CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194991_m2_p7 (108192)

Formula C₁₀H₁₂NS

MW 178.27

InChIKey FKHVKIIMXLUFHI-HMGXNXHTNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 2

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 2.66

logP 1.5945

PSA 44.85

MR 55.6574

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 188.71565

PM7_Total_Energy_ev -1746.25461

PM7_Electronic_Energy_ev -9880.21261

PM7_Dipole_Debye 11.83973

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.728

PM7_LUMO_Energy_ev -4.428

PM7_COSMO_Area_square_ang 214.81

PM7_COSMO_Volue_cubic_ang 221.27

PM7_Electron_Affinity_ev 4.428

PM7_Ionization_Energy_ev 11.728

PM7_Energy_Gap_ev 7.3

PM7_Global_Hardness_ev 3.65

PM7_Global_Softness_ev 0.273972602739726

PM7_Chemical_Potential_ev -8.078

PM7_Electronigativity_ev 8.078

PM7_Back_Donation_Energy_ev -0.9125

PM7_Electrophilicity_ev 8.938915616438356

OPENEYE_Name benzothiophen-2-ylmethyl(methyl)ammonium

SMILES c1ccc2c(c1)cc(s2)C[NH2+]C

Canonical_SMILES C[NH2+]Cc1cc2c(s1)cccc2

InChI 1/C10H11NS/c1-11-7-9-6-8-4-2-3-5-10(8)12-9/h2-6,11H,7H2,1H3/p+1/fC10H12NS/h11H/q+1

InChI_3D 1S/C10H11NS/c1-11-7-9-6-8-4-2-3-5-10(8)12-9/h2-6,11H,7H2,1H3/p+1

AuxInfo 1/1/N:9,1,2,3,4,5,10,6,8,7,11,12/F:m/rA:24nCCCCCCCCCCN+SHHHHHHHHHHHH/rB:d1;s1;s2;;d3s5;d4s6;d5;;s8;s9s10;s7s8;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s11;s11;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;6.2858,.5025,0;4.2858,.5024,0;5.2858,.5024,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.8483,-.788,0;6.2858,1.0025,0;6.2858,.0025,0;6.7858,.5025,0;4.2858,1.0024,0;4.2858,.0024,0;5.2858,.0024,0;5.2858,1.0024,0;

Duplicates ChEBI194991_m2_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194991_m2_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194991_m2_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194991_m2_p7.sdf

Formula	C₁₀H₁₂NS
MW	178.27
InChIKey	FKHVKIIMXLUFHI-HMGXNXHTNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	2
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	2.66
logP	1.5945
PSA	44.85
MR	55.6574
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	188.71565
PM7_Total_Energy_ev	-1746.25461
PM7_Electronic_Energy_ev	-9880.21261
PM7_Dipole_Debye	11.83973
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.728
PM7_LUMO_Energy_ev	-4.428
PM7_COSMO_Area_square_ang	214.81
PM7_COSMO_Volue_cubic_ang	221.27
PM7_Electron_Affinity_ev	4.428
PM7_Ionization_Energy_ev	11.728
PM7_Energy_Gap_ev	7.3
PM7_Global_Hardness_ev	3.65
PM7_Global_Softness_ev	0.273972602739726
PM7_Chemical_Potential_ev	-8.078
PM7_Electronigativity_ev	8.078
PM7_Back_Donation_Energy_ev	-0.9125
PM7_Electrophilicity_ev	8.938915616438356
OPENEYE_Name	benzothiophen-2-ylmethyl(methyl)ammonium
SMILES	c1ccc2c(c1)cc(s2)C[NH2+]C
Canonical_SMILES	C[NH2+]Cc1cc2c(s1)cccc2
InChI	1/C10H11NS/c1-11-7-9-6-8-4-2-3-5-10(8)12-9/h2-6,11H,7H2,1H3/p+1/fC10H12NS/h11H/q+1
InChI_3D	1S/C10H11NS/c1-11-7-9-6-8-4-2-3-5-10(8)12-9/h2-6,11H,7H2,1H3/p+1
AuxInfo	1/1/N:9,1,2,3,4,5,10,6,8,7,11,12/F:m/rA:24nCCCCCCCCCCN+SHHHHHHHHHHHH/rB:d1;s1;s2;;d3s5;d4s6;d5;;s8;s9s10;s7s8;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s11;s11;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;6.2858,.5025,0;4.2858,.5024,0;5.2858,.5024,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.8483,-.788,0;6.2858,1.0025,0;6.2858,.0025,0;6.7858,.5025,0;4.2858,1.0024,0;4.2858,.0024,0;5.2858,.0024,0;5.2858,1.0024,0;
Duplicates	ChEBI194991_m2_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194991_m2_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194991_m2_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194991_m2_p7.sdf