CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106130_p0 (6434)

Formula C₈H₁₁NS

MW 153.24

InChIKey WIVYGCZIJVATEK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.03

logP 2.3716

PSA 40.27

MR 46.8257

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.19962

PM7_Total_Energy_ev -1492.88378

PM7_Electronic_Energy_ev -7752.61562

PM7_Dipole_Debye 2.05828

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.84

PM7_LUMO_Energy_ev -0.448

PM7_COSMO_Area_square_ang 194.99

PM7_COSMO_Volue_cubic_ang 198.17

PM7_Electron_Affinity_ev 0.448

PM7_Ionization_Energy_ev 8.84

PM7_Energy_Gap_ev 8.392

PM7_Global_Hardness_ev 4.196

PM7_Global_Softness_ev 0.23832221163012393

PM7_Chemical_Potential_ev -4.644

PM7_Electronigativity_ev 4.644

PM7_Back_Donation_Energy_ev -1.049

PM7_Electrophilicity_ev 2.5699161105815063

OPENEYE_Name ~{N}-methyl-2-(2-thienyl)prop-2-en-1-amine

SMILES c1cc(sc1)C(=C)CNC

Canonical_SMILES CNCC(=C)c1cccs1

InChI 1/C8H11NS/c1-7(6-9-2)8-4-3-5-10-8/h3-5,9H,1,6H2,2H3

InChI_3D 1S/C8H11NS/c1-7(6-9-2)8-4-3-5-10-8/h3-5,9H,1,6H2,2H3

AuxInfo 1/0/N:5,7,1,2,3,8,6,4,9,10/rA:21nCCCCCCCCNSHHHHHHHHHHH/rB:s1;d1;d2;;s4d5;;s6;s7s8;s3s4;s1;s2;s3;s5;s5;s7;s7;s7;s8;s8;s9;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.7206,.8201,0;2.9784,1.4902,0;2.6548,4.1161,0;3.1877,2.4681,0;3.397,3.446,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;4.1964,.9739,0;3.616,.3311,0;2.9898,4.4872,0;2.3197,3.745,0;2.2837,4.4512,0;2.6988,2.5727,0;3.6766,2.3635,0;3.8727,3.5998,0;

Duplicates CHEMBL106130_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106130_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106130_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106130_p0.sdf

Formula	C₈H₁₁NS
MW	153.24
InChIKey	WIVYGCZIJVATEK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.03
logP	2.3716
PSA	40.27
MR	46.8257
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.19962
PM7_Total_Energy_ev	-1492.88378
PM7_Electronic_Energy_ev	-7752.61562
PM7_Dipole_Debye	2.05828
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.84
PM7_LUMO_Energy_ev	-0.448
PM7_COSMO_Area_square_ang	194.99
PM7_COSMO_Volue_cubic_ang	198.17
PM7_Electron_Affinity_ev	0.448
PM7_Ionization_Energy_ev	8.84
PM7_Energy_Gap_ev	8.392
PM7_Global_Hardness_ev	4.196
PM7_Global_Softness_ev	0.23832221163012393
PM7_Chemical_Potential_ev	-4.644
PM7_Electronigativity_ev	4.644
PM7_Back_Donation_Energy_ev	-1.049
PM7_Electrophilicity_ev	2.5699161105815063
OPENEYE_Name	~{N}-methyl-2-(2-thienyl)prop-2-en-1-amine
SMILES	c1cc(sc1)C(=C)CNC
Canonical_SMILES	CNCC(=C)c1cccs1
InChI	1/C8H11NS/c1-7(6-9-2)8-4-3-5-10-8/h3-5,9H,1,6H2,2H3
InChI_3D	1S/C8H11NS/c1-7(6-9-2)8-4-3-5-10-8/h3-5,9H,1,6H2,2H3
AuxInfo	1/0/N:5,7,1,2,3,8,6,4,9,10/rA:21nCCCCCCCCNSHHHHHHHHHHH/rB:s1;d1;d2;;s4d5;;s6;s7s8;s3s4;s1;s2;s3;s5;s5;s7;s7;s7;s8;s8;s9;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.7206,.8201,0;2.9784,1.4902,0;2.6548,4.1161,0;3.1877,2.4681,0;3.397,3.446,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;4.1964,.9739,0;3.616,.3311,0;2.9898,4.4872,0;2.3197,3.745,0;2.2837,4.4512,0;2.6988,2.5727,0;3.6766,2.3635,0;3.8727,3.5998,0;
Duplicates	CHEMBL106130_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106130_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106130_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106130_p0.sdf