CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195515_s0 (108576)

Formula C₈H₁₈N

MW 128.24

InChIKey XBWOPGDJMAJJDG-UJHXWPEDNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 27

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 27

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 2.34

logP 1.1971

PSA 27.64

MR 42.4211

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 114.92476

PM7_Total_Energy_ev -1406.2061

PM7_Electronic_Energy_ev -8441.74593

PM7_Dipole_Debye 9.38918

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.394

PM7_LUMO_Energy_ev -3.622

PM7_COSMO_Area_square_ang 180.84

PM7_COSMO_Volue_cubic_ang 189.26

PM7_Electron_Affinity_ev 3.622

PM7_Ionization_Energy_ev 14.394

PM7_Energy_Gap_ev 10.772

PM7_Global_Hardness_ev 5.386

PM7_Global_Softness_ev 0.18566654288897141

PM7_Chemical_Potential_ev -9.008

PM7_Electronigativity_ev 9.008

PM7_Back_Donation_Energy_ev -1.3465

PM7_Electrophilicity_ev 7.532868919420721

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

SMILES C1CCC(CC1)C(C)[NH3+]

Canonical_SMILES C[C@H](C1CCCCC1)[NH3+]

InChI 1/C8H17N/c1-7(9)8-5-3-2-4-6-8/h7-8H,2-6,9H2,1H3/p+1/fC8H18N/h9H/q+1

InChI_3D 1S/C8H17N/c1-7(9)8-5-3-2-4-6-8/h7-8H,2-6,9H2,1H3/p+1/t7-/m1/s1

AuxInfo 1/1/N:7,1,2,3,4,5,8,6,9/E:(3,4)(5,6)/F:m/E:m/rA:27cCCCCCCCCN+HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;;s6s7;s8;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s9;s9;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-.3627,3.9931,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-2.094,4.4959,0;-1.5099,3.0266,0;-.0406,3.6107,0;-.6849,4.3754,0;.0197,4.3152,0;

Duplicates ChEBI195515_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195515_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195515_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195515_s0.sdf

Formula	C₈H₁₈N
MW	128.24
InChIKey	XBWOPGDJMAJJDG-UJHXWPEDNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	27
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	27
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	2.34
logP	1.1971
PSA	27.64
MR	42.4211
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	114.92476
PM7_Total_Energy_ev	-1406.2061
PM7_Electronic_Energy_ev	-8441.74593
PM7_Dipole_Debye	9.38918
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.394
PM7_LUMO_Energy_ev	-3.622
PM7_COSMO_Area_square_ang	180.84
PM7_COSMO_Volue_cubic_ang	189.26
PM7_Electron_Affinity_ev	3.622
PM7_Ionization_Energy_ev	14.394
PM7_Energy_Gap_ev	10.772
PM7_Global_Hardness_ev	5.386
PM7_Global_Softness_ev	0.18566654288897141
PM7_Chemical_Potential_ev	-9.008
PM7_Electronigativity_ev	9.008
PM7_Back_Donation_Energy_ev	-1.3465
PM7_Electrophilicity_ev	7.532868919420721
OPENEYE_Name	[(1~{R})-1-cyclohexylethyl]ammonium
SMILES	C1CCC(CC1)C(C)[NH3+]
Canonical_SMILES	C[C@H](C1CCCCC1)[NH3+]
InChI	1/C8H17N/c1-7(9)8-5-3-2-4-6-8/h7-8H,2-6,9H2,1H3/p+1/fC8H18N/h9H/q+1
InChI_3D	1S/C8H17N/c1-7(9)8-5-3-2-4-6-8/h7-8H,2-6,9H2,1H3/p+1/t7-/m1/s1
AuxInfo	1/1/N:7,1,2,3,4,5,8,6,9/E:(3,4)(5,6)/F:m/E:m/rA:27cCCCCCCCCN+HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;;s6s7;s8;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s9;s9;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-.3627,3.9931,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-2.094,4.4959,0;-1.5099,3.0266,0;-.0406,3.6107,0;-.6849,4.3754,0;.0197,4.3152,0;
Duplicates	ChEBI195515_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195515_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195515_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195515_s0.sdf