CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08359 (7949)

Formula C₁₂H₁₂N₂OS

MW 232.3

InChIKey UIIUOFPGDKBCEZ-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

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 2.08

logP 3.4707

PSA 70.23

MR 66.8182

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.68607

PM7_Total_Energy_ev -2480.02941

PM7_Electronic_Energy_ev -14954.17082

PM7_Dipole_Debye 4.34826

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.651

PM7_LUMO_Energy_ev -1.101

PM7_COSMO_Area_square_ang 257.96

PM7_COSMO_Volue_cubic_ang 271.9

PM7_Electron_Affinity_ev 1.101

PM7_Ionization_Energy_ev 8.651

PM7_Energy_Gap_ev 7.55

PM7_Global_Hardness_ev 3.775

PM7_Global_Softness_ev 0.26490066225165565

PM7_Chemical_Potential_ev -4.876

PM7_Electronigativity_ev 4.876

PM7_Back_Donation_Energy_ev -0.94375

PM7_Electrophilicity_ev 3.1490564238410594

OPENEYE_Name 1-(2-anilino-4-methyl-thiazol-5-yl)ethanone

SMILES c1ccc(cc1)Nc2nc(c(s2)C(=O)C)C

Canonical_SMILES CC(=O)c1sc(nc1C)Nc1ccccc1

InChI 1/C12H12N2OS/c1-8-11(9(2)15)16-12(13-8)14-10-6-4-3-5-7-10/h3-7H,1-2H3,(H,13,14)/f/h14H

InChI_3D 1S/C12H12N2OS/c1-8-11(9(2)15)16-12(13-8)14-10-6-4-3-5-7-10/h3-7H,1-2H3,(H,13,14)

AuxInfo 1/1/N:11,12,1,2,3,4,5,8,10,6,7,9,13,14,15,16/E:(4,5)(6,7)/F:m/E:m/rA:28nCCCCCCCCCCCCNNOSHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s7;s8;s10;s8d9;s6s9;d10;s7s9;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s14;/rC:4.4991,-.7577,0;3.5485,-1.0682,0;4.7111,.2196,0;2.8023,-.3946,0;3.965,.8932,0;3.0068,.5895,0;-.3065,.9519,0;;1.3131,.9519,0;-1.2577,1.2606,0;-.5889,-.8082,0;-2.0006,.5911,0;1.0014,0,0;2.2646,1.2597,0;-1.466,2.2386,0;.5007,1.5426,0;4.8702,-1.0927,0;3.4446,-1.5573,0;5.1871,.3728,0;2.3271,-.5499,0;4.071,1.3819,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;-1.6659,.2197,0;-2.3353,.9626,0;-2.372,.2564,0;2.3692,1.7486,0;

Duplicates DB08359

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08359.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08359.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08359.sdf

Formula	C₁₂H₁₂N₂OS
MW	232.3
InChIKey	UIIUOFPGDKBCEZ-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
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	2.08
logP	3.4707
PSA	70.23
MR	66.8182
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.68607
PM7_Total_Energy_ev	-2480.02941
PM7_Electronic_Energy_ev	-14954.17082
PM7_Dipole_Debye	4.34826
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.651
PM7_LUMO_Energy_ev	-1.101
PM7_COSMO_Area_square_ang	257.96
PM7_COSMO_Volue_cubic_ang	271.9
PM7_Electron_Affinity_ev	1.101
PM7_Ionization_Energy_ev	8.651
PM7_Energy_Gap_ev	7.55
PM7_Global_Hardness_ev	3.775
PM7_Global_Softness_ev	0.26490066225165565
PM7_Chemical_Potential_ev	-4.876
PM7_Electronigativity_ev	4.876
PM7_Back_Donation_Energy_ev	-0.94375
PM7_Electrophilicity_ev	3.1490564238410594
OPENEYE_Name	1-(2-anilino-4-methyl-thiazol-5-yl)ethanone
SMILES	c1ccc(cc1)Nc2nc(c(s2)C(=O)C)C
Canonical_SMILES	CC(=O)c1sc(nc1C)Nc1ccccc1
InChI	1/C12H12N2OS/c1-8-11(9(2)15)16-12(13-8)14-10-6-4-3-5-7-10/h3-7H,1-2H3,(H,13,14)/f/h14H
InChI_3D	1S/C12H12N2OS/c1-8-11(9(2)15)16-12(13-8)14-10-6-4-3-5-7-10/h3-7H,1-2H3,(H,13,14)
AuxInfo	1/1/N:11,12,1,2,3,4,5,8,10,6,7,9,13,14,15,16/E:(4,5)(6,7)/F:m/E:m/rA:28nCCCCCCCCCCCCNNOSHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s7;s8;s10;s8d9;s6s9;d10;s7s9;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s14;/rC:4.4991,-.7577,0;3.5485,-1.0682,0;4.7111,.2196,0;2.8023,-.3946,0;3.965,.8932,0;3.0068,.5895,0;-.3065,.9519,0;;1.3131,.9519,0;-1.2577,1.2606,0;-.5889,-.8082,0;-2.0006,.5911,0;1.0014,0,0;2.2646,1.2597,0;-1.466,2.2386,0;.5007,1.5426,0;4.8702,-1.0927,0;3.4446,-1.5573,0;5.1871,.3728,0;2.3271,-.5499,0;4.071,1.3819,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;-1.6659,.2197,0;-2.3353,.9626,0;-2.372,.2564,0;2.3692,1.7486,0;
Duplicates	DB08359
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08359.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08359.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08359.sdf