CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183752_s0 (98533)

Formula C₁₁H₁₃NO₂S

MW 223.29

InChIKey WFUOZPNGTQPNEE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.87

logP 2.8714

PSA 54.55

MR 61.5107

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.99499

PM7_Total_Energy_ev -2479.40277

PM7_Electronic_Energy_ev -14718.6508

PM7_Dipole_Debye 4.63039

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.374

PM7_LUMO_Energy_ev -0.614

PM7_COSMO_Area_square_ang 243.11

PM7_COSMO_Volue_cubic_ang 256.76

PM7_Electron_Affinity_ev 0.614

PM7_Ionization_Energy_ev 8.374

PM7_Energy_Gap_ev 7.76

PM7_Global_Hardness_ev 3.88

PM7_Global_Softness_ev 0.25773195876288657

PM7_Chemical_Potential_ev -4.494

PM7_Electronigativity_ev 4.494

PM7_Back_Donation_Energy_ev -0.97

PM7_Electrophilicity_ev 2.6025819587628867

OPENEYE_Name (3~{S})-1,1-dioxo-~{N}-(p-tolyl)-2,3-dihydrothiophen-3-amine

SMILES c1cc(ccc1C)NC2C=CS(=O)(=O)C2

Canonical_SMILES Cc1ccc(cc1)N[C@H]1C=CS(=O)(=O)C1

InChI 1/C11H13NO2S/c1-9-2-4-10(5-3-9)12-11-6-7-15(13,14)8-11/h2-7,11-12H,8H2,1H3

InChI_3D 1S/C11H13NO2S/c1-9-2-4-10(5-3-9)12-11-6-7-15(13,14)8-11/h2-7,11-12H,8H2,1H3/t11-/m0/s1

AuxInfo 1/0/N:11,1,2,3,4,7,8,9,5,6,10,12,13,14,15/E:(2,3)(4,5)(13,14)/CRV:15.6/rA:28cCCCCCCCCCCCNOOSHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;s7s9;s5;s6s10;;;s8s9d13d14;s1;s2;s3;s4;s7;s8;s9;s9;s10;s11;s11;s11;s12;/rC:3.5775,-2.3339,0;1.9265,-2.8674,0;3.2684,-1.3774,0;1.6174,-1.9109,0;2.905,-3.074,0;2.2868,-1.161,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;3.2125,-4.0256,0;1.9793,-.2095,0;-.1699,2.2843,0;1.1693,2.2863,0;.5008,1.5426,0;4.0662,-2.4393,0;1.5919,-3.2389,0;3.6046,-1.0074,0;1.1282,-1.8076,0;-.2944,-.4041,0;-.7821,1.1061,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;2.7367,-4.1793,0;3.6882,-3.8718,0;3.3662,-4.5014,0;2.3145,.1615,0;

Duplicates ChEBI183752_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183752_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183752_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183752_s0.sdf

Formula	C₁₁H₁₃NO₂S
MW	223.29
InChIKey	WFUOZPNGTQPNEE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.87
logP	2.8714
PSA	54.55
MR	61.5107
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.99499
PM7_Total_Energy_ev	-2479.40277
PM7_Electronic_Energy_ev	-14718.6508
PM7_Dipole_Debye	4.63039
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.374
PM7_LUMO_Energy_ev	-0.614
PM7_COSMO_Area_square_ang	243.11
PM7_COSMO_Volue_cubic_ang	256.76
PM7_Electron_Affinity_ev	0.614
PM7_Ionization_Energy_ev	8.374
PM7_Energy_Gap_ev	7.76
PM7_Global_Hardness_ev	3.88
PM7_Global_Softness_ev	0.25773195876288657
PM7_Chemical_Potential_ev	-4.494
PM7_Electronigativity_ev	4.494
PM7_Back_Donation_Energy_ev	-0.97
PM7_Electrophilicity_ev	2.6025819587628867
OPENEYE_Name	(3~{S})-1,1-dioxo-~{N}-(p-tolyl)-2,3-dihydrothiophen-3-amine
SMILES	c1cc(ccc1C)NC2C=CS(=O)(=O)C2
Canonical_SMILES	Cc1ccc(cc1)N[C@H]1C=CS(=O)(=O)C1
InChI	1/C11H13NO2S/c1-9-2-4-10(5-3-9)12-11-6-7-15(13,14)8-11/h2-7,11-12H,8H2,1H3
InChI_3D	1S/C11H13NO2S/c1-9-2-4-10(5-3-9)12-11-6-7-15(13,14)8-11/h2-7,11-12H,8H2,1H3/t11-/m0/s1
AuxInfo	1/0/N:11,1,2,3,4,7,8,9,5,6,10,12,13,14,15/E:(2,3)(4,5)(13,14)/CRV:15.6/rA:28cCCCCCCCCCCCNOOSHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;s7s9;s5;s6s10;;;s8s9d13d14;s1;s2;s3;s4;s7;s8;s9;s9;s10;s11;s11;s11;s12;/rC:3.5775,-2.3339,0;1.9265,-2.8674,0;3.2684,-1.3774,0;1.6174,-1.9109,0;2.905,-3.074,0;2.2868,-1.161,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;3.2125,-4.0256,0;1.9793,-.2095,0;-.1699,2.2843,0;1.1693,2.2863,0;.5008,1.5426,0;4.0662,-2.4393,0;1.5919,-3.2389,0;3.6046,-1.0074,0;1.1282,-1.8076,0;-.2944,-.4041,0;-.7821,1.1061,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;2.7367,-4.1793,0;3.6882,-3.8718,0;3.3662,-4.5014,0;2.3145,.1615,0;
Duplicates	ChEBI183752_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183752_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183752_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183752_s0.sdf