CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194988 (108187)

Formula C₁₁H₁₇NOS₂

MW 243.38

InChIKey ZTWMHMRCGQOATJ-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.69

logP 3.4005

PSA 82.64

MR 68.9792

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.19315

PM7_Total_Energy_ev -2416.19931

PM7_Electronic_Energy_ev -15252.62028

PM7_Dipole_Debye 2.21684

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.468

PM7_LUMO_Energy_ev -0.865

PM7_COSMO_Area_square_ang 269.94

PM7_COSMO_Volue_cubic_ang 301.32

PM7_Electron_Affinity_ev 0.865

PM7_Ionization_Energy_ev 8.468

PM7_Energy_Gap_ev 7.603

PM7_Global_Hardness_ev 3.8015

PM7_Global_Softness_ev 0.2630540576088386

PM7_Chemical_Potential_ev -4.6665

PM7_Electronigativity_ev 4.6665

PM7_Back_Donation_Energy_ev -0.950375

PM7_Electrophilicity_ev 2.8641618111271865

OPENEYE_Name ~{N}-(2-~{tert}-butylsulfanylethyl)thiophene-2-carboxamide

SMILES c1cc(sc1)C(=O)NCCSC(C)(C)C

Canonical_SMILES O=C(c1cccs1)NCCSC(C)(C)C

InChI 1/C11H17NOS2/c1-11(2,3)15-8-6-12-10(13)9-5-4-7-14-9/h4-5,7H,6,8H2,1-3H3,(H,12,13)/f/h12H

InChI_3D 1S/C11H17NOS2/c1-11(2,3)15-8-6-12-10(13)9-5-4-7-14-9/h4-5,7H,6,8H2,1-3H3,(H,12,13)

AuxInfo 1/1/N:6,7,8,1,2,9,3,10,4,5,11,12,13,14,15/E:(1,2,3)/F:m/E:m/rA:32nCCCCCCCCCCCNOSSHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;s4;;;;;s9;s6s7s8;s5s9;d5;s3s4;s10s11;s1;s2;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s12;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;-1.237,5.5882,0;.1754,5.6602,0;-1.1649,4.1758,0;1.7319,2.9075,0;.9897,3.5777,0;-.4948,4.918,0;2.4741,2.2373,0;3.007,.5893,0;.5008,1.5426,0;.2475,4.2479,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;-1.572,5.2171,0;-.9019,5.9593,0;-1.6081,5.9233,0;.5465,5.3251,0;.5105,6.0313,0;-.1957,5.9953,0;-.7938,3.8407,0;-1.536,4.5109,0;-1.5,3.8047,0;1.3968,2.5364,0;2.067,3.2786,0;.6546,3.2066,0;1.3247,3.9488,0;2.9498,2.3912,0;

Duplicates ChEBI194988

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194988.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194988.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194988.sdf

Formula	C₁₁H₁₇NOS₂
MW	243.38
InChIKey	ZTWMHMRCGQOATJ-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.69
logP	3.4005
PSA	82.64
MR	68.9792
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.19315
PM7_Total_Energy_ev	-2416.19931
PM7_Electronic_Energy_ev	-15252.62028
PM7_Dipole_Debye	2.21684
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.468
PM7_LUMO_Energy_ev	-0.865
PM7_COSMO_Area_square_ang	269.94
PM7_COSMO_Volue_cubic_ang	301.32
PM7_Electron_Affinity_ev	0.865
PM7_Ionization_Energy_ev	8.468
PM7_Energy_Gap_ev	7.603
PM7_Global_Hardness_ev	3.8015
PM7_Global_Softness_ev	0.2630540576088386
PM7_Chemical_Potential_ev	-4.6665
PM7_Electronigativity_ev	4.6665
PM7_Back_Donation_Energy_ev	-0.950375
PM7_Electrophilicity_ev	2.8641618111271865
OPENEYE_Name	~{N}-(2-~{tert}-butylsulfanylethyl)thiophene-2-carboxamide
SMILES	c1cc(sc1)C(=O)NCCSC(C)(C)C
Canonical_SMILES	O=C(c1cccs1)NCCSC(C)(C)C
InChI	1/C11H17NOS2/c1-11(2,3)15-8-6-12-10(13)9-5-4-7-14-9/h4-5,7H,6,8H2,1-3H3,(H,12,13)/f/h12H
InChI_3D	1S/C11H17NOS2/c1-11(2,3)15-8-6-12-10(13)9-5-4-7-14-9/h4-5,7H,6,8H2,1-3H3,(H,12,13)
AuxInfo	1/1/N:6,7,8,1,2,9,3,10,4,5,11,12,13,14,15/E:(1,2,3)/F:m/E:m/rA:32nCCCCCCCCCCCNOSSHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;s4;;;;;s9;s6s7s8;s5s9;d5;s3s4;s10s11;s1;s2;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s12;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;-1.237,5.5882,0;.1754,5.6602,0;-1.1649,4.1758,0;1.7319,2.9075,0;.9897,3.5777,0;-.4948,4.918,0;2.4741,2.2373,0;3.007,.5893,0;.5008,1.5426,0;.2475,4.2479,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;-1.572,5.2171,0;-.9019,5.9593,0;-1.6081,5.9233,0;.5465,5.3251,0;.5105,6.0313,0;-.1957,5.9953,0;-.7938,3.8407,0;-1.536,4.5109,0;-1.5,3.8047,0;1.3968,2.5364,0;2.067,3.2786,0;.6546,3.2066,0;1.3247,3.9488,0;2.9498,2.3912,0;
Duplicates	ChEBI194988
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194988.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194988.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194988.sdf