CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194973_p7 (108166)

Formula C₇H₁₂NOS

MW 158.24

InChIKey HDALHOAZSOWZLX-XVQLEEAZNA-O

Entry_Date 2023-11-01

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 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.24

logP 0.4499

PSA 54.08

MR 44.6434

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 130.93069

PM7_Total_Energy_ev -1672.94202

PM7_Electronic_Energy_ev -8806.23472

PM7_Dipole_Debye 7.33154

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.154

PM7_LUMO_Energy_ev -4.149

PM7_COSMO_Area_square_ang 194.68

PM7_COSMO_Volue_cubic_ang 196.07

PM7_Electron_Affinity_ev 4.149

PM7_Ionization_Energy_ev 12.154

PM7_Energy_Gap_ev 8.005

PM7_Global_Hardness_ev 4.0025

PM7_Global_Softness_ev 0.24984384759525297

PM7_Chemical_Potential_ev -8.1515

PM7_Electronigativity_ev 8.1515

PM7_Back_Donation_Energy_ev -1.000625

PM7_Electrophilicity_ev 8.300681105559025

OPENEYE_Name (3-methoxy-2-thienyl)methyl-methyl-ammonium

SMILES c1csc(c1OC)C[NH2+]C

Canonical_SMILES C[NH2+]Cc1sccc1OC

InChI 1/C7H11NOS/c1-8-5-7-6(9-2)3-4-10-7/h3-4,8H,5H2,1-2H3/p+1/fC7H12NOS/h8H/q+1

InChI_3D 1S/C7H11NOS/c1-8-5-7-6(9-2)3-4-10-7/h3-4,8H,5H2,1-2H3/p+1

AuxInfo 1/1/N:5,6,1,2,7,3,4,8,9,10/F:m/rA:22nCCCCCCCN+OSHHHHHHHHHHHH/rB:d1;s1;d3;;;s4;s5s7;s3s6;s2s4;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;/rC:;-.3065,.9518,0;1.0015,0,0;1.3133,.9518,0;1.6494,3.1625,0;2.583,-.7064,0;2.2648,1.2595,0;1.9571,2.211,0;1.5883,-.8097,0;.5008,1.5426,0;-.2944,-.4041,0;-.7821,1.1061,0;1.1737,3.0086,0;2.1252,3.3163,0;1.4956,3.6382,0;2.5313,-.2091,0;2.6346,-1.2037,0;3.0803,-.6547,0;2.7405,1.4133,0;2.4186,.7837,0;2.4328,2.3648,0;1.4814,2.0571,0;

Duplicates ChEBI194973_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194973_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194973_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194973_p7.sdf

Formula	C₇H₁₂NOS
MW	158.24
InChIKey	HDALHOAZSOWZLX-XVQLEEAZNA-O
Entry_Date	2023-11-01
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	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.24
logP	0.4499
PSA	54.08
MR	44.6434
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	130.93069
PM7_Total_Energy_ev	-1672.94202
PM7_Electronic_Energy_ev	-8806.23472
PM7_Dipole_Debye	7.33154
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.154
PM7_LUMO_Energy_ev	-4.149
PM7_COSMO_Area_square_ang	194.68
PM7_COSMO_Volue_cubic_ang	196.07
PM7_Electron_Affinity_ev	4.149
PM7_Ionization_Energy_ev	12.154
PM7_Energy_Gap_ev	8.005
PM7_Global_Hardness_ev	4.0025
PM7_Global_Softness_ev	0.24984384759525297
PM7_Chemical_Potential_ev	-8.1515
PM7_Electronigativity_ev	8.1515
PM7_Back_Donation_Energy_ev	-1.000625
PM7_Electrophilicity_ev	8.300681105559025
OPENEYE_Name	(3-methoxy-2-thienyl)methyl-methyl-ammonium
SMILES	c1csc(c1OC)C[NH2+]C
Canonical_SMILES	C[NH2+]Cc1sccc1OC
InChI	1/C7H11NOS/c1-8-5-7-6(9-2)3-4-10-7/h3-4,8H,5H2,1-2H3/p+1/fC7H12NOS/h8H/q+1
InChI_3D	1S/C7H11NOS/c1-8-5-7-6(9-2)3-4-10-7/h3-4,8H,5H2,1-2H3/p+1
AuxInfo	1/1/N:5,6,1,2,7,3,4,8,9,10/F:m/rA:22nCCCCCCCN+OSHHHHHHHHHHHH/rB:d1;s1;d3;;;s4;s5s7;s3s6;s2s4;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;/rC:;-.3065,.9518,0;1.0015,0,0;1.3133,.9518,0;1.6494,3.1625,0;2.583,-.7064,0;2.2648,1.2595,0;1.9571,2.211,0;1.5883,-.8097,0;.5008,1.5426,0;-.2944,-.4041,0;-.7821,1.1061,0;1.1737,3.0086,0;2.1252,3.3163,0;1.4956,3.6382,0;2.5313,-.2091,0;2.6346,-1.2037,0;3.0803,-.6547,0;2.7405,1.4133,0;2.4186,.7837,0;2.4328,2.3648,0;1.4814,2.0571,0;
Duplicates	ChEBI194973_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194973_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194973_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194973_p7.sdf