CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183748_p7 (98529)

Formula C₁₂H₁₃N₂O₂S

MW 249.31

InChIKey VDVWOIQDIASKLD-HYGLJTHHNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 30

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.2

logP 0.9373

PSA 67.12

MR 72.7577

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 140.84789

PM7_Total_Energy_ev -2781.36864

PM7_Electronic_Energy_ev -17535.72256

PM7_Dipole_Debye 15.39838

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.037

PM7_LUMO_Energy_ev -5.452

PM7_COSMO_Area_square_ang 266.12

PM7_COSMO_Volue_cubic_ang 287.6

PM7_Electron_Affinity_ev 5.452

PM7_Ionization_Energy_ev 12.037

PM7_Energy_Gap_ev 6.585

PM7_Global_Hardness_ev 3.2925

PM7_Global_Softness_ev 0.30372057706909644

PM7_Chemical_Potential_ev -8.7445

PM7_Electronigativity_ev 8.7445

PM7_Back_Donation_Energy_ev -0.823125

PM7_Electrophilicity_ev 11.612191381928625

OPENEYE_Name [(~{Z})-(2,4-dioxo-3-phenyl-thiazolidin-5-ylidene)methyl]-dimethyl-ammonium

SMILES c1ccc(cc1)N2C(=O)C(=C[NH+](C)C)SC2=O

Canonical_SMILES C[NH+](/C=C/1SC(=O)N(C1=O)c1ccccc1)C

InChI 1/C12H12N2O2S/c1-13(2)8-10-11(15)14(12(16)17-10)9-6-4-3-5-7-9/h3-8H,1-2H3/p+1/fC12H13N2O2S/h13H/q+1

InChI_3D 1S/C12H12N2O2S/c1-13(2)8-10-11(15)14(12(16)17-10)9-6-4-3-5-7-9/h3-8H,1-2H3/p+1/b10-8-

AuxInfo 1/1/N:11,12,1,2,3,4,5,10,6,7,8,9,14,13,15,16,17/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:30nCCCCCCCCCCCCNN+OOSHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;w7;;;s6s8s9;s10s11s12;d8;d9;s7s9;s1;s2;s3;s4;s5;s10;s11;s11;s11;s12;s12;s12;s14;/rC:2.7681,-2.4375,0;1.7737,-2.5438,0;3.1785,-1.5256,0;1.1838,-1.7299,0;2.5886,-.7117,0;1.5883,-.8097,0;-.3065,.9519,0;;1.3131,.9519,0;-1.2577,1.2606,0;-2.67,1.334,0;-2.7434,-.0783,0;1.0014,0,0;-2.0006,.5911,0;-.5889,-.8082,0;2.2646,1.2597,0;.5007,1.5426,0;3.0615,-2.8423,0;1.5705,-3.0006,0;3.6759,-1.4746,0;.6866,-1.783,0;2.7939,-.2557,0;-1.3618,1.7496,0;-3.0414,.9993,0;-2.2985,1.6687,0;-3.0047,1.7055,0;-2.4087,-.4497,0;-3.0782,.2932,0;-3.1149,-.413,0;-1.6659,.2197,0;

Duplicates ChEBI183748_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183748_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183748_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183748_p7.sdf

Formula	C₁₂H₁₃N₂O₂S
MW	249.31
InChIKey	VDVWOIQDIASKLD-HYGLJTHHNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	30
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.2
logP	0.9373
PSA	67.12
MR	72.7577
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	140.84789
PM7_Total_Energy_ev	-2781.36864
PM7_Electronic_Energy_ev	-17535.72256
PM7_Dipole_Debye	15.39838
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.037
PM7_LUMO_Energy_ev	-5.452
PM7_COSMO_Area_square_ang	266.12
PM7_COSMO_Volue_cubic_ang	287.6
PM7_Electron_Affinity_ev	5.452
PM7_Ionization_Energy_ev	12.037
PM7_Energy_Gap_ev	6.585
PM7_Global_Hardness_ev	3.2925
PM7_Global_Softness_ev	0.30372057706909644
PM7_Chemical_Potential_ev	-8.7445
PM7_Electronigativity_ev	8.7445
PM7_Back_Donation_Energy_ev	-0.823125
PM7_Electrophilicity_ev	11.612191381928625
OPENEYE_Name	[(~{Z})-(2,4-dioxo-3-phenyl-thiazolidin-5-ylidene)methyl]-dimethyl-ammonium
SMILES	c1ccc(cc1)N2C(=O)C(=C[NH+](C)C)SC2=O
Canonical_SMILES	C[NH+](/C=C/1SC(=O)N(C1=O)c1ccccc1)C
InChI	1/C12H12N2O2S/c1-13(2)8-10-11(15)14(12(16)17-10)9-6-4-3-5-7-9/h3-8H,1-2H3/p+1/fC12H13N2O2S/h13H/q+1
InChI_3D	1S/C12H12N2O2S/c1-13(2)8-10-11(15)14(12(16)17-10)9-6-4-3-5-7-9/h3-8H,1-2H3/p+1/b10-8-
AuxInfo	1/1/N:11,12,1,2,3,4,5,10,6,7,8,9,14,13,15,16,17/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:30nCCCCCCCCCCCCNN+OOSHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;w7;;;s6s8s9;s10s11s12;d8;d9;s7s9;s1;s2;s3;s4;s5;s10;s11;s11;s11;s12;s12;s12;s14;/rC:2.7681,-2.4375,0;1.7737,-2.5438,0;3.1785,-1.5256,0;1.1838,-1.7299,0;2.5886,-.7117,0;1.5883,-.8097,0;-.3065,.9519,0;;1.3131,.9519,0;-1.2577,1.2606,0;-2.67,1.334,0;-2.7434,-.0783,0;1.0014,0,0;-2.0006,.5911,0;-.5889,-.8082,0;2.2646,1.2597,0;.5007,1.5426,0;3.0615,-2.8423,0;1.5705,-3.0006,0;3.6759,-1.4746,0;.6866,-1.783,0;2.7939,-.2557,0;-1.3618,1.7496,0;-3.0414,.9993,0;-2.2985,1.6687,0;-3.0047,1.7055,0;-2.4087,-.4497,0;-3.0782,.2932,0;-3.1149,-.413,0;-1.6659,.2197,0;
Duplicates	ChEBI183748_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183748_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183748_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183748_p7.sdf