CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02107_p7 (2364)

Formula C₆H₁₆N

MW 102.2

InChIKey UNBMPKNTYKDYCG-JGBQSJEDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 23

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

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 1.73

logP 0.6629

PSA 27.64

MR 34.9211

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 115.72576

PM7_Total_Energy_ev -1133.35221

PM7_Electronic_Energy_ev -5984.44035

PM7_Dipole_Debye 9.65778

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.894

PM7_LUMO_Energy_ev -3.79

PM7_COSMO_Area_square_ang 164.7

PM7_COSMO_Volue_cubic_ang 164.71

PM7_Electron_Affinity_ev 3.79

PM7_Ionization_Energy_ev 14.894

PM7_Energy_Gap_ev 11.104

PM7_Global_Hardness_ev 5.552

PM7_Global_Softness_ev 0.18011527377521613

PM7_Chemical_Potential_ev -9.342

PM7_Electronigativity_ev 9.342

PM7_Back_Donation_Energy_ev -1.388

PM7_Electrophilicity_ev 7.859596902017291

OPENEYE_Name [(1~{R})-1,3-dimethylbutyl]ammonium

SMILES CC(C)CC(C)[NH3+]

Canonical_SMILES CC(C[C@H]([NH3+])C)C

InChI 1/C6H15N/c1-5(2)4-6(3)7/h5-6H,4,7H2,1-3H3/p+1/fC6H16N/h7H/q+1

InChI_3D 1S/C6H15N/c1-5(2)4-6(3)7/h5-6H,4,7H2,1-3H3/p+1/t6-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7/E:(1,2)/F:m/E:m/rA:23cCCCCCCN+HHHHHHHHHHHHHHHH/rB:;;;s1s2s4;s3s4;s6;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s6;s7;s7;s7;/rC:;1,1,0;0,4,0;0,2,0;0,1,0;0,3,0;-1,3,0;.5,0,0;0,-.5,0;-.5,0,0;1,.5,0;1,1.5,0;1.5,1,0;.5,4,0;-.5,4,0;0,4.5,0;.5,2,0;-.5,2,0;-.5,1,0;.5,3,0;-1,3.5,0;-1,2.5,0;-1.5,3,0;

Duplicates DB02107_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02107_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02107_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02107_p7.sdf

Formula	C₆H₁₆N
MW	102.2
InChIKey	UNBMPKNTYKDYCG-JGBQSJEDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	23
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
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	1.73
logP	0.6629
PSA	27.64
MR	34.9211
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	115.72576
PM7_Total_Energy_ev	-1133.35221
PM7_Electronic_Energy_ev	-5984.44035
PM7_Dipole_Debye	9.65778
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.894
PM7_LUMO_Energy_ev	-3.79
PM7_COSMO_Area_square_ang	164.7
PM7_COSMO_Volue_cubic_ang	164.71
PM7_Electron_Affinity_ev	3.79
PM7_Ionization_Energy_ev	14.894
PM7_Energy_Gap_ev	11.104
PM7_Global_Hardness_ev	5.552
PM7_Global_Softness_ev	0.18011527377521613
PM7_Chemical_Potential_ev	-9.342
PM7_Electronigativity_ev	9.342
PM7_Back_Donation_Energy_ev	-1.388
PM7_Electrophilicity_ev	7.859596902017291
OPENEYE_Name	[(1~{R})-1,3-dimethylbutyl]ammonium
SMILES	CC(C)CC(C)[NH3+]
Canonical_SMILES	CC(C[C@H]([NH3+])C)C
InChI	1/C6H15N/c1-5(2)4-6(3)7/h5-6H,4,7H2,1-3H3/p+1/fC6H16N/h7H/q+1
InChI_3D	1S/C6H15N/c1-5(2)4-6(3)7/h5-6H,4,7H2,1-3H3/p+1/t6-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7/E:(1,2)/F:m/E:m/rA:23cCCCCCCN+HHHHHHHHHHHHHHHH/rB:;;;s1s2s4;s3s4;s6;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s6;s7;s7;s7;/rC:;1,1,0;0,4,0;0,2,0;0,1,0;0,3,0;-1,3,0;.5,0,0;0,-.5,0;-.5,0,0;1,.5,0;1,1.5,0;1.5,1,0;.5,4,0;-.5,4,0;0,4.5,0;.5,2,0;-.5,2,0;-.5,1,0;.5,3,0;-1,3.5,0;-1,2.5,0;-1.5,3,0;
Duplicates	DB02107_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02107_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02107_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02107_p7.sdf