CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106130_p7 (6435)

Formula C₈H₁₂NS

MW 154.25

InChIKey WIVYGCZIJVATEK-OZHNLNSYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 22

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.03

logP 0.9545

PSA 44.85

MR 48.0834

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 190.80119

PM7_Total_Energy_ev -1499.97741

PM7_Electronic_Energy_ev -8038.46911

PM7_Dipole_Debye 9.29618

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.45

PM7_LUMO_Energy_ev -4.289

PM7_COSMO_Area_square_ang 195.78

PM7_COSMO_Volue_cubic_ang 200.95

PM7_Electron_Affinity_ev 4.289

PM7_Ionization_Energy_ev 12.45

PM7_Energy_Gap_ev 8.161

PM7_Global_Hardness_ev 4.0805

PM7_Global_Softness_ev 0.24506800637176818

PM7_Chemical_Potential_ev -8.3695

PM7_Electronigativity_ev 8.3695

PM7_Back_Donation_Energy_ev -1.020125

PM7_Electrophilicity_ev 8.583326828819997

OPENEYE_Name methyl-[2-(2-thienyl)allyl]ammonium

SMILES c1cc(sc1)C(=C)C[NH2+]C

Canonical_SMILES C[NH2+]CC(=C)c1cccs1

InChI 1/C8H11NS/c1-7(6-9-2)8-4-3-5-10-8/h3-5,9H,1,6H2,2H3/p+1/fC8H12NS/h9H/q+1

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

AuxInfo 1/1/N:5,7,1,2,3,8,6,4,9,10/F:m/rA:22nCCCCCCCCN+SHHHHHHHHHHHH/rB:s1;d1;d2;;s4d5;;s6;s7s8;s3s4;s1;s2;s3;s5;s5;s7;s7;s7;s8;s8;s9;s9;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.7206,.8201,0;2.9784,1.4902,0;3.6063,4.4238,0;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;3.1173,4.5285,0;4.0952,4.3192,0;3.7109,4.9127,0;2.6988,2.5727,0;3.6766,2.3635,0;2.908,3.5506,0;3.8859,3.3413,0;

Duplicates CHEMBL106130_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106130_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106130_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106130_p7.sdf

Formula	C₈H₁₂NS
MW	154.25
InChIKey	WIVYGCZIJVATEK-OZHNLNSYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	22
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.03
logP	0.9545
PSA	44.85
MR	48.0834
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	190.80119
PM7_Total_Energy_ev	-1499.97741
PM7_Electronic_Energy_ev	-8038.46911
PM7_Dipole_Debye	9.29618
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.45
PM7_LUMO_Energy_ev	-4.289
PM7_COSMO_Area_square_ang	195.78
PM7_COSMO_Volue_cubic_ang	200.95
PM7_Electron_Affinity_ev	4.289
PM7_Ionization_Energy_ev	12.45
PM7_Energy_Gap_ev	8.161
PM7_Global_Hardness_ev	4.0805
PM7_Global_Softness_ev	0.24506800637176818
PM7_Chemical_Potential_ev	-8.3695
PM7_Electronigativity_ev	8.3695
PM7_Back_Donation_Energy_ev	-1.020125
PM7_Electrophilicity_ev	8.583326828819997
OPENEYE_Name	methyl-[2-(2-thienyl)allyl]ammonium
SMILES	c1cc(sc1)C(=C)C[NH2+]C
Canonical_SMILES	C[NH2+]CC(=C)c1cccs1
InChI	1/C8H11NS/c1-7(6-9-2)8-4-3-5-10-8/h3-5,9H,1,6H2,2H3/p+1/fC8H12NS/h9H/q+1
InChI_3D	1S/C8H11NS/c1-7(6-9-2)8-4-3-5-10-8/h3-5,9H,1,6H2,2H3/p+1
AuxInfo	1/1/N:5,7,1,2,3,8,6,4,9,10/F:m/rA:22nCCCCCCCCN+SHHHHHHHHHHHH/rB:s1;d1;d2;;s4d5;;s6;s7s8;s3s4;s1;s2;s3;s5;s5;s7;s7;s7;s8;s8;s9;s9;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.7206,.8201,0;2.9784,1.4902,0;3.6063,4.4238,0;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;3.1173,4.5285,0;4.0952,4.3192,0;3.7109,4.9127,0;2.6988,2.5727,0;3.6766,2.3635,0;2.908,3.5506,0;3.8859,3.3413,0;
Duplicates	CHEMBL106130_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106130_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106130_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106130_p7.sdf