CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103622_s0_p7 (3735)

Formula C₁₄H₂₄NS

MW 238.41

InChIKey GTEKPTHVDJVUHM-ZINDXFKWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 5

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 3.96

logP 2.3103

PSA 32.68

MR 74.7467

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 133.31952

PM7_Total_Energy_ev -2400.81662

PM7_Electronic_Energy_ev -18098.58438

PM7_Dipole_Debye 8.19887

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.546

PM7_LUMO_Energy_ev -3.51

PM7_COSMO_Area_square_ang 279.19

PM7_COSMO_Volue_cubic_ang 324.35

PM7_Electron_Affinity_ev 3.51

PM7_Ionization_Energy_ev 11.546

PM7_Energy_Gap_ev 8.036

PM7_Global_Hardness_ev 4.018

PM7_Global_Softness_ev 0.24888003982080636

PM7_Chemical_Potential_ev -7.528

PM7_Electronigativity_ev 7.528

PM7_Back_Donation_Energy_ev -1.0045

PM7_Electrophilicity_ev 7.052113489298158

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

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

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

InChI 1/C14H23NS/c1-3-8-15(9-4-2)13-5-6-14-12(11-13)7-10-16-14/h7,10,13H,3-6,8-9,11H2,1-2H3/p+1/fC14H24NS/h15H/q+1

InChI_3D 1S/C14H23NS/c1-3-8-15(9-4-2)13-5-6-14-12(11-13)7-10-16-14/h7,10,13H,3-6,8-9,11H2,1-2H3/p+1/t13-/m0/s1

AuxInfo 1/1/N:9,10,11,12,7,6,1,13,14,2,5,3,8,4,15,16/E:(1,2)(3,4)(8,9)/F:m/E:m/rA:40cCCCCCCCCCCCCCCN+SHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s3;s4;s6;s5s7;;;s9;s10;s11;s12;s8s13s14;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;/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;;-3.4164,-.625,0;-.3354,-3.8665,0;-2.4761,-.9652,0;-1.2758,-3.5263,0;-1.5357,-1.3054,0;-.9356,-2.586,0;-.5954,-1.6456,0;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;-3.2463,-.1548,0;-3.5865,-1.0952,0;-3.8866,-.4549,0;-.1653,-3.3963,0;-.5055,-4.3367,0;.1347,-4.0366,0;-2.6462,-1.4354,0;-2.306,-.495,0;-1.746,-3.3562,0;-1.4459,-3.9965,0;-1.7058,-1.7756,0;-1.3656,-.8352,0;-.4654,-2.7561,0;-1.4057,-2.4159,0;-.1252,-1.8157,0;

Duplicates CHEMBL103622_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103622_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103622_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103622_s0_p7.sdf

Formula	C₁₄H₂₄NS
MW	238.41
InChIKey	GTEKPTHVDJVUHM-ZINDXFKWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	5
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	3.96
logP	2.3103
PSA	32.68
MR	74.7467
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	133.31952
PM7_Total_Energy_ev	-2400.81662
PM7_Electronic_Energy_ev	-18098.58438
PM7_Dipole_Debye	8.19887
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.546
PM7_LUMO_Energy_ev	-3.51
PM7_COSMO_Area_square_ang	279.19
PM7_COSMO_Volue_cubic_ang	324.35
PM7_Electron_Affinity_ev	3.51
PM7_Ionization_Energy_ev	11.546
PM7_Energy_Gap_ev	8.036
PM7_Global_Hardness_ev	4.018
PM7_Global_Softness_ev	0.24888003982080636
PM7_Chemical_Potential_ev	-7.528
PM7_Electronigativity_ev	7.528
PM7_Back_Donation_Energy_ev	-1.0045
PM7_Electrophilicity_ev	7.052113489298158
OPENEYE_Name	dipropyl-[(5~{S})-4,5,6,7-tetrahydrobenzothiophen-5-yl]ammonium
SMILES	c1csc2c1CC(CC2)[NH+](CCC)CCC
Canonical_SMILES	CCC[NH+]([C@H]1CCc2c(C1)ccs2)CCC
InChI	1/C14H23NS/c1-3-8-15(9-4-2)13-5-6-14-12(11-13)7-10-16-14/h7,10,13H,3-6,8-9,11H2,1-2H3/p+1/fC14H24NS/h15H/q+1
InChI_3D	1S/C14H23NS/c1-3-8-15(9-4-2)13-5-6-14-12(11-13)7-10-16-14/h7,10,13H,3-6,8-9,11H2,1-2H3/p+1/t13-/m0/s1
AuxInfo	1/1/N:9,10,11,12,7,6,1,13,14,2,5,3,8,4,15,16/E:(1,2)(3,4)(8,9)/F:m/E:m/rA:40cCCCCCCCCCCCCCCN+SHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s3;s4;s6;s5s7;;;s9;s10;s11;s12;s8s13s14;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;/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;;-3.4164,-.625,0;-.3354,-3.8665,0;-2.4761,-.9652,0;-1.2758,-3.5263,0;-1.5357,-1.3054,0;-.9356,-2.586,0;-.5954,-1.6456,0;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;-3.2463,-.1548,0;-3.5865,-1.0952,0;-3.8866,-.4549,0;-.1653,-3.3963,0;-.5055,-4.3367,0;.1347,-4.0366,0;-2.6462,-1.4354,0;-2.306,-.495,0;-1.746,-3.3562,0;-1.4459,-3.9965,0;-1.7058,-1.7756,0;-1.3656,-.8352,0;-.4654,-2.7561,0;-1.4057,-2.4159,0;-.1252,-1.8157,0;
Duplicates	CHEMBL103622_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103622_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103622_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103622_s0_p7.sdf