CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194718_m2_p7 (107895)

Formula C₇H₁₆N

MW 114.21

InChIKey CDODDZJCEADUQQ-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 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.79

logP 1.939

PSA 16.61

MR 41.0684

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 120.8123

PM7_Total_Energy_ev -1256.2169

PM7_Electronic_Energy_ev -7204.10556

PM7_Dipole_Debye 5.87781

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.446

PM7_LUMO_Energy_ev -3.75

PM7_COSMO_Area_square_ang 162.78

PM7_COSMO_Volue_cubic_ang 170.54

PM7_Electron_Affinity_ev 3.75

PM7_Ionization_Energy_ev 15.446

PM7_Energy_Gap_ev 11.696

PM7_Global_Hardness_ev 5.848

PM7_Global_Softness_ev 0.17099863201094392

PM7_Chemical_Potential_ev -9.598

PM7_Electronigativity_ev 9.598

PM7_Back_Donation_Energy_ev -1.462

PM7_Electrophilicity_ev 7.876334131326949

OPENEYE_Name 3,3-dimethylpiperidin-1-ium

SMILES C1CC(C[NH2+]C1)(C)C

Canonical_SMILES CC1(C)CCC[NH2+]C1

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

InChI_3D 1S/C7H15N/c1-7(2)4-3-5-8-6-7/h8H,3-6H2,1-2H3/p+1

AuxInfo 1/1/N:6,7,1,2,3,4,5,8/E:(1,2)/F:m/E:m/rA:24nCCCCCCCN+HHHHHHHHHHHHHHHH/rB:s1;s1;;s2s4;s5;s5;s3s4;s1;s1;s2;s2;s3;s3;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;2.5912,.7997,0;1.4629,-1.1481,0;0,2.0104,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;2.6776,.3072,0;3.0837,.8861,0;2.5049,1.2922,0;1.933,-.978,0;.9927,-1.3182,0;1.633,-1.6183,0;-.3221,2.3928,0;.3221,2.3928,0;

Duplicates ChEBI194718_m2_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194718_m2_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194718_m2_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194718_m2_p7.sdf

Formula	C₇H₁₆N
MW	114.21
InChIKey	CDODDZJCEADUQQ-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	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.79
logP	1.939
PSA	16.61
MR	41.0684
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	120.8123
PM7_Total_Energy_ev	-1256.2169
PM7_Electronic_Energy_ev	-7204.10556
PM7_Dipole_Debye	5.87781
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.446
PM7_LUMO_Energy_ev	-3.75
PM7_COSMO_Area_square_ang	162.78
PM7_COSMO_Volue_cubic_ang	170.54
PM7_Electron_Affinity_ev	3.75
PM7_Ionization_Energy_ev	15.446
PM7_Energy_Gap_ev	11.696
PM7_Global_Hardness_ev	5.848
PM7_Global_Softness_ev	0.17099863201094392
PM7_Chemical_Potential_ev	-9.598
PM7_Electronigativity_ev	9.598
PM7_Back_Donation_Energy_ev	-1.462
PM7_Electrophilicity_ev	7.876334131326949
OPENEYE_Name	3,3-dimethylpiperidin-1-ium
SMILES	C1CC(C[NH2+]C1)(C)C
Canonical_SMILES	CC1(C)CCC[NH2+]C1
InChI	1/C7H15N/c1-7(2)4-3-5-8-6-7/h8H,3-6H2,1-2H3/p+1/fC7H16N/h8H/q+1
InChI_3D	1S/C7H15N/c1-7(2)4-3-5-8-6-7/h8H,3-6H2,1-2H3/p+1
AuxInfo	1/1/N:6,7,1,2,3,4,5,8/E:(1,2)/F:m/E:m/rA:24nCCCCCCCN+HHHHHHHHHHHHHHHH/rB:s1;s1;;s2s4;s5;s5;s3s4;s1;s1;s2;s2;s3;s3;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;2.5912,.7997,0;1.4629,-1.1481,0;0,2.0104,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;2.6776,.3072,0;3.0837,.8861,0;2.5049,1.2922,0;1.933,-.978,0;.9927,-1.3182,0;1.633,-1.6183,0;-.3221,2.3928,0;.3221,2.3928,0;
Duplicates	ChEBI194718_m2_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194718_m2_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194718_m2_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194718_m2_p7.sdf