CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108921_p7 (9548)

Formula C₇H₁₀NS

MW 140.22

InChIKey MJZFHGILSSSGFK-TUJYYWKQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 19

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.6

logP 1.0032

PSA 55.88

MR 43.1821

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 192.35878

PM7_Total_Energy_ev -1350.16564

PM7_Electronic_Energy_ev -6796.45228

PM7_Dipole_Debye 11.08267

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.209

PM7_LUMO_Energy_ev -4.15

PM7_COSMO_Area_square_ang 177.01

PM7_COSMO_Volue_cubic_ang 180.55

PM7_Electron_Affinity_ev 4.15

PM7_Ionization_Energy_ev 12.209

PM7_Energy_Gap_ev 8.059

PM7_Global_Hardness_ev 4.0295

PM7_Global_Softness_ev 0.24816974810770567

PM7_Chemical_Potential_ev -8.1795

PM7_Electronigativity_ev 8.1795

PM7_Back_Donation_Energy_ev -1.007375

PM7_Electrophilicity_ev 8.301801743392481

OPENEYE_Name 2-(3-thienyl)allylammonium

SMILES c1cscc1C(=C)C[NH3+]

Canonical_SMILES [NH3+]CC(=C)c1cscc1

InChI 1/C7H9NS/c1-6(4-8)7-2-3-9-5-7/h2-3,5H,1,4,8H2/p+1/fC7H10NS/h8H/q+1

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

AuxInfo 1/1/N:5,1,2,7,3,6,4,8,9/F:m/rA:19nCCCCCCCN+SHHHHHHHHHH/rB:d1;;s1d3;;s4d5;s6;s7;s2s3;s1;s2;s3;s5;s5;s7;s7;s8;s8;s8;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;2.583,-.7064,0;1.5883,-.8097,0;1.1805,-1.7228,0;.7726,-2.6358,0;.5008,1.5426,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;2.8764,-1.1113,0;2.7869,-.2499,0;.7239,-1.5189,0;1.637,-1.9267,0;1.2292,-2.8398,0;.3161,-2.4319,0;.5687,-3.0924,0;

Duplicates CHEMBL108921_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108921_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108921_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108921_p7.sdf

Formula	C₇H₁₀NS
MW	140.22
InChIKey	MJZFHGILSSSGFK-TUJYYWKQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	19
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.6
logP	1.0032
PSA	55.88
MR	43.1821
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	192.35878
PM7_Total_Energy_ev	-1350.16564
PM7_Electronic_Energy_ev	-6796.45228
PM7_Dipole_Debye	11.08267
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.209
PM7_LUMO_Energy_ev	-4.15
PM7_COSMO_Area_square_ang	177.01
PM7_COSMO_Volue_cubic_ang	180.55
PM7_Electron_Affinity_ev	4.15
PM7_Ionization_Energy_ev	12.209
PM7_Energy_Gap_ev	8.059
PM7_Global_Hardness_ev	4.0295
PM7_Global_Softness_ev	0.24816974810770567
PM7_Chemical_Potential_ev	-8.1795
PM7_Electronigativity_ev	8.1795
PM7_Back_Donation_Energy_ev	-1.007375
PM7_Electrophilicity_ev	8.301801743392481
OPENEYE_Name	2-(3-thienyl)allylammonium
SMILES	c1cscc1C(=C)C[NH3+]
Canonical_SMILES	[NH3+]CC(=C)c1cscc1
InChI	1/C7H9NS/c1-6(4-8)7-2-3-9-5-7/h2-3,5H,1,4,8H2/p+1/fC7H10NS/h8H/q+1
InChI_3D	1S/C7H9NS/c1-6(4-8)7-2-3-9-5-7/h2-3,5H,1,4,8H2/p+1
AuxInfo	1/1/N:5,1,2,7,3,6,4,8,9/F:m/rA:19nCCCCCCCN+SHHHHHHHHHH/rB:d1;;s1d3;;s4d5;s6;s7;s2s3;s1;s2;s3;s5;s5;s7;s7;s8;s8;s8;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;2.583,-.7064,0;1.5883,-.8097,0;1.1805,-1.7228,0;.7726,-2.6358,0;.5008,1.5426,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;2.8764,-1.1113,0;2.7869,-.2499,0;.7239,-1.5189,0;1.637,-1.9267,0;1.2292,-2.8398,0;.3161,-2.4319,0;.5687,-3.0924,0;
Duplicates	CHEMBL108921_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108921_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108921_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108921_p7.sdf