CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108921_p0 (9547)

Formula C₇H₉NS

MW 139.21

InChIKey MJZFHGILSSSGFK-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 1.6

logP 2.4203

PSA 54.26

MR 41.9244

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.76397

PM7_Total_Energy_ev -1343.29004

PM7_Electronic_Energy_ev -6569.91516

PM7_Dipole_Debye 2.02796

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.959

PM7_LUMO_Energy_ev -0.635

PM7_COSMO_Area_square_ang 174.48

PM7_COSMO_Volue_cubic_ang 177.69

PM7_Electron_Affinity_ev 0.635

PM7_Ionization_Energy_ev 8.959

PM7_Energy_Gap_ev 8.324

PM7_Global_Hardness_ev 4.162

PM7_Global_Softness_ev 0.24026910139356078

PM7_Chemical_Potential_ev -4.797

PM7_Electronigativity_ev 4.797

PM7_Back_Donation_Energy_ev -1.0405

PM7_Electrophilicity_ev 2.7644412542047094

OPENEYE_Name 2-(3-thienyl)prop-2-en-1-amine

SMILES c1cscc1C(=C)CN

Canonical_SMILES NCC(=C)c1cscc1

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

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

AuxInfo 1/0/N:5,1,2,7,3,6,4,8,9/rA:18nCCCCCCCNSHHHHHHHHH/rB:d1;;s1d3;;s4d5;s6;s7;s2s3;s1;s2;s3;s5;s5;s7;s7;s8;s8;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;1.1805,-1.7228,0;1.5883,-.8097,0;2.583,-.7064,0;3.5776,-.6031,0;.5008,1.5426,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;1.4739,-2.1276,0;.6831,-1.7744,0;2.5313,-.2091,0;2.6346,-1.2037,0;3.7815,-.1465,0;3.871,-1.0079,0;

Duplicates CHEMBL108921_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108921_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108921_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108921_p0.sdf

Formula	C₇H₉NS
MW	139.21
InChIKey	MJZFHGILSSSGFK-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	1.6
logP	2.4203
PSA	54.26
MR	41.9244
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.76397
PM7_Total_Energy_ev	-1343.29004
PM7_Electronic_Energy_ev	-6569.91516
PM7_Dipole_Debye	2.02796
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.959
PM7_LUMO_Energy_ev	-0.635
PM7_COSMO_Area_square_ang	174.48
PM7_COSMO_Volue_cubic_ang	177.69
PM7_Electron_Affinity_ev	0.635
PM7_Ionization_Energy_ev	8.959
PM7_Energy_Gap_ev	8.324
PM7_Global_Hardness_ev	4.162
PM7_Global_Softness_ev	0.24026910139356078
PM7_Chemical_Potential_ev	-4.797
PM7_Electronigativity_ev	4.797
PM7_Back_Donation_Energy_ev	-1.0405
PM7_Electrophilicity_ev	2.7644412542047094
OPENEYE_Name	2-(3-thienyl)prop-2-en-1-amine
SMILES	c1cscc1C(=C)CN
Canonical_SMILES	NCC(=C)c1cscc1
InChI	1/C7H9NS/c1-6(4-8)7-2-3-9-5-7/h2-3,5H,1,4,8H2
InChI_3D	1S/C7H9NS/c1-6(4-8)7-2-3-9-5-7/h2-3,5H,1,4,8H2
AuxInfo	1/0/N:5,1,2,7,3,6,4,8,9/rA:18nCCCCCCCNSHHHHHHHHH/rB:d1;;s1d3;;s4d5;s6;s7;s2s3;s1;s2;s3;s5;s5;s7;s7;s8;s8;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;1.1805,-1.7228,0;1.5883,-.8097,0;2.583,-.7064,0;3.5776,-.6031,0;.5008,1.5426,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;1.4739,-2.1276,0;.6831,-1.7744,0;2.5313,-.2091,0;2.6346,-1.2037,0;3.7815,-.1465,0;3.871,-1.0079,0;
Duplicates	CHEMBL108921_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108921_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108921_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108921_p0.sdf