CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00792_p7 (893)

Formula C₁₆H₂₂N₃

MW 256.37

InChIKey UFLGIAIHIAPJJC-WZBLKEFYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.95

logP 1.2327

PSA 20.57

MR 81.5057

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 191.22033

PM7_Total_Energy_ev -2813.77444

PM7_Electronic_Energy_ev -22196.26757

PM7_Dipole_Debye 6.75952

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.002

PM7_LUMO_Energy_ev -3.417

PM7_COSMO_Area_square_ang 281.75

PM7_COSMO_Volue_cubic_ang 348.42

PM7_Electron_Affinity_ev 3.417

PM7_Ionization_Energy_ev 12.002

PM7_Energy_Gap_ev 8.585

PM7_Global_Hardness_ev 4.2925

PM7_Global_Softness_ev 0.23296447291788003

PM7_Chemical_Potential_ev -7.7095

PM7_Electronigativity_ev 7.7095

PM7_Back_Donation_Energy_ev -1.073125

PM7_Electrophilicity_ev 6.923283663366337

OPENEYE_Name 2-[benzyl(2-pyridyl)amino]ethyl-dimethyl-ammonium

SMILES c1ccc(cc1)CN(c2ccccn2)CC[NH+](C)C

Canonical_SMILES C[NH+](CCN(c1ccccn1)Cc1ccccc1)C

InChI 1/C16H21N3/c1-18(2)12-13-19(16-10-6-7-11-17-16)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3/p+1/fC16H22N3/h18H/q+1

InChI_3D 1S/C16H21N3/c1-18(2)12-13-19(16-10-6-7-11-17-16)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3/p+1

AuxInfo 1/1/N:12,13,1,2,3,4,5,6,7,8,9,16,15,14,10,11,17,19,18/E:(1,2)(4,5)(8,9)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCNNN+HHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;;;s10;;s15;d9s11;s11s14s15;s12s13s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s19;/rC:5.2022,-.0153,0;5.208,.9847,0;4.3361,-.5153,0;;-.8675,.4975,0;4.339,1.4899,0;3.4671,-.0101,0;.8675,.4975,0;-.8675,1.5027,0;3.4641,.995,0;.8675,1.5027,0;2.7438,4.9972,0;1.7468,6.0001,0;2.5995,1.4976,0;1.7379,3.0001,0;1.7409,4.0001,0;0,2.0104,0;1.735,2.0001,0;1.7438,5.0001,0;5.6344,-.2666,0;5.6421,1.2328,0;4.3353,-1.0153,0;0,-.5,0;-1.3001,.2469,0;4.3419,1.9899,0;3.034,-.2601,0;1.3001,.2469,0;-1.3012,1.7514,0;2.7424,4.4972,0;2.7453,5.4972,0;3.2438,4.9957,0;1.2468,6.0016,0;2.2468,5.9987,0;1.7483,6.5001,0;2.8508,1.9299,0;2.3483,1.0653,0;1.2379,3.0016,0;2.2379,2.9987,0;2.2409,3.9987,0;1.2409,4.0016,0;1.2438,5.0016,0;

Duplicates DB00792_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00792_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00792_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00792_p7.sdf

Formula	C₁₆H₂₂N₃
MW	256.37
InChIKey	UFLGIAIHIAPJJC-WZBLKEFYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.95
logP	1.2327
PSA	20.57
MR	81.5057
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	191.22033
PM7_Total_Energy_ev	-2813.77444
PM7_Electronic_Energy_ev	-22196.26757
PM7_Dipole_Debye	6.75952
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.002
PM7_LUMO_Energy_ev	-3.417
PM7_COSMO_Area_square_ang	281.75
PM7_COSMO_Volue_cubic_ang	348.42
PM7_Electron_Affinity_ev	3.417
PM7_Ionization_Energy_ev	12.002
PM7_Energy_Gap_ev	8.585
PM7_Global_Hardness_ev	4.2925
PM7_Global_Softness_ev	0.23296447291788003
PM7_Chemical_Potential_ev	-7.7095
PM7_Electronigativity_ev	7.7095
PM7_Back_Donation_Energy_ev	-1.073125
PM7_Electrophilicity_ev	6.923283663366337
OPENEYE_Name	2-[benzyl(2-pyridyl)amino]ethyl-dimethyl-ammonium
SMILES	c1ccc(cc1)CN(c2ccccn2)CC[NH+](C)C
Canonical_SMILES	C[NH+](CCN(c1ccccn1)Cc1ccccc1)C
InChI	1/C16H21N3/c1-18(2)12-13-19(16-10-6-7-11-17-16)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3/p+1/fC16H22N3/h18H/q+1
InChI_3D	1S/C16H21N3/c1-18(2)12-13-19(16-10-6-7-11-17-16)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3/p+1
AuxInfo	1/1/N:12,13,1,2,3,4,5,6,7,8,9,16,15,14,10,11,17,19,18/E:(1,2)(4,5)(8,9)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCNNN+HHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;;;s10;;s15;d9s11;s11s14s15;s12s13s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s19;/rC:5.2022,-.0153,0;5.208,.9847,0;4.3361,-.5153,0;;-.8675,.4975,0;4.339,1.4899,0;3.4671,-.0101,0;.8675,.4975,0;-.8675,1.5027,0;3.4641,.995,0;.8675,1.5027,0;2.7438,4.9972,0;1.7468,6.0001,0;2.5995,1.4976,0;1.7379,3.0001,0;1.7409,4.0001,0;0,2.0104,0;1.735,2.0001,0;1.7438,5.0001,0;5.6344,-.2666,0;5.6421,1.2328,0;4.3353,-1.0153,0;0,-.5,0;-1.3001,.2469,0;4.3419,1.9899,0;3.034,-.2601,0;1.3001,.2469,0;-1.3012,1.7514,0;2.7424,4.4972,0;2.7453,5.4972,0;3.2438,4.9957,0;1.2468,6.0016,0;2.2468,5.9987,0;1.7483,6.5001,0;2.8508,1.9299,0;2.3483,1.0653,0;1.2379,3.0016,0;2.2379,2.9987,0;2.2409,3.9987,0;1.2409,4.0016,0;1.2438,5.0016,0;
Duplicates	DB00792_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00792_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00792_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00792_p7.sdf