CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105512_s0_p7 (5718)

Formula C₁₃H₂₄N₃S

MW 254.41

InChIKey ABRFKTAFRQVZBR-VTIOVMEFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.64

logP 1.8687

PSA 71.59

MR 76.9461

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 142.32313

PM7_Total_Energy_ev -2650.47061

PM7_Electronic_Energy_ev -19939.47527

PM7_Dipole_Debye 7.79825

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.074

PM7_LUMO_Energy_ev -3.486

PM7_COSMO_Area_square_ang 289.05

PM7_COSMO_Volue_cubic_ang 333.36

PM7_Electron_Affinity_ev 3.486

PM7_Ionization_Energy_ev 11.074

PM7_Energy_Gap_ev 7.588

PM7_Global_Hardness_ev 3.794

PM7_Global_Softness_ev 0.2635740643120717

PM7_Chemical_Potential_ev -7.28

PM7_Electronigativity_ev 7.28

PM7_Back_Donation_Energy_ev -0.9485

PM7_Electrophilicity_ev 6.984501845018451

OPENEYE_Name [(6~{S})-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-dipropyl-ammonium

SMILES c12c(sc(n1)N)CC(CC2)[NH+](CCC)CCC

Canonical_SMILES CCC[NH+]([C@H]1CCc2c(C1)sc(n2)N)CCC

InChI 1/C13H23N3S/c1-3-7-16(8-4-2)10-5-6-11-12(9-10)17-13(14)15-11/h10H,3-9H2,1-2H3,(H2,14,15)/p+1/fC13H24N3S/h16H,14H2/q+1

InChI_3D 1S/C13H23N3S/c1-3-7-16(8-4-2)10-5-6-11-12(9-10)17-13(14)15-11/h10H,3-9H2,1-2H3,(H2,14,15)/p+1/t10-/m0/s1

AuxInfo 1/1/N:8,9,10,11,6,4,12,13,5,7,1,2,3,15,14,16,17/E:(1,2)(3,4)(7,8)/F:m/E:m/rA:41cCCCCCCCCCCCCCNNN+SHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;s4;s5s6;;;s8;s9;s10;s11;s1d3;s3;s7s12s13;s2s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;/rC:1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;.868,-.4978,0;.868,1.5138,0;;0,1.0058,0;-4.6762,.1718,0;-2.2496,3.6519,0;-3.6917,.3473,0;-2.074,2.6675,0;-2.7073,.5229,0;-1.8984,1.683,0;2.6938,-.3125,0;4.2858,.5024,0;-1.7228,.6985,0;2.6938,1.3169,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;-.1729,1.475,0;-4.5884,-.3205,0;-4.764,.664,0;-5.1684,.084,0;-1.7573,3.7397,0;-2.7418,3.5641,0;-2.3374,4.1441,0;-3.7795,.8396,0;-3.6039,-.1449,0;-1.5818,2.7552,0;-2.5662,2.5797,0;-2.7951,1.0152,0;-2.6195,.0307,0;-1.4062,1.7708,0;-2.3906,1.5952,0;4.5358,.9354,0;4.5358,.0694,0;-1.635,.2063,0;

Duplicates CHEMBL105512_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105512_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105512_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105512_s0_p7.sdf

Formula	C₁₃H₂₄N₃S
MW	254.41
InChIKey	ABRFKTAFRQVZBR-VTIOVMEFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.64
logP	1.8687
PSA	71.59
MR	76.9461
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	142.32313
PM7_Total_Energy_ev	-2650.47061
PM7_Electronic_Energy_ev	-19939.47527
PM7_Dipole_Debye	7.79825
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.074
PM7_LUMO_Energy_ev	-3.486
PM7_COSMO_Area_square_ang	289.05
PM7_COSMO_Volue_cubic_ang	333.36
PM7_Electron_Affinity_ev	3.486
PM7_Ionization_Energy_ev	11.074
PM7_Energy_Gap_ev	7.588
PM7_Global_Hardness_ev	3.794
PM7_Global_Softness_ev	0.2635740643120717
PM7_Chemical_Potential_ev	-7.28
PM7_Electronigativity_ev	7.28
PM7_Back_Donation_Energy_ev	-0.9485
PM7_Electrophilicity_ev	6.984501845018451
OPENEYE_Name	[(6~{S})-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-dipropyl-ammonium
SMILES	c12c(sc(n1)N)CC(CC2)[NH+](CCC)CCC
Canonical_SMILES	CCC[NH+]([C@H]1CCc2c(C1)sc(n2)N)CCC
InChI	1/C13H23N3S/c1-3-7-16(8-4-2)10-5-6-11-12(9-10)17-13(14)15-11/h10H,3-9H2,1-2H3,(H2,14,15)/p+1/fC13H24N3S/h16H,14H2/q+1
InChI_3D	1S/C13H23N3S/c1-3-7-16(8-4-2)10-5-6-11-12(9-10)17-13(14)15-11/h10H,3-9H2,1-2H3,(H2,14,15)/p+1/t10-/m0/s1
AuxInfo	1/1/N:8,9,10,11,6,4,12,13,5,7,1,2,3,15,14,16,17/E:(1,2)(3,4)(7,8)/F:m/E:m/rA:41cCCCCCCCCCCCCCNNN+SHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;s4;s5s6;;;s8;s9;s10;s11;s1d3;s3;s7s12s13;s2s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;/rC:1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;.868,-.4978,0;.868,1.5138,0;;0,1.0058,0;-4.6762,.1718,0;-2.2496,3.6519,0;-3.6917,.3473,0;-2.074,2.6675,0;-2.7073,.5229,0;-1.8984,1.683,0;2.6938,-.3125,0;4.2858,.5024,0;-1.7228,.6985,0;2.6938,1.3169,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;-.1729,1.475,0;-4.5884,-.3205,0;-4.764,.664,0;-5.1684,.084,0;-1.7573,3.7397,0;-2.7418,3.5641,0;-2.3374,4.1441,0;-3.7795,.8396,0;-3.6039,-.1449,0;-1.5818,2.7552,0;-2.5662,2.5797,0;-2.7951,1.0152,0;-2.6195,.0307,0;-1.4062,1.7708,0;-2.3906,1.5952,0;4.5358,.9354,0;4.5358,.0694,0;-1.635,.2063,0;
Duplicates	CHEMBL105512_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105512_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105512_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105512_s0_p7.sdf