CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195387_s0 (108493)

Formula C₇H₁₆N

MW 114.21

InChIKey FEUISMYEFPANSS-GGMUOWPHNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 24

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 24

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 1.85

logP 0.807

PSA 27.64

MR 37.6141

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 118.94479

PM7_Total_Energy_ev -1256.29694

PM7_Electronic_Energy_ev -7104.73296

PM7_Dipole_Debye 8.23799

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.921

PM7_LUMO_Energy_ev -3.652

PM7_COSMO_Area_square_ang 164.89

PM7_COSMO_Volue_cubic_ang 169.54

PM7_Electron_Affinity_ev 3.652

PM7_Ionization_Energy_ev 14.921

PM7_Energy_Gap_ev 11.269

PM7_Global_Hardness_ev 5.6345

PM7_Global_Softness_ev 0.17747803709290974

PM7_Chemical_Potential_ev -9.2865

PM7_Electronigativity_ev 9.2865

PM7_Back_Donation_Energy_ev -1.408625

PM7_Electrophilicity_ev 7.652771519211997

OPENEYE_Name [(1~{S},2~{S})-2-methylcyclohexyl]ammonium

SMILES C1CCC(C(C1)C)[NH3+]

Canonical_SMILES C[C@H]1CCCC[C@@H]1[NH3+]

InChI 1/C7H15N/c1-6-4-2-3-5-7(6)8/h6-7H,2-5,8H2,1H3/p+1/fC7H16N/h8H/q+1

InChI_3D 1S/C7H15N/c1-6-4-2-3-5-7(6)8/h6-7H,2-5,8H2,1H3/p+1/t6-,7-/m0/s1

AuxInfo 1/1/N:7,1,2,3,4,5,6,8/F:m/rA:24cCCCCCCCN+HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s5;s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.4725,3.1448,0;-1.1275,3.3488,0;.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;1.3597,1.4149,0;.3221,2.3928,0;1.9417,2.9719,0;1.0033,3.3177,0;1.6454,3.614,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;

Duplicates ChEBI195387_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195387_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195387_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195387_s0.sdf

Formula	C₇H₁₆N
MW	114.21
InChIKey	FEUISMYEFPANSS-GGMUOWPHNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	24
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	24
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	1.85
logP	0.807
PSA	27.64
MR	37.6141
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	118.94479
PM7_Total_Energy_ev	-1256.29694
PM7_Electronic_Energy_ev	-7104.73296
PM7_Dipole_Debye	8.23799
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.921
PM7_LUMO_Energy_ev	-3.652
PM7_COSMO_Area_square_ang	164.89
PM7_COSMO_Volue_cubic_ang	169.54
PM7_Electron_Affinity_ev	3.652
PM7_Ionization_Energy_ev	14.921
PM7_Energy_Gap_ev	11.269
PM7_Global_Hardness_ev	5.6345
PM7_Global_Softness_ev	0.17747803709290974
PM7_Chemical_Potential_ev	-9.2865
PM7_Electronigativity_ev	9.2865
PM7_Back_Donation_Energy_ev	-1.408625
PM7_Electrophilicity_ev	7.652771519211997
OPENEYE_Name	[(1~{S},2~{S})-2-methylcyclohexyl]ammonium
SMILES	C1CCC(C(C1)C)[NH3+]
Canonical_SMILES	C[C@H]1CCCC[C@@H]1[NH3+]
InChI	1/C7H15N/c1-6-4-2-3-5-7(6)8/h6-7H,2-5,8H2,1H3/p+1/fC7H16N/h8H/q+1
InChI_3D	1S/C7H15N/c1-6-4-2-3-5-7(6)8/h6-7H,2-5,8H2,1H3/p+1/t6-,7-/m0/s1
AuxInfo	1/1/N:7,1,2,3,4,5,6,8/F:m/rA:24cCCCCCCCN+HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s5;s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.4725,3.1448,0;-1.1275,3.3488,0;.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;1.3597,1.4149,0;.3221,2.3928,0;1.9417,2.9719,0;1.0033,3.3177,0;1.6454,3.614,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;
Duplicates	ChEBI195387_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195387_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195387_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195387_s0.sdf