CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104135_s0_p0 (4271)

Formula C₁₅H₂₅NS

MW 251.43

InChIKey AFLPJFUVXSSHKS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.17

logP 3.975

PSA 31.48

MR 78.296

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.8213

PM7_Total_Energy_ev -2543.25521

PM7_Electronic_Energy_ev -19100.47868

PM7_Dipole_Debye 2.56742

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.623

PM7_LUMO_Energy_ev -0.046

PM7_COSMO_Area_square_ang 307.9

PM7_COSMO_Volue_cubic_ang 342.19

PM7_Electron_Affinity_ev 0.046

PM7_Ionization_Energy_ev 8.623

PM7_Energy_Gap_ev 8.577

PM7_Global_Hardness_ev 4.2885

PM7_Global_Softness_ev 0.23318176518596245

PM7_Chemical_Potential_ev -4.3345

PM7_Electronigativity_ev 4.3345

PM7_Back_Donation_Energy_ev -1.072125

PM7_Electrophilicity_ev 2.1904967063075667

OPENEYE_Name ~{N}-propyl-~{N}-[[(5~{S})-4,5,6,7-tetrahydrobenzothiophen-5-yl]methyl]propan-1-amine

SMILES c1csc2c1CC(CC2)CN(CCC)CCC

Canonical_SMILES CCCN(C[C@H]1CCc2c(C1)ccs2)CCC

InChI 1/C15H25NS/c1-3-8-16(9-4-2)12-13-5-6-15-14(11-13)7-10-17-15/h7,10,13H,3-6,8-9,11-12H2,1-2H3

InChI_3D 1S/C15H25NS/c1-3-8-16(9-4-2)12-13-5-6-15-14(11-13)7-10-17-15/h7,10,13H,3-6,8-9,11-12H2,1-2H3/t13-/m0/s1

AuxInfo 1/0/N:9,10,12,13,7,6,1,14,15,2,5,11,8,3,4,16,17/E:(1,2)(3,4)(8,9)/rA:42cCCCCCCCCCCCCCCCNSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s3;s4;s6;s5s7;;;s8;s9;s10;s12;s13;s11s14s15;s2s4;s1;s2;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;.868,-.4978,0;.868,1.5138,0;0,1.0058,0;;-3.889,-3.1126,0;.9972,-4.8804,0;-.5954,-1.6456,0;-2.9045,-2.9371,0;.353,-4.1156,0;-1.92,-2.7615,0;-.2913,-3.3508,0;-.9356,-2.586,0;2.6938,1.3169,0;2.8483,-.788,0;3.7858,.5023,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.4922,.918,0;-.1729,1.475,0;-.4925,.0863,0;-3.9768,-2.6204,0;-3.8012,-3.6048,0;-4.3812,-3.2004,0;1.3796,-4.5582,0;.6148,-5.2025,0;1.3193,-5.2628,0;-.1252,-1.8157,0;-1.0655,-1.4755,0;-2.8167,-3.4293,0;-2.9923,-2.4448,0;.7354,-3.7934,0;-.0294,-4.4377,0;-1.8323,-3.2537,0;-2.0078,-2.2693,0;.0911,-3.0286,0;-.6737,-3.6729,0;

Duplicates CHEMBL104135_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104135_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104135_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104135_s0_p0.sdf

Formula	C₁₅H₂₅NS
MW	251.43
InChIKey	AFLPJFUVXSSHKS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.17
logP	3.975
PSA	31.48
MR	78.296
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.8213
PM7_Total_Energy_ev	-2543.25521
PM7_Electronic_Energy_ev	-19100.47868
PM7_Dipole_Debye	2.56742
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.623
PM7_LUMO_Energy_ev	-0.046
PM7_COSMO_Area_square_ang	307.9
PM7_COSMO_Volue_cubic_ang	342.19
PM7_Electron_Affinity_ev	0.046
PM7_Ionization_Energy_ev	8.623
PM7_Energy_Gap_ev	8.577
PM7_Global_Hardness_ev	4.2885
PM7_Global_Softness_ev	0.23318176518596245
PM7_Chemical_Potential_ev	-4.3345
PM7_Electronigativity_ev	4.3345
PM7_Back_Donation_Energy_ev	-1.072125
PM7_Electrophilicity_ev	2.1904967063075667
OPENEYE_Name	~{N}-propyl-~{N}-[[(5~{S})-4,5,6,7-tetrahydrobenzothiophen-5-yl]methyl]propan-1-amine
SMILES	c1csc2c1CC(CC2)CN(CCC)CCC
Canonical_SMILES	CCCN(C[C@H]1CCc2c(C1)ccs2)CCC
InChI	1/C15H25NS/c1-3-8-16(9-4-2)12-13-5-6-15-14(11-13)7-10-17-15/h7,10,13H,3-6,8-9,11-12H2,1-2H3
InChI_3D	1S/C15H25NS/c1-3-8-16(9-4-2)12-13-5-6-15-14(11-13)7-10-17-15/h7,10,13H,3-6,8-9,11-12H2,1-2H3/t13-/m0/s1
AuxInfo	1/0/N:9,10,12,13,7,6,1,14,15,2,5,11,8,3,4,16,17/E:(1,2)(3,4)(8,9)/rA:42cCCCCCCCCCCCCCCCNSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s3;s4;s6;s5s7;;;s8;s9;s10;s12;s13;s11s14s15;s2s4;s1;s2;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;.868,-.4978,0;.868,1.5138,0;0,1.0058,0;;-3.889,-3.1126,0;.9972,-4.8804,0;-.5954,-1.6456,0;-2.9045,-2.9371,0;.353,-4.1156,0;-1.92,-2.7615,0;-.2913,-3.3508,0;-.9356,-2.586,0;2.6938,1.3169,0;2.8483,-.788,0;3.7858,.5023,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.4922,.918,0;-.1729,1.475,0;-.4925,.0863,0;-3.9768,-2.6204,0;-3.8012,-3.6048,0;-4.3812,-3.2004,0;1.3796,-4.5582,0;.6148,-5.2025,0;1.3193,-5.2628,0;-.1252,-1.8157,0;-1.0655,-1.4755,0;-2.8167,-3.4293,0;-2.9923,-2.4448,0;.7354,-3.7934,0;-.0294,-4.4377,0;-1.8323,-3.2537,0;-2.0078,-2.2693,0;.0911,-3.0286,0;-.6737,-3.6729,0;
Duplicates	CHEMBL104135_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104135_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104135_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104135_s0_p0.sdf