CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103428_p0 (3536)

Formula C₁₃H₂₆N₂S

MW 242.42

InChIKey LXFXJXKHUYWETH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.27

logP 2.0951

PSA 31.78

MR 77.415

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.35358

PM7_Total_Energy_ev -2497.13968

PM7_Electronic_Energy_ev -18834.52621

PM7_Dipole_Debye 2.29698

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.327

PM7_LUMO_Energy_ev 0.315

PM7_COSMO_Area_square_ang 288.05

PM7_COSMO_Volue_cubic_ang 331.67

PM7_Electron_Affinity_ev -0.315

PM7_Ionization_Energy_ev 8.327

PM7_Energy_Gap_ev 8.642

PM7_Global_Hardness_ev 4.321

PM7_Global_Softness_ev 0.23142791020597084

PM7_Chemical_Potential_ev -4.006

PM7_Electronigativity_ev 4.006

PM7_Back_Donation_Energy_ev -1.08025

PM7_Electrophilicity_ev 1.8569817171950938

OPENEYE_Name ~{N},~{N}-dimethyl-3-[(2~{R})-8-thia-2-azaspiro[4.5]decan-2-yl]propan-1-amine

SMILES C1CN(CC12CCSCC2)CCCN(C)C

Canonical_SMILES CN(CCCN1CCC2(C1)CCSCC2)C

InChI 1/C13H26N2S/c1-14(2)7-3-8-15-9-4-13(12-15)5-10-16-11-6-13/h3-12H2,1-2H3

InChI_3D 1S/C13H26N2S/c1-14(2)7-3-8-15-9-4-13(12-15)5-10-16-11-6-13/h3-12H2,1-2H3

AuxInfo 1/0/N:9,10,11,1,2,3,13,12,4,6,7,5,8,15,14,16/E:(1,2)(5,6)(10,11)/rA:42cCCCCCCCCCCCCCNNSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s2;s3;s1s2s3s5;;;;s11;s11;s4s5s12;s9s10s13;s6s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;/rC:2.6088,.8144,0;1.5163,-.869,0;1.5163,.8746,0;3.57,.5074,0;2.617,-.8182,0;.5073,-.869,0;.5073,.8746,0;2.0197,-.0049,0;6.7232,-3.8316,0;7.7343,-2.4253,0;5.1989,-1.6691,0;4.3869,-1.0853,0;6.0108,-2.2528,0;3.575,-.5016,0;6.8228,-2.8366,0;;2.1746,1.0622,0;2.8099,1.2722,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;3.6715,.997,0;4.0675,.4576,0;2.8227,-1.2739,0;2.1853,-1.0704,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;6.2257,-3.7818,0;7.2207,-3.8814,0;6.6734,-4.3291,0;7.9399,-2.881,0;7.5286,-1.9695,0;8.19,-2.2196,0;4.907,-2.0751,0;5.4907,-1.2631,0;4.0951,-1.4913,0;4.6788,-.6794,0;5.7189,-2.6588,0;6.3027,-1.8469,0;

Duplicates CHEMBL103428_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103428_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103428_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103428_p0.sdf

Formula	C₁₃H₂₆N₂S
MW	242.42
InChIKey	LXFXJXKHUYWETH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.27
logP	2.0951
PSA	31.78
MR	77.415
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.35358
PM7_Total_Energy_ev	-2497.13968
PM7_Electronic_Energy_ev	-18834.52621
PM7_Dipole_Debye	2.29698
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.327
PM7_LUMO_Energy_ev	0.315
PM7_COSMO_Area_square_ang	288.05
PM7_COSMO_Volue_cubic_ang	331.67
PM7_Electron_Affinity_ev	-0.315
PM7_Ionization_Energy_ev	8.327
PM7_Energy_Gap_ev	8.642
PM7_Global_Hardness_ev	4.321
PM7_Global_Softness_ev	0.23142791020597084
PM7_Chemical_Potential_ev	-4.006
PM7_Electronigativity_ev	4.006
PM7_Back_Donation_Energy_ev	-1.08025
PM7_Electrophilicity_ev	1.8569817171950938
OPENEYE_Name	~{N},~{N}-dimethyl-3-[(2~{R})-8-thia-2-azaspiro[4.5]decan-2-yl]propan-1-amine
SMILES	C1CN(CC12CCSCC2)CCCN(C)C
Canonical_SMILES	CN(CCCN1CCC2(C1)CCSCC2)C
InChI	1/C13H26N2S/c1-14(2)7-3-8-15-9-4-13(12-15)5-10-16-11-6-13/h3-12H2,1-2H3
InChI_3D	1S/C13H26N2S/c1-14(2)7-3-8-15-9-4-13(12-15)5-10-16-11-6-13/h3-12H2,1-2H3
AuxInfo	1/0/N:9,10,11,1,2,3,13,12,4,6,7,5,8,15,14,16/E:(1,2)(5,6)(10,11)/rA:42cCCCCCCCCCCCCCNNSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s2;s3;s1s2s3s5;;;;s11;s11;s4s5s12;s9s10s13;s6s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;/rC:2.6088,.8144,0;1.5163,-.869,0;1.5163,.8746,0;3.57,.5074,0;2.617,-.8182,0;.5073,-.869,0;.5073,.8746,0;2.0197,-.0049,0;6.7232,-3.8316,0;7.7343,-2.4253,0;5.1989,-1.6691,0;4.3869,-1.0853,0;6.0108,-2.2528,0;3.575,-.5016,0;6.8228,-2.8366,0;;2.1746,1.0622,0;2.8099,1.2722,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;3.6715,.997,0;4.0675,.4576,0;2.8227,-1.2739,0;2.1853,-1.0704,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;6.2257,-3.7818,0;7.2207,-3.8814,0;6.6734,-4.3291,0;7.9399,-2.881,0;7.5286,-1.9695,0;8.19,-2.2196,0;4.907,-2.0751,0;5.4907,-1.2631,0;4.0951,-1.4913,0;4.6788,-.6794,0;5.7189,-2.6588,0;6.3027,-1.8469,0;
Duplicates	CHEMBL103428_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103428_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103428_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103428_p0.sdf