CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110604_p7 (11466)

Formula C₇H₁₀NS

MW 140.22

InChIKey BDANGHOEUJLGFD-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 1.54

logP 1.0032

PSA 55.88

MR 43.1821

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 194.24824

PM7_Total_Energy_ev -1350.09435

PM7_Electronic_Energy_ev -6754.76447

PM7_Dipole_Debye 10.36732

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.538

PM7_LUMO_Energy_ev -4.357

PM7_COSMO_Area_square_ang 175.44

PM7_COSMO_Volue_cubic_ang 176.64

PM7_Electron_Affinity_ev 4.357

PM7_Ionization_Energy_ev 12.538

PM7_Energy_Gap_ev 8.181

PM7_Global_Hardness_ev 4.0905

PM7_Global_Softness_ev 0.2444688913335778

PM7_Chemical_Potential_ev -8.4475

PM7_Electronigativity_ev 8.4475

PM7_Back_Donation_Energy_ev -1.022625

PM7_Electrophilicity_ev 8.722681365358758

OPENEYE_Name 2-(2-thienyl)allylammonium

SMILES c1cc(sc1)C(=C)C[NH3+]

Canonical_SMILES [NH3+]CC(=C)c1cccs1

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

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

AuxInfo 1/1/N:5,1,2,3,7,6,4,8,9/F:m/rA:19nCCCCCCCN+SHHHHHHHHHH/rB:s1;d1;d2;;s4d5;s6;s7;s3s4;s1;s2;s3;s5;s5;s7;s7;s8;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;2.908,3.5506,0;3.8859,3.3413,0;3.5016,3.9349,0;

Duplicates CHEMBL110604_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110604_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110604_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110604_p7.sdf

Formula	C₇H₁₀NS
MW	140.22
InChIKey	BDANGHOEUJLGFD-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	1.54
logP	1.0032
PSA	55.88
MR	43.1821
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	194.24824
PM7_Total_Energy_ev	-1350.09435
PM7_Electronic_Energy_ev	-6754.76447
PM7_Dipole_Debye	10.36732
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.538
PM7_LUMO_Energy_ev	-4.357
PM7_COSMO_Area_square_ang	175.44
PM7_COSMO_Volue_cubic_ang	176.64
PM7_Electron_Affinity_ev	4.357
PM7_Ionization_Energy_ev	12.538
PM7_Energy_Gap_ev	8.181
PM7_Global_Hardness_ev	4.0905
PM7_Global_Softness_ev	0.2444688913335778
PM7_Chemical_Potential_ev	-8.4475
PM7_Electronigativity_ev	8.4475
PM7_Back_Donation_Energy_ev	-1.022625
PM7_Electrophilicity_ev	8.722681365358758
OPENEYE_Name	2-(2-thienyl)allylammonium
SMILES	c1cc(sc1)C(=C)C[NH3+]
Canonical_SMILES	[NH3+]CC(=C)c1cccs1
InChI	1/C7H9NS/c1-6(5-8)7-3-2-4-9-7/h2-4H,1,5,8H2/p+1/fC7H10NS/h8H/q+1
InChI_3D	1S/C7H9NS/c1-6(5-8)7-3-2-4-9-7/h2-4H,1,5,8H2/p+1
AuxInfo	1/1/N:5,1,2,3,7,6,4,8,9/F:m/rA:19nCCCCCCCN+SHHHHHHHHHH/rB:s1;d1;d2;;s4d5;s6;s7;s3s4;s1;s2;s3;s5;s5;s7;s7;s8;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;2.908,3.5506,0;3.8859,3.3413,0;3.5016,3.9349,0;
Duplicates	CHEMBL110604_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110604_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110604_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110604_p7.sdf