CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38897_p7 (12544)

Formula C₁₁H₂₂N

MW 168.3

InChIKey DSSKLTAHHALFRW-UCVXLANMNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 34

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 1

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.39

logP 2.9571

PSA 4.44

MR 58.5367

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 109.15266

PM7_Total_Energy_ev -1829.00874

PM7_Electronic_Energy_ev -12558.20069

PM7_Dipole_Debye 2.89145

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -14.621

PM7_LUMO_Energy_ev -3.595

PM7_COSMO_Area_square_ang 219.71

PM7_COSMO_Volue_cubic_ang 239.45

PM7_Electron_Affinity_ev 3.595

PM7_Ionization_Energy_ev 14.621

PM7_Energy_Gap_ev 11.026

PM7_Global_Hardness_ev 5.513

PM7_Global_Softness_ev 0.18138944313440958

PM7_Chemical_Potential_ev -9.108

PM7_Electronigativity_ev 9.108

PM7_Back_Donation_Energy_ev -1.37825

PM7_Electrophilicity_ev 7.523640848902594

OPENEYE_Name 1-cyclohexylpiperidin-1-ium

SMILES C1CCC(CC1)[NH+]2CCCCC2

Canonical_SMILES C1CC[NH+](CC1)C1CCCCC1

InChI 1/C11H21N/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h11H,1-10H2/p+1/fC11H22N/h12H/q+1

InChI_3D 1S/C11H21N/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h11H,1-10H2/p+1

AuxInfo 1/1/N:1,4,2,3,5,6,7,8,9,10,11,12/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:34nCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;s4;s2;s3;s5;s6;s7s8;s9s10s11;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;/rC:-1.1275,5.3592,0;-.26,4.8617,0;-1.995,4.8617,0;;-.8675,.4975,0;.8675,.4975,0;-.26,3.8565,0;-1.995,3.8565,0;-.8675,1.5027,0;.8675,1.5027,0;-1.1275,3.3488,0;0,2.0104,0;-1.4485,5.7425,0;-.8065,5.7425,0;-.0899,5.3318,0;.2325,4.7753,0;-2.4875,4.7753,0;-2.1651,5.3318,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;.2322,3.9443,0;-.0872,3.3873,0;-2.1679,3.3873,0;-2.4872,3.9443,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.4497,2.9664,0;.3221,2.3928,0;

Duplicates ChEBI38897_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38897_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38897_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38897_p7.sdf

Formula	C₁₁H₂₂N
MW	168.3
InChIKey	DSSKLTAHHALFRW-UCVXLANMNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	34
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	1
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.39
logP	2.9571
PSA	4.44
MR	58.5367
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	109.15266
PM7_Total_Energy_ev	-1829.00874
PM7_Electronic_Energy_ev	-12558.20069
PM7_Dipole_Debye	2.89145
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-14.621
PM7_LUMO_Energy_ev	-3.595
PM7_COSMO_Area_square_ang	219.71
PM7_COSMO_Volue_cubic_ang	239.45
PM7_Electron_Affinity_ev	3.595
PM7_Ionization_Energy_ev	14.621
PM7_Energy_Gap_ev	11.026
PM7_Global_Hardness_ev	5.513
PM7_Global_Softness_ev	0.18138944313440958
PM7_Chemical_Potential_ev	-9.108
PM7_Electronigativity_ev	9.108
PM7_Back_Donation_Energy_ev	-1.37825
PM7_Electrophilicity_ev	7.523640848902594
OPENEYE_Name	1-cyclohexylpiperidin-1-ium
SMILES	C1CCC(CC1)[NH+]2CCCCC2
Canonical_SMILES	C1CC[NH+](CC1)C1CCCCC1
InChI	1/C11H21N/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h11H,1-10H2/p+1/fC11H22N/h12H/q+1
InChI_3D	1S/C11H21N/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h11H,1-10H2/p+1
AuxInfo	1/1/N:1,4,2,3,5,6,7,8,9,10,11,12/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:34nCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;s4;s2;s3;s5;s6;s7s8;s9s10s11;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;/rC:-1.1275,5.3592,0;-.26,4.8617,0;-1.995,4.8617,0;;-.8675,.4975,0;.8675,.4975,0;-.26,3.8565,0;-1.995,3.8565,0;-.8675,1.5027,0;.8675,1.5027,0;-1.1275,3.3488,0;0,2.0104,0;-1.4485,5.7425,0;-.8065,5.7425,0;-.0899,5.3318,0;.2325,4.7753,0;-2.4875,4.7753,0;-2.1651,5.3318,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;.2322,3.9443,0;-.0872,3.3873,0;-2.1679,3.3873,0;-2.4872,3.9443,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.4497,2.9664,0;.3221,2.3928,0;
Duplicates	ChEBI38897_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38897_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38897_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38897_p7.sdf