CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06714_s0_p7 (6043)

Formula C₁₀H₂₂N

MW 156.29

InChIKey JCRIVQIOJSSCQD-VULBFZMXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

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 3.33

logP 1.5385

PSA 16.61

MR 52.1294

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 106.79401

PM7_Total_Energy_ev -1706.02749

PM7_Electronic_Energy_ev -11216.58253

PM7_Dipole_Debye 10.19309

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.853

PM7_LUMO_Energy_ev -3.794

PM7_COSMO_Area_square_ang 219.72

PM7_COSMO_Volue_cubic_ang 237.22

PM7_Electron_Affinity_ev 3.794

PM7_Ionization_Energy_ev 13.853

PM7_Energy_Gap_ev 10.059

PM7_Global_Hardness_ev 5.0295

PM7_Global_Softness_ev 0.19882692116512576

PM7_Chemical_Potential_ev -8.8235

PM7_Electronigativity_ev 8.8235

PM7_Back_Donation_Energy_ev -1.257375

PM7_Electrophilicity_ev 7.739750695894224

OPENEYE_Name [(1~{S})-2-cyclohexyl-1-methyl-ethyl]-methyl-ammonium

SMILES C1CCC(CC1)CC(C)[NH2+]C

Canonical_SMILES C[C@@H](CC1CCCCC1)[NH2+]C

InChI 1/C10H21N/c1-9(11-2)8-10-6-4-3-5-7-10/h9-11H,3-8H2,1-2H3/p+1/fC10H22N/h11H/q+1

InChI_3D 1S/C10H21N/c1-9(11-2)8-10-6-4-3-5-7-10/h9-11H,3-8H2,1-2H3/p+1/t9-/m0/s1

AuxInfo 1/1/N:7,8,1,2,3,4,5,9,10,6,11/E:(4,5)(6,7)/F:m/E:m/rA:33cCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;;;s6;s7s9;s8s10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s11;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.4161,4.8783,0;-3.3014,2.825,0;-1.1275,3.3488,0;-1.7718,4.1135,0;-2.5366,3.4692,0;.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;-2.7985,4.5562,0;-2.0337,5.2005,0;-2.7382,5.2607,0;-3.6235,3.2073,0;-2.9792,2.4426,0;-3.6838,2.5028,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.3894,4.4357,0;-2.2144,3.0869,0;-2.8587,3.8516,0;

Duplicates DB06714_s0_p7;DB09001_m1_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06714_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06714_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06714_s0_p7.sdf

Formula	C₁₀H₂₂N
MW	156.29
InChIKey	JCRIVQIOJSSCQD-VULBFZMXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
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	3.33
logP	1.5385
PSA	16.61
MR	52.1294
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	106.79401
PM7_Total_Energy_ev	-1706.02749
PM7_Electronic_Energy_ev	-11216.58253
PM7_Dipole_Debye	10.19309
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.853
PM7_LUMO_Energy_ev	-3.794
PM7_COSMO_Area_square_ang	219.72
PM7_COSMO_Volue_cubic_ang	237.22
PM7_Electron_Affinity_ev	3.794
PM7_Ionization_Energy_ev	13.853
PM7_Energy_Gap_ev	10.059
PM7_Global_Hardness_ev	5.0295
PM7_Global_Softness_ev	0.19882692116512576
PM7_Chemical_Potential_ev	-8.8235
PM7_Electronigativity_ev	8.8235
PM7_Back_Donation_Energy_ev	-1.257375
PM7_Electrophilicity_ev	7.739750695894224
OPENEYE_Name	[(1~{S})-2-cyclohexyl-1-methyl-ethyl]-methyl-ammonium
SMILES	C1CCC(CC1)CC(C)[NH2+]C
Canonical_SMILES	C[C@@H](CC1CCCCC1)[NH2+]C
InChI	1/C10H21N/c1-9(11-2)8-10-6-4-3-5-7-10/h9-11H,3-8H2,1-2H3/p+1/fC10H22N/h11H/q+1
InChI_3D	1S/C10H21N/c1-9(11-2)8-10-6-4-3-5-7-10/h9-11H,3-8H2,1-2H3/p+1/t9-/m0/s1
AuxInfo	1/1/N:7,8,1,2,3,4,5,9,10,6,11/E:(4,5)(6,7)/F:m/E:m/rA:33cCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;;;s6;s7s9;s8s10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s11;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.4161,4.8783,0;-3.3014,2.825,0;-1.1275,3.3488,0;-1.7718,4.1135,0;-2.5366,3.4692,0;.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;-2.7985,4.5562,0;-2.0337,5.2005,0;-2.7382,5.2607,0;-3.6235,3.2073,0;-2.9792,2.4426,0;-3.6838,2.5028,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.3894,4.4357,0;-2.2144,3.0869,0;-2.8587,3.8516,0;
Duplicates	DB06714_s0_p7;DB09001_m1_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06714_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06714_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06714_s0_p7.sdf