CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105623_p0 (5824)

Formula C₁₅H₂₁NS₂

MW 279.46

InChIKey KBDGMPYTNATHKA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

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 4.28

logP 4.3068

PSA 59.72

MR 83.387

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.79155

PM7_Total_Energy_ev -2664.85789

PM7_Electronic_Energy_ev -18803.5102

PM7_Dipole_Debye 1.63412

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.719

PM7_LUMO_Energy_ev -0.297

PM7_COSMO_Area_square_ang 330.95

PM7_COSMO_Volue_cubic_ang 364.6

PM7_Electron_Affinity_ev 0.297

PM7_Ionization_Energy_ev 8.719

PM7_Energy_Gap_ev 8.422

PM7_Global_Hardness_ev 4.211

PM7_Global_Softness_ev 0.23747328425552125

PM7_Chemical_Potential_ev -4.508

PM7_Electronigativity_ev 4.508

PM7_Back_Donation_Energy_ev -1.05275

PM7_Electrophilicity_ev 2.412973640465448

OPENEYE_Name ~{N},~{N}-bis[2-(3-thienyl)ethyl]propan-1-amine

SMILES c1cscc1CCN(CCc2ccsc2)CCC

Canonical_SMILES CCCN(CCc1ccsc1)CCc1ccsc1

InChI 1/C15H21NS2/c1-2-7-16(8-3-14-5-10-17-12-14)9-4-15-6-11-18-13-15/h5-6,10-13H,2-4,7-9H2,1H3

InChI_3D 1S/C15H21NS2/c1-2-7-16(8-3-14-5-10-17-12-14)9-4-15-6-11-18-13-15/h5-6,10-13H,2-4,7-9H2,1H3

AuxInfo 1/0/N:9,12,10,11,1,2,15,13,14,3,4,5,6,7,8,16,17,18/E:(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(17,18)/rA:39nCCCCCCCCCCCCCCCNSSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;;s7;s8;s9;s10;s11;s12;s13s14s15;s3s5;s4s6;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;6.2466,-1.2519,0;-.3065,.9518,0;7.2242,-1.4623,0;1.3133,.9518,0;6.4143,-2.8651,0;1.0015,0,0;5.7459,-2.1192,0;1.5384,-5.1683,0;1.5883,-.8097,0;4.7512,-2.2225,0;1.9462,-4.2553,0;2.1751,-1.6195,0;3.7566,-2.3258,0;2.3541,-3.3422,0;2.7619,-2.4292,0;.5008,1.5426,0;7.3321,-2.4569,0;-.2944,-.4041,0;6.0438,-.7948,0;-.7821,1.1061,0;7.5956,-1.1276,0;1.789,1.1056,0;6.3096,-3.354,0;1.0819,-4.9644,0;1.9949,-5.3723,0;1.3345,-5.6249,0;1.9932,-.5163,0;1.1834,-1.1031,0;4.8029,-2.7198,0;4.6996,-1.7252,0;1.4897,-4.0514,0;2.4028,-4.4592,0;2.58,-1.326,0;1.7703,-1.9129,0;3.8082,-2.8232,0;3.7049,-1.8285,0;1.8976,-3.1383,0;2.8106,-3.5462,0;

Duplicates CHEMBL105623_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105623_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105623_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105623_p0.sdf

Formula	C₁₅H₂₁NS₂
MW	279.46
InChIKey	KBDGMPYTNATHKA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
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	4.28
logP	4.3068
PSA	59.72
MR	83.387
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.79155
PM7_Total_Energy_ev	-2664.85789
PM7_Electronic_Energy_ev	-18803.5102
PM7_Dipole_Debye	1.63412
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.719
PM7_LUMO_Energy_ev	-0.297
PM7_COSMO_Area_square_ang	330.95
PM7_COSMO_Volue_cubic_ang	364.6
PM7_Electron_Affinity_ev	0.297
PM7_Ionization_Energy_ev	8.719
PM7_Energy_Gap_ev	8.422
PM7_Global_Hardness_ev	4.211
PM7_Global_Softness_ev	0.23747328425552125
PM7_Chemical_Potential_ev	-4.508
PM7_Electronigativity_ev	4.508
PM7_Back_Donation_Energy_ev	-1.05275
PM7_Electrophilicity_ev	2.412973640465448
OPENEYE_Name	~{N},~{N}-bis[2-(3-thienyl)ethyl]propan-1-amine
SMILES	c1cscc1CCN(CCc2ccsc2)CCC
Canonical_SMILES	CCCN(CCc1ccsc1)CCc1ccsc1
InChI	1/C15H21NS2/c1-2-7-16(8-3-14-5-10-17-12-14)9-4-15-6-11-18-13-15/h5-6,10-13H,2-4,7-9H2,1H3
InChI_3D	1S/C15H21NS2/c1-2-7-16(8-3-14-5-10-17-12-14)9-4-15-6-11-18-13-15/h5-6,10-13H,2-4,7-9H2,1H3
AuxInfo	1/0/N:9,12,10,11,1,2,15,13,14,3,4,5,6,7,8,16,17,18/E:(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(17,18)/rA:39nCCCCCCCCCCCCCCCNSSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;;s7;s8;s9;s10;s11;s12;s13s14s15;s3s5;s4s6;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;6.2466,-1.2519,0;-.3065,.9518,0;7.2242,-1.4623,0;1.3133,.9518,0;6.4143,-2.8651,0;1.0015,0,0;5.7459,-2.1192,0;1.5384,-5.1683,0;1.5883,-.8097,0;4.7512,-2.2225,0;1.9462,-4.2553,0;2.1751,-1.6195,0;3.7566,-2.3258,0;2.3541,-3.3422,0;2.7619,-2.4292,0;.5008,1.5426,0;7.3321,-2.4569,0;-.2944,-.4041,0;6.0438,-.7948,0;-.7821,1.1061,0;7.5956,-1.1276,0;1.789,1.1056,0;6.3096,-3.354,0;1.0819,-4.9644,0;1.9949,-5.3723,0;1.3345,-5.6249,0;1.9932,-.5163,0;1.1834,-1.1031,0;4.8029,-2.7198,0;4.6996,-1.7252,0;1.4897,-4.0514,0;2.4028,-4.4592,0;2.58,-1.326,0;1.7703,-1.9129,0;3.8082,-2.8232,0;3.7049,-1.8285,0;1.8976,-3.1383,0;2.8106,-3.5462,0;
Duplicates	CHEMBL105623_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105623_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105623_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105623_p0.sdf