CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104135_s0_p7 (4272)

Formula C₁₅H₂₆NS

MW 252.44

InChIKey AFLPJFUVXSSHKS-JKKJMDNFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.17

logP 2.5579

PSA 32.68

MR 79.5537

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 129.27969

PM7_Total_Energy_ev -2550.75853

PM7_Electronic_Energy_ev -19457.28136

PM7_Dipole_Debye 10.56659

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.2

PM7_LUMO_Energy_ev -3.622

PM7_COSMO_Area_square_ang 309.82

PM7_COSMO_Volue_cubic_ang 347.11

PM7_Electron_Affinity_ev 3.622

PM7_Ionization_Energy_ev 11.2

PM7_Energy_Gap_ev 7.578

PM7_Global_Hardness_ev 3.789

PM7_Global_Softness_ev 0.26392187912377935

PM7_Chemical_Potential_ev -7.411

PM7_Electronigativity_ev 7.411

PM7_Back_Donation_Energy_ev -0.94725

PM7_Electrophilicity_ev 7.247680258643442

OPENEYE_Name dipropyl-[[(5~{S})-4,5,6,7-tetrahydrobenzothiophen-5-yl]methyl]ammonium

SMILES c1csc2c1CC(CC2)C[NH+](CCC)CCC

Canonical_SMILES CCC[NH+](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/p+1/fC15H26NS/h16H/q+1

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/p+1/t13-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCN+SHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s16;/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;;1.8855,-3.6066,0;-3.7566,-1.5653,0;-.5954,-1.6456,0;.9451,-3.2664,0;-2.8163,-1.9055,0;.0048,-2.9262,0;-1.8759,-2.2458,0;-.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;2.0556,-3.1364,0;1.7154,-4.0768,0;2.3557,-3.7767,0;-3.9267,-2.0355,0;-3.5865,-1.0952,0;-4.2268,-1.3952,0;-.1252,-1.8157,0;-1.0655,-1.4755,0;.775,-3.7366,0;1.1152,-2.7962,0;-2.6462,-1.4354,0;-2.9864,-2.3757,0;-.1653,-3.3963,0;.1749,-2.456,0;-1.7058,-1.7756,0;-2.046,-2.7159,0;-1.1057,-3.0561,0;

Duplicates CHEMBL104135_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104135_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104135_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104135_s0_p7.sdf

Formula	C₁₅H₂₆NS
MW	252.44
InChIKey	AFLPJFUVXSSHKS-JKKJMDNFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.17
logP	2.5579
PSA	32.68
MR	79.5537
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	129.27969
PM7_Total_Energy_ev	-2550.75853
PM7_Electronic_Energy_ev	-19457.28136
PM7_Dipole_Debye	10.56659
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.2
PM7_LUMO_Energy_ev	-3.622
PM7_COSMO_Area_square_ang	309.82
PM7_COSMO_Volue_cubic_ang	347.11
PM7_Electron_Affinity_ev	3.622
PM7_Ionization_Energy_ev	11.2
PM7_Energy_Gap_ev	7.578
PM7_Global_Hardness_ev	3.789
PM7_Global_Softness_ev	0.26392187912377935
PM7_Chemical_Potential_ev	-7.411
PM7_Electronigativity_ev	7.411
PM7_Back_Donation_Energy_ev	-0.94725
PM7_Electrophilicity_ev	7.247680258643442
OPENEYE_Name	dipropyl-[[(5~{S})-4,5,6,7-tetrahydrobenzothiophen-5-yl]methyl]ammonium
SMILES	c1csc2c1CC(CC2)C[NH+](CCC)CCC
Canonical_SMILES	CCC[NH+](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/p+1/fC15H26NS/h16H/q+1
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/p+1/t13-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCN+SHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s16;/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;;1.8855,-3.6066,0;-3.7566,-1.5653,0;-.5954,-1.6456,0;.9451,-3.2664,0;-2.8163,-1.9055,0;.0048,-2.9262,0;-1.8759,-2.2458,0;-.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;2.0556,-3.1364,0;1.7154,-4.0768,0;2.3557,-3.7767,0;-3.9267,-2.0355,0;-3.5865,-1.0952,0;-4.2268,-1.3952,0;-.1252,-1.8157,0;-1.0655,-1.4755,0;.775,-3.7366,0;1.1152,-2.7962,0;-2.6462,-1.4354,0;-2.9864,-2.3757,0;-.1653,-3.3963,0;.1749,-2.456,0;-1.7058,-1.7756,0;-2.046,-2.7159,0;-1.1057,-3.0561,0;
Duplicates	CHEMBL104135_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104135_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104135_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104135_s0_p7.sdf