CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103912_s0_p7 (4033)

Formula C₁₅H₂₆NS

MW 252.44

InChIKey MUVLUHKHFQKISJ-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 129.79515

PM7_Total_Energy_ev -2550.73532

PM7_Electronic_Energy_ev -19459.42301

PM7_Dipole_Debye 10.10093

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.209

PM7_LUMO_Energy_ev -3.649

PM7_COSMO_Area_square_ang 309.12

PM7_COSMO_Volue_cubic_ang 347.59

PM7_Electron_Affinity_ev 3.649

PM7_Ionization_Energy_ev 11.209

PM7_Energy_Gap_ev 7.56

PM7_Global_Hardness_ev 3.78

PM7_Global_Softness_ev 0.26455026455026454

PM7_Chemical_Potential_ev -7.429

PM7_Electronigativity_ev 7.429

PM7_Back_Donation_Energy_ev -0.945

PM7_Electrophilicity_ev 7.300269973544974

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

SMILES c1csc2c1CCC(C2)C[NH+](CCC)CCC

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

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/p+1/t13-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCN+SHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;-3.234,3.4763,0;-2.1805,-2.4305,0;-1.7228,.6985,0;-3.0584,2.4919,0;-2.3561,-1.446,0;-2.8829,1.5074,0;-2.5317,-.4615,0;-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;-2.7418,3.5641,0;-3.7263,3.3885,0;-3.3218,3.9686,0;-2.6727,-2.5182,0;-1.6883,-2.3427,0;-2.0927,-2.9227,0;-1.635,.2063,0;-1.8106,1.1908,0;-3.5507,2.4041,0;-2.5662,2.5797,0;-1.8639,-1.3582,0;-2.8483,-1.5338,0;-3.3751,1.4196,0;-2.3906,1.5952,0;-2.0395,-.3737,0;-3.0239,-.5493,0;-3.1995,.4351,0;

Duplicates CHEMBL103912_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103912_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103912_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103912_s0_p7.sdf

Formula	C₁₅H₂₆NS
MW	252.44
InChIKey	MUVLUHKHFQKISJ-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	129.79515
PM7_Total_Energy_ev	-2550.73532
PM7_Electronic_Energy_ev	-19459.42301
PM7_Dipole_Debye	10.10093
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.209
PM7_LUMO_Energy_ev	-3.649
PM7_COSMO_Area_square_ang	309.12
PM7_COSMO_Volue_cubic_ang	347.59
PM7_Electron_Affinity_ev	3.649
PM7_Ionization_Energy_ev	11.209
PM7_Energy_Gap_ev	7.56
PM7_Global_Hardness_ev	3.78
PM7_Global_Softness_ev	0.26455026455026454
PM7_Chemical_Potential_ev	-7.429
PM7_Electronigativity_ev	7.429
PM7_Back_Donation_Energy_ev	-0.945
PM7_Electrophilicity_ev	7.300269973544974
OPENEYE_Name	dipropyl-[[(6~{S})-4,5,6,7-tetrahydrobenzothiophen-6-yl]methyl]ammonium
SMILES	c1csc2c1CCC(C2)C[NH+](CCC)CCC
Canonical_SMILES	CCC[NH+](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/p+1/fC15H26NS/h16H/q+1
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/p+1/t13-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCN+SHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;-3.234,3.4763,0;-2.1805,-2.4305,0;-1.7228,.6985,0;-3.0584,2.4919,0;-2.3561,-1.446,0;-2.8829,1.5074,0;-2.5317,-.4615,0;-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;-2.7418,3.5641,0;-3.7263,3.3885,0;-3.3218,3.9686,0;-2.6727,-2.5182,0;-1.6883,-2.3427,0;-2.0927,-2.9227,0;-1.635,.2063,0;-1.8106,1.1908,0;-3.5507,2.4041,0;-2.5662,2.5797,0;-1.8639,-1.3582,0;-2.8483,-1.5338,0;-3.3751,1.4196,0;-2.3906,1.5952,0;-2.0395,-.3737,0;-3.0239,-.5493,0;-3.1995,.4351,0;
Duplicates	CHEMBL103912_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103912_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103912_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103912_s0_p7.sdf