CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103912_s0_p0 (4032)

Formula C₁₅H₂₅NS

MW 251.43

InChIKey MUVLUHKHFQKISJ-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 -5.09141

PM7_Total_Energy_ev -2543.26628

PM7_Electronic_Energy_ev -19099.06765

PM7_Dipole_Debye 2.65402

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.64

PM7_LUMO_Energy_ev -0.023

PM7_COSMO_Area_square_ang 307.62

PM7_COSMO_Volue_cubic_ang 344.68

PM7_Electron_Affinity_ev 0.023

PM7_Ionization_Energy_ev 8.64

PM7_Energy_Gap_ev 8.617

PM7_Global_Hardness_ev 4.3085

PM7_Global_Softness_ev 0.23209933851688522

PM7_Chemical_Potential_ev -4.3315

PM7_Electronigativity_ev 4.3315

PM7_Back_Donation_Energy_ev -1.077125

PM7_Electrophilicity_ev 2.1773113902750376

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

SMILES c1csc2c1CCC(C2)CN(CCC)CCC

Canonical_SMILES CCCN(C[C@H]1CCc2c(C1)scc2)CCC

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

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

AuxInfo 1/0/N:9,10,12,13,7,5,1,14,15,2,6,11,8,3,4,16,17/E:(1,2)(3,4)(8,9)/rA:42cCCCCCCCCCCCCCCCNSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s3;s4;s5;s6s7;;;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;-3.7278,-2.2982,0;-4.6402,2.8173,0;-1.7228,.6985,0;-3.3876,-1.3578,0;-3.9959,2.0525,0;-3.0474,-.4174,0;-3.3516,1.2877,0;-2.7073,.5229,0;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;-.1701,-.4702,0;-.4925,.0863,0;-.1729,1.475,0;-3.2576,-2.4682,0;-4.198,-2.1281,0;-3.8979,-2.7683,0;-5.0225,2.4951,0;-4.2578,3.1394,0;-4.9623,3.1997,0;-1.635,.2063,0;-1.8106,1.1908,0;-3.8578,-1.1877,0;-2.9174,-1.5279,0;-3.6135,2.3746,0;-4.3783,1.7303,0;-3.5176,-.2473,0;-2.5773,-.5875,0;-2.9692,1.6099,0;-3.734,.9656,0;

Duplicates CHEMBL103912_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103912_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103912_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103912_s0_p0.sdf

Formula	C₁₅H₂₅NS
MW	251.43
InChIKey	MUVLUHKHFQKISJ-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	-5.09141
PM7_Total_Energy_ev	-2543.26628
PM7_Electronic_Energy_ev	-19099.06765
PM7_Dipole_Debye	2.65402
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.64
PM7_LUMO_Energy_ev	-0.023
PM7_COSMO_Area_square_ang	307.62
PM7_COSMO_Volue_cubic_ang	344.68
PM7_Electron_Affinity_ev	0.023
PM7_Ionization_Energy_ev	8.64
PM7_Energy_Gap_ev	8.617
PM7_Global_Hardness_ev	4.3085
PM7_Global_Softness_ev	0.23209933851688522
PM7_Chemical_Potential_ev	-4.3315
PM7_Electronigativity_ev	4.3315
PM7_Back_Donation_Energy_ev	-1.077125
PM7_Electrophilicity_ev	2.1773113902750376
OPENEYE_Name	~{N}-propyl-~{N}-[[(6~{S})-4,5,6,7-tetrahydrobenzothiophen-6-yl]methyl]propan-1-amine
SMILES	c1csc2c1CCC(C2)CN(CCC)CCC
Canonical_SMILES	CCCN(C[C@H]1CCc2c(C1)scc2)CCC
InChI	1/C15H25NS/c1-3-8-16(9-4-2)12-13-5-6-14-7-10-17-15(14)11-13/h7,10,13H,3-6,8-9,11-12H2,1-2H3
InChI_3D	1S/C15H25NS/c1-3-8-16(9-4-2)12-13-5-6-14-7-10-17-15(14)11-13/h7,10,13H,3-6,8-9,11-12H2,1-2H3/t13-/m0/s1
AuxInfo	1/0/N:9,10,12,13,7,5,1,14,15,2,6,11,8,3,4,16,17/E:(1,2)(3,4)(8,9)/rA:42cCCCCCCCCCCCCCCCNSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s3;s4;s5;s6s7;;;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;-3.7278,-2.2982,0;-4.6402,2.8173,0;-1.7228,.6985,0;-3.3876,-1.3578,0;-3.9959,2.0525,0;-3.0474,-.4174,0;-3.3516,1.2877,0;-2.7073,.5229,0;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;-.1701,-.4702,0;-.4925,.0863,0;-.1729,1.475,0;-3.2576,-2.4682,0;-4.198,-2.1281,0;-3.8979,-2.7683,0;-5.0225,2.4951,0;-4.2578,3.1394,0;-4.9623,3.1997,0;-1.635,.2063,0;-1.8106,1.1908,0;-3.8578,-1.1877,0;-2.9174,-1.5279,0;-3.6135,2.3746,0;-4.3783,1.7303,0;-3.5176,-.2473,0;-2.5773,-.5875,0;-2.9692,1.6099,0;-3.734,.9656,0;
Duplicates	CHEMBL103912_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103912_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103912_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103912_s0_p0.sdf