/s1
AuxInfo	1/1/N:6,1,2,3,4,5,7/F:m/rA:21cCCCCCCN+HHHHHHHHHHHHHH/rB:s1;;s1s3;s2s3;s4;s5;s1;s1;s2;s2;s3;s3;s4;s5;s6;s6;s6;s7;s7;s7;/rC:;-1.0014,0,0;-.5007,1.5426,0;.3117,.9519,0;-1.3079,.9519,0;1.1882,2.4666,0;-2.9071,.2411,0;.4889,-.1047,0;-.0526,-.4972,0;-.9496,-.4973,0;-1.4907,-.1031,0;-.8361,1.9134,0;-.1665,1.9145,0;.7681,.7478,0;-1.5585,1.3846,0;.7555,2.717,0;1.621,2.2161,0;1.4387,2.8993,0;-2.704,-.2158,0;-3.364,.038,0;-3.1101,.698,0;
Duplicates	ChEBI195513_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195513_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195513_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195513_s0.sdf