CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08944_p7 (8562)

Formula C₁₆H₂₅N₂

MW 245.39

InChIKey WFLSCFISQHLEED-PROYLVLWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.1

logP 2.02708

PSA 28.23

MR 78.4567

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 171.43737

PM7_Total_Energy_ev -2668.13883

PM7_Electronic_Energy_ev -21249.24288

PM7_Dipole_Debye 14.08189

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.542

PM7_LUMO_Energy_ev -4.022

PM7_COSMO_Area_square_ang 290.41

PM7_COSMO_Volue_cubic_ang 355.83

PM7_Electron_Affinity_ev 4.022

PM7_Ionization_Energy_ev 12.542

PM7_Energy_Gap_ev 8.52

PM7_Global_Hardness_ev 4.26

PM7_Global_Softness_ev 0.2347417840375587

PM7_Chemical_Potential_ev -8.282

PM7_Electronigativity_ev 8.282

PM7_Back_Donation_Energy_ev -1.065

PM7_Electrophilicity_ev 8.050648356807512

OPENEYE_Name [(1~{S},3~{R})-3-cyano-1,4-dimethyl-3-phenyl-pentyl]-dimethyl-ammonium

SMILES C(#N)C(c1ccccc1)(CC(C)[NH+](C)C)C(C)C

Canonical_SMILES CC([C@](c1ccccc1)(C#N)C[C@@H]([NH+](C)C)C)C

InChI 1/C16H24N2/c1-13(2)16(12-17,11-14(3)18(4)5)15-9-7-6-8-10-15/h6-10,13-14H,11H2,1-5H3/p+1/fC16H25N2/h18H/q+1

InChI_3D 1S/C16H24N2/c1-13(2)16(12-17,11-14(3)18(4)5)15-9-7-6-8-10-15/h6-10,13-14H,11H2,1-5H3/p+1/t14-,16+/m0/s1

AuxInfo 1/1/N:8,9,10,11,12,2,3,4,5,6,13,1,14,15,7,16,17,18/E:(1,2)(4,5)(7,8)(9,10)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;d5s6;;;;;;;s8s9;s10s13;s1s7s13s14;t1;s11s12s15;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;s18;/rC:0,4.7604,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1,4.7604,0;2,3.7604,0;-2,4.7604,0;-3,2.7604,0;-4,3.7604,0;-1,3.7604,0;1,3.7604,0;-2,3.7604,0;0,3.7604,0;0,5.7604,0;-3,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,4.7604,0;1.5,4.7604,0;1,5.2604,0;2,4.2604,0;2,3.2604,0;2.5,3.7604,0;-2.5,4.7604,0;-1.5,4.7604,0;-2,5.2604,0;-2.5,2.7604,0;-3.5,2.7604,0;-3,2.2604,0;-4,3.2604,0;-4,4.2604,0;-4.5,3.7604,0;-1,3.2604,0;-1,4.2604,0;1,3.2604,0;-2,3.2604,0;-3,4.2604,0;

Duplicates DB08944_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08944_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08944_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08944_p7.sdf

Formula	C₁₆H₂₅N₂
MW	245.39
InChIKey	WFLSCFISQHLEED-PROYLVLWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.1
logP	2.02708
PSA	28.23
MR	78.4567
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	171.43737
PM7_Total_Energy_ev	-2668.13883
PM7_Electronic_Energy_ev	-21249.24288
PM7_Dipole_Debye	14.08189
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.542
PM7_LUMO_Energy_ev	-4.022
PM7_COSMO_Area_square_ang	290.41
PM7_COSMO_Volue_cubic_ang	355.83
PM7_Electron_Affinity_ev	4.022
PM7_Ionization_Energy_ev	12.542
PM7_Energy_Gap_ev	8.52
PM7_Global_Hardness_ev	4.26
PM7_Global_Softness_ev	0.2347417840375587
PM7_Chemical_Potential_ev	-8.282
PM7_Electronigativity_ev	8.282
PM7_Back_Donation_Energy_ev	-1.065
PM7_Electrophilicity_ev	8.050648356807512
OPENEYE_Name	[(1~{S},3~{R})-3-cyano-1,4-dimethyl-3-phenyl-pentyl]-dimethyl-ammonium
SMILES	C(#N)C(c1ccccc1)(CC(C)[NH+](C)C)C(C)C
Canonical_SMILES	CC([C@](c1ccccc1)(C#N)C[C@@H]([NH+](C)C)C)C
InChI	1/C16H24N2/c1-13(2)16(12-17,11-14(3)18(4)5)15-9-7-6-8-10-15/h6-10,13-14H,11H2,1-5H3/p+1/fC16H25N2/h18H/q+1
InChI_3D	1S/C16H24N2/c1-13(2)16(12-17,11-14(3)18(4)5)15-9-7-6-8-10-15/h6-10,13-14H,11H2,1-5H3/p+1/t14-,16+/m0/s1
AuxInfo	1/1/N:8,9,10,11,12,2,3,4,5,6,13,1,14,15,7,16,17,18/E:(1,2)(4,5)(7,8)(9,10)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;d5s6;;;;;;;s8s9;s10s13;s1s7s13s14;t1;s11s12s15;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;s18;/rC:0,4.7604,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1,4.7604,0;2,3.7604,0;-2,4.7604,0;-3,2.7604,0;-4,3.7604,0;-1,3.7604,0;1,3.7604,0;-2,3.7604,0;0,3.7604,0;0,5.7604,0;-3,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,4.7604,0;1.5,4.7604,0;1,5.2604,0;2,4.2604,0;2,3.2604,0;2.5,3.7604,0;-2.5,4.7604,0;-1.5,4.7604,0;-2,5.2604,0;-2.5,2.7604,0;-3.5,2.7604,0;-3,2.2604,0;-4,3.2604,0;-4,4.2604,0;-4.5,3.7604,0;-1,3.2604,0;-1,4.2604,0;1,3.2604,0;-2,3.2604,0;-3,4.2604,0;
Duplicates	DB08944_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08944_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08944_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08944_p7.sdf