CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103622_s0_p0 (3734)

Formula C₁₄H₂₃NS

MW 237.4

InChIKey GTEKPTHVDJVUHM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 5

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 3.96

logP 3.7274

PSA 31.48

MR 73.489

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.38218

PM7_Total_Energy_ev -2393.21639

PM7_Electronic_Energy_ev -17773.37703

PM7_Dipole_Debye 1.64978

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.482

PM7_LUMO_Energy_ev -0.125

PM7_COSMO_Area_square_ang 277.63

PM7_COSMO_Volue_cubic_ang 322.5

PM7_Electron_Affinity_ev 0.125

PM7_Ionization_Energy_ev 8.482

PM7_Energy_Gap_ev 8.357

PM7_Global_Hardness_ev 4.1785

PM7_Global_Softness_ev 0.23932033026205576

PM7_Chemical_Potential_ev -4.3035

PM7_Electronigativity_ev 4.3035

PM7_Back_Donation_Energy_ev -1.044625

PM7_Electrophilicity_ev 2.2161196900801725

OPENEYE_Name (5~{S})-~{N},~{N}-dipropyl-4,5,6,7-tetrahydrobenzothiophen-5-amine

SMILES c1csc2c1CC(CC2)N(CCC)CCC

Canonical_SMILES CCCN([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

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/t13-/m0/s1

AuxInfo 1/0/N:9,10,11,12,7,6,1,13,14,2,5,3,8,4,15,16/E:(1,2)(3,4)(8,9)/rA:39cCCCCCCCCCCCCCCNSHHHHHHHHHHHHHHHHHHHHHHH/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;/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;;-3.2936,-1.467,0;1.5926,-3.2348,0;-2.3092,-1.2914,0;.9483,-2.47,0;-1.3247,-1.1159,0;.3041,-1.7052,0;-.3402,-.9404,0;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;-3.3814,-.9748,0;-3.2058,-1.9592,0;-3.7859,-1.5548,0;1.2102,-3.5569,0;1.975,-2.9126,0;1.9147,-3.6172,0;-2.2214,-1.7837,0;-2.3969,-.7992,0;1.3307,-2.1478,0;.5659,-2.7921,0;-1.2369,-1.6081,0;-1.4125,-.6237,0;.6865,-1.383,0;-.0783,-2.0273,0;

Duplicates CHEMBL103622_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103622_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103622_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103622_s0_p0.sdf

Formula	C₁₄H₂₃NS
MW	237.4
InChIKey	GTEKPTHVDJVUHM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	5
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	3.96
logP	3.7274
PSA	31.48
MR	73.489
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.38218
PM7_Total_Energy_ev	-2393.21639
PM7_Electronic_Energy_ev	-17773.37703
PM7_Dipole_Debye	1.64978
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.482
PM7_LUMO_Energy_ev	-0.125
PM7_COSMO_Area_square_ang	277.63
PM7_COSMO_Volue_cubic_ang	322.5
PM7_Electron_Affinity_ev	0.125
PM7_Ionization_Energy_ev	8.482
PM7_Energy_Gap_ev	8.357
PM7_Global_Hardness_ev	4.1785
PM7_Global_Softness_ev	0.23932033026205576
PM7_Chemical_Potential_ev	-4.3035
PM7_Electronigativity_ev	4.3035
PM7_Back_Donation_Energy_ev	-1.044625
PM7_Electrophilicity_ev	2.2161196900801725
OPENEYE_Name	(5~{S})-~{N},~{N}-dipropyl-4,5,6,7-tetrahydrobenzothiophen-5-amine
SMILES	c1csc2c1CC(CC2)N(CCC)CCC
Canonical_SMILES	CCCN([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
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/t13-/m0/s1
AuxInfo	1/0/N:9,10,11,12,7,6,1,13,14,2,5,3,8,4,15,16/E:(1,2)(3,4)(8,9)/rA:39cCCCCCCCCCCCCCCNSHHHHHHHHHHHHHHHHHHHHHHH/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;/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;;-3.2936,-1.467,0;1.5926,-3.2348,0;-2.3092,-1.2914,0;.9483,-2.47,0;-1.3247,-1.1159,0;.3041,-1.7052,0;-.3402,-.9404,0;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;-3.3814,-.9748,0;-3.2058,-1.9592,0;-3.7859,-1.5548,0;1.2102,-3.5569,0;1.975,-2.9126,0;1.9147,-3.6172,0;-2.2214,-1.7837,0;-2.3969,-.7992,0;1.3307,-2.1478,0;.5659,-2.7921,0;-1.2369,-1.6081,0;-1.4125,-.6237,0;.6865,-1.383,0;-.0783,-2.0273,0;
Duplicates	CHEMBL103622_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103622_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103622_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103622_s0_p0.sdf