CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17120_m2_p7 (13355)

Formula C₆H₁₅N₂

MW 115.2

InChIKey SSJXIUAHEKJCMH-LEVDVXTNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 23

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.35

logP 0.1985

PSA 53.66

MR 35.5145

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 137.81885

PM7_Total_Energy_ev -1305.62715

PM7_Electronic_Energy_ev -7239.84754

PM7_Dipole_Debye 8.51361

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.357

PM7_LUMO_Energy_ev -3.729

PM7_COSMO_Area_square_ang 158.51

PM7_COSMO_Volue_cubic_ang 162.93

PM7_Electron_Affinity_ev 3.729

PM7_Ionization_Energy_ev 13.357

PM7_Energy_Gap_ev 9.628

PM7_Global_Hardness_ev 4.814

PM7_Global_Softness_ev 0.2077274615704196

PM7_Chemical_Potential_ev -8.543

PM7_Electronigativity_ev 8.543

PM7_Back_Donation_Energy_ev -1.2035

PM7_Electrophilicity_ev 7.580270980473618

OPENEYE_Name [(1~{R},2~{R})-2-aminocyclohexyl]ammonium

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

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

InChI 1/C6H14N2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,7-8H2/p+1/fC6H15N2/h7H/q+1

InChI_3D 1S/C6H14N2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,7-8H2/p+1/t5-,6-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8/E:(1,2)(3,4)(5,6)(7,8)/F:2,1,4,3,6,5,8,7/rA:23cCCCCCCNN+HHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s5;s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;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;1.1526,3.5291,0;1.9652,3.2297,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;

Duplicates DB17120_m2_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17120_m2_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17120_m2_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17120_m2_p7.sdf

Formula	C₆H₁₅N₂
MW	115.2
InChIKey	SSJXIUAHEKJCMH-LEVDVXTNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	23
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.35
logP	0.1985
PSA	53.66
MR	35.5145
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	137.81885
PM7_Total_Energy_ev	-1305.62715
PM7_Electronic_Energy_ev	-7239.84754
PM7_Dipole_Debye	8.51361
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.357
PM7_LUMO_Energy_ev	-3.729
PM7_COSMO_Area_square_ang	158.51
PM7_COSMO_Volue_cubic_ang	162.93
PM7_Electron_Affinity_ev	3.729
PM7_Ionization_Energy_ev	13.357
PM7_Energy_Gap_ev	9.628
PM7_Global_Hardness_ev	4.814
PM7_Global_Softness_ev	0.2077274615704196
PM7_Chemical_Potential_ev	-8.543
PM7_Electronigativity_ev	8.543
PM7_Back_Donation_Energy_ev	-1.2035
PM7_Electrophilicity_ev	7.580270980473618
OPENEYE_Name	[(1~{R},2~{R})-2-aminocyclohexyl]ammonium
SMILES	C1CCC(C(C1)N)[NH3+]
Canonical_SMILES	N[C@@H]1CCCC[C@H]1[NH3+]
InChI	1/C6H14N2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,7-8H2/p+1/fC6H15N2/h7H/q+1
InChI_3D	1S/C6H14N2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,7-8H2/p+1/t5-,6-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8/E:(1,2)(3,4)(5,6)(7,8)/F:2,1,4,3,6,5,8,7/rA:23cCCCCCCNN+HHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s5;s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;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;1.1526,3.5291,0;1.9652,3.2297,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;
Duplicates	DB17120_m2_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17120_m2_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17120_m2_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17120_m2_p7.sdf