CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103441_p0 (3544)

Formula C₁₅H₂₁NS₂

MW 279.46

InChIKey VTSGZNIOFXBPQI-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 4.22

logP 4.3068

PSA 59.72

MR 83.387

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.5736

PM7_Total_Energy_ev -2664.91312

PM7_Electronic_Energy_ev -18802.71195

PM7_Dipole_Debye 1.63622

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.786

PM7_LUMO_Energy_ev -0.317

PM7_COSMO_Area_square_ang 328.97

PM7_COSMO_Volue_cubic_ang 362.71

PM7_Electron_Affinity_ev 0.317

PM7_Ionization_Energy_ev 8.786

PM7_Energy_Gap_ev 8.469

PM7_Global_Hardness_ev 4.2345

PM7_Global_Softness_ev 0.2361553902467824

PM7_Chemical_Potential_ev -4.5515

PM7_Electronigativity_ev 4.5515

PM7_Back_Donation_Energy_ev -1.058625

PM7_Electrophilicity_ev 2.4461155095052542

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

SMILES c1cc(sc1)CCN(CCc2ccsc2)CCC

Canonical_SMILES CCCN(CCc1cscc1)CCc1cccs1

InChI 1/C15H21NS2/c1-2-8-16(9-5-14-7-12-17-13-14)10-6-15-4-3-11-18-15/h3-4,7,11-13H,2,5-6,8-10H2,1H3

InChI_3D 1S/C15H21NS2/c1-2-8-16(9-5-14-7-12-17-13-14)10-6-15-4-3-11-18-15/h3-4,7,11-13H,2,5-6,8-10H2,1H3

AuxInfo 1/0/N:9,12,1,2,10,11,3,15,13,14,4,5,6,7,8,16,17,18/rA:39cCCCCCCCCCCCCCCCNSSHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;d3;;s3d6;d2;;s7;s8;s9;s10;s11;s12;s13s14s15;s5s6;s4s8;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;1.0015,0,0;5.7116,5.2134,0;-.3065,.9518,0;5.6071,6.2078,0;4.1256,5.5529,0;4.7956,4.8084,0;1.3133,.9518,0;6.3944,-.1357,0;4.5863,3.8306,0;2.2648,1.2595,0;5.6522,.5345,0;4.377,2.8527,0;3.2163,1.5672,0;4.91,1.2047,0;4.1678,1.8749,0;4.6298,6.4217,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;6.1443,4.9628,0;-.7821,1.1061,0;5.9796,6.5413,0;3.6283,5.5012,0;6.7295,.2354,0;6.0593,-.5068,0;6.7655,-.4707,0;4.0974,3.9352,0;5.0753,3.7259,0;2.4186,.7837,0;2.1109,1.7352,0;5.9873,.9056,0;5.3171,.1634,0;3.8881,2.9573,0;4.866,2.7481,0;3.3701,1.0914,0;3.0624,2.0429,0;5.2451,1.5758,0;4.5749,.8336,0;

Duplicates CHEMBL103441_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103441_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103441_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103441_p0.sdf

Formula	C₁₅H₂₁NS₂
MW	279.46
InChIKey	VTSGZNIOFXBPQI-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	4.22
logP	4.3068
PSA	59.72
MR	83.387
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.5736
PM7_Total_Energy_ev	-2664.91312
PM7_Electronic_Energy_ev	-18802.71195
PM7_Dipole_Debye	1.63622
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.786
PM7_LUMO_Energy_ev	-0.317
PM7_COSMO_Area_square_ang	328.97
PM7_COSMO_Volue_cubic_ang	362.71
PM7_Electron_Affinity_ev	0.317
PM7_Ionization_Energy_ev	8.786
PM7_Energy_Gap_ev	8.469
PM7_Global_Hardness_ev	4.2345
PM7_Global_Softness_ev	0.2361553902467824
PM7_Chemical_Potential_ev	-4.5515
PM7_Electronigativity_ev	4.5515
PM7_Back_Donation_Energy_ev	-1.058625
PM7_Electrophilicity_ev	2.4461155095052542
OPENEYE_Name	~{N}-[2-(2-thienyl)ethyl]-~{N}-[2-(3-thienyl)ethyl]propan-1-amine
SMILES	c1cc(sc1)CCN(CCc2ccsc2)CCC
Canonical_SMILES	CCCN(CCc1cscc1)CCc1cccs1
InChI	1/C15H21NS2/c1-2-8-16(9-5-14-7-12-17-13-14)10-6-15-4-3-11-18-15/h3-4,7,11-13H,2,5-6,8-10H2,1H3
InChI_3D	1S/C15H21NS2/c1-2-8-16(9-5-14-7-12-17-13-14)10-6-15-4-3-11-18-15/h3-4,7,11-13H,2,5-6,8-10H2,1H3
AuxInfo	1/0/N:9,12,1,2,10,11,3,15,13,14,4,5,6,7,8,16,17,18/rA:39cCCCCCCCCCCCCCCCNSSHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;d3;;s3d6;d2;;s7;s8;s9;s10;s11;s12;s13s14s15;s5s6;s4s8;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;1.0015,0,0;5.7116,5.2134,0;-.3065,.9518,0;5.6071,6.2078,0;4.1256,5.5529,0;4.7956,4.8084,0;1.3133,.9518,0;6.3944,-.1357,0;4.5863,3.8306,0;2.2648,1.2595,0;5.6522,.5345,0;4.377,2.8527,0;3.2163,1.5672,0;4.91,1.2047,0;4.1678,1.8749,0;4.6298,6.4217,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;6.1443,4.9628,0;-.7821,1.1061,0;5.9796,6.5413,0;3.6283,5.5012,0;6.7295,.2354,0;6.0593,-.5068,0;6.7655,-.4707,0;4.0974,3.9352,0;5.0753,3.7259,0;2.4186,.7837,0;2.1109,1.7352,0;5.9873,.9056,0;5.3171,.1634,0;3.8881,2.9573,0;4.866,2.7481,0;3.3701,1.0914,0;3.0624,2.0429,0;5.2451,1.5758,0;4.5749,.8336,0;
Duplicates	CHEMBL103441_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103441_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103441_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103441_p0.sdf