CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02995 (3281)

Formula C₆H₁₄N

MW 100.18

InChIKey PAFZNILMFXTMIY-RHIXBVLJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 21

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

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 1.59

logP 0.561

PSA 27.64

MR 32.8071

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 126.38859

PM7_Total_Energy_ev -1106.24561

PM7_Electronic_Energy_ev -5781.58595

PM7_Dipole_Debye 8.74133

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -14.961

PM7_LUMO_Energy_ev -3.762

PM7_COSMO_Area_square_ang 148.49

PM7_COSMO_Volue_cubic_ang 146.62

PM7_Electron_Affinity_ev 3.762

PM7_Ionization_Energy_ev 14.961

PM7_Energy_Gap_ev 11.199

PM7_Global_Hardness_ev 5.5995

PM7_Global_Softness_ev 0.1785873738726672

PM7_Chemical_Potential_ev -9.3615

PM7_Electronigativity_ev 9.3615

PM7_Back_Donation_Energy_ev -1.399875

PM7_Electrophilicity_ev 7.82549176265738

OPENEYE_Name cyclohexylammonium

SMILES C1CCC(CC1)[NH3+]

Canonical_SMILES [NH3+]C1CCCCC1

InChI 1/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2/p+1/fC6H14N/h7H/q+1

InChI_3D 1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7/E:(2,3)(4,5)/F:m/E:m/rA:21nCCCCCCN+HHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-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;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;

Duplicates DB02995;DB04996_m6_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02995.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02995.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02995.sdf

Formula	C₆H₁₄N
MW	100.18
InChIKey	PAFZNILMFXTMIY-RHIXBVLJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	21
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
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	1.59
logP	0.561
PSA	27.64
MR	32.8071
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	126.38859
PM7_Total_Energy_ev	-1106.24561
PM7_Electronic_Energy_ev	-5781.58595
PM7_Dipole_Debye	8.74133
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-14.961
PM7_LUMO_Energy_ev	-3.762
PM7_COSMO_Area_square_ang	148.49
PM7_COSMO_Volue_cubic_ang	146.62
PM7_Electron_Affinity_ev	3.762
PM7_Ionization_Energy_ev	14.961
PM7_Energy_Gap_ev	11.199
PM7_Global_Hardness_ev	5.5995
PM7_Global_Softness_ev	0.1785873738726672
PM7_Chemical_Potential_ev	-9.3615
PM7_Electronigativity_ev	9.3615
PM7_Back_Donation_Energy_ev	-1.399875
PM7_Electrophilicity_ev	7.82549176265738
OPENEYE_Name	cyclohexylammonium
SMILES	C1CCC(CC1)[NH3+]
Canonical_SMILES	[NH3+]C1CCCCC1
InChI	1/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2/p+1/fC6H14N/h7H/q+1
InChI_3D	1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7/E:(2,3)(4,5)/F:m/E:m/rA:21nCCCCCCN+HHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-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;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;
Duplicates	DB02995;DB04996_m6_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02995.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02995.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02995.sdf