CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110604_p0 (11465)

Formula C₇H₉NS

MW 139.21

InChIKey BDANGHOEUJLGFD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.54

logP 2.4203

PSA 54.26

MR 41.9244

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.05526

PM7_Total_Energy_ev -1343.28488

PM7_Electronic_Energy_ev -6532.4587

PM7_Dipole_Debye 2.09888

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.172

PM7_LUMO_Energy_ev -0.781

PM7_COSMO_Area_square_ang 173.02

PM7_COSMO_Volue_cubic_ang 175.07

PM7_Electron_Affinity_ev 0.781

PM7_Ionization_Energy_ev 9.172

PM7_Energy_Gap_ev 8.391

PM7_Global_Hardness_ev 4.1955

PM7_Global_Softness_ev 0.23835061375283043

PM7_Chemical_Potential_ev -4.9765

PM7_Electronigativity_ev 4.9765

PM7_Back_Donation_Energy_ev -1.048875

PM7_Electrophilicity_ev 2.951442289357645

OPENEYE_Name 2-(2-thienyl)prop-2-en-1-amine

SMILES c1cc(sc1)C(=C)CN

Canonical_SMILES NCC(=C)c1cccs1

InChI 1/C7H9NS/c1-6(5-8)7-3-2-4-9-7/h2-4H,1,5,8H2

InChI_3D 1S/C7H9NS/c1-6(5-8)7-3-2-4-9-7/h2-4H,1,5,8H2

AuxInfo 1/0/N:5,1,2,3,7,6,4,8,9/rA:18nCCCCCCCNSHHHHHHHHH/rB:s1;d1;d2;;s4d5;s6;s7;s3s4;s1;s2;s3;s5;s5;s7;s7;s8;s8;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.7206,.8201,0;2.9784,1.4902,0;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;2.6988,2.5727,0;3.6766,2.3635,0;3.0259,3.781,0;3.8727,3.5998,0;

Duplicates CHEMBL110604_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110604_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110604_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110604_p0.sdf

Formula	C₇H₉NS
MW	139.21
InChIKey	BDANGHOEUJLGFD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.54
logP	2.4203
PSA	54.26
MR	41.9244
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.05526
PM7_Total_Energy_ev	-1343.28488
PM7_Electronic_Energy_ev	-6532.4587
PM7_Dipole_Debye	2.09888
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.172
PM7_LUMO_Energy_ev	-0.781
PM7_COSMO_Area_square_ang	173.02
PM7_COSMO_Volue_cubic_ang	175.07
PM7_Electron_Affinity_ev	0.781
PM7_Ionization_Energy_ev	9.172
PM7_Energy_Gap_ev	8.391
PM7_Global_Hardness_ev	4.1955
PM7_Global_Softness_ev	0.23835061375283043
PM7_Chemical_Potential_ev	-4.9765
PM7_Electronigativity_ev	4.9765
PM7_Back_Donation_Energy_ev	-1.048875
PM7_Electrophilicity_ev	2.951442289357645
OPENEYE_Name	2-(2-thienyl)prop-2-en-1-amine
SMILES	c1cc(sc1)C(=C)CN
Canonical_SMILES	NCC(=C)c1cccs1
InChI	1/C7H9NS/c1-6(5-8)7-3-2-4-9-7/h2-4H,1,5,8H2
InChI_3D	1S/C7H9NS/c1-6(5-8)7-3-2-4-9-7/h2-4H,1,5,8H2
AuxInfo	1/0/N:5,1,2,3,7,6,4,8,9/rA:18nCCCCCCCNSHHHHHHHHH/rB:s1;d1;d2;;s4d5;s6;s7;s3s4;s1;s2;s3;s5;s5;s7;s7;s8;s8;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.7206,.8201,0;2.9784,1.4902,0;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;2.6988,2.5727,0;3.6766,2.3635,0;3.0259,3.781,0;3.8727,3.5998,0;
Duplicates	CHEMBL110604_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110604_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110604_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110604_p0.sdf