CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07488_t1 (6937)

Formula C₁₈H₁₇N₃O₃S

MW 355.41

InChIKey XQKUGFIWKSKCDL-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.07

logP 4.3713

PSA 114.71

MR 98.9206

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.3765

PM7_Total_Energy_ev -4060.17012

PM7_Electronic_Energy_ev -29103.08706

PM7_Dipole_Debye 3.89277

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.138

PM7_LUMO_Energy_ev -0.703

PM7_COSMO_Area_square_ang 366

PM7_COSMO_Volue_cubic_ang 403.18

PM7_Electron_Affinity_ev 0.703

PM7_Ionization_Energy_ev 8.138

PM7_Energy_Gap_ev 7.435

PM7_Global_Hardness_ev 3.7175

PM7_Global_Softness_ev 0.26899798251513113

PM7_Chemical_Potential_ev -4.4205

PM7_Electronigativity_ev 4.4205

PM7_Back_Donation_Energy_ev -0.929375

PM7_Electrophilicity_ev 2.62822061197041

OPENEYE_Name [4-amino-2-(4-methoxyanilino)thiazol-5-yl]-(4-methoxyphenyl)methanone

SMILES c1cc(ccc1C(=O)c2c(nc(s2)Nc3ccc(cc3)OC)N)OC

Canonical_SMILES COc1ccc(cc1)Nc1nc(c(s1)C(=O)c1ccc(cc1)OC)N

InChI 1/C18H17N3O3S/c1-23-13-7-3-11(4-8-13)15(22)16-17(19)21-18(25-16)20-12-5-9-14(24-2)10-6-12/h3-10H,19H2,1-2H3,(H,20,21)/f/h20H

InChI_3D 1S/C18H17N3O3S/c1-23-13-7-3-11(4-8-13)15(22)16-17(19)21-18(25-16)20-12-5-9-14(24-2)10-6-12/h3-10H,19H2,1-2H3,(H,20,21)

AuxInfo 1/1/N:17,18,1,2,3,4,5,6,7,8,9,10,11,12,16,13,14,15,21,19,20,22,23,24,25/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;d13;;s9s13;;;s10s15;s14d15;s14;d16;s11s17;s12s18;s13s15;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s21;s21;/rC:-2.4181,2.5445,0;-.7211,2.9059,0;3.9574,.9001,0;2.7948,-.3878,0;-2.6274,3.5277,0;-.9305,3.8891,0;4.7035,.2265,0;3.5409,-1.0614,0;-1.466,2.2386,0;3.0068,.5895,0;-1.8847,4.2049,0;4.4991,-.7577,0;-.3065,.9519,0;;1.3131,.9519,0;-1.2577,1.2606,0;-1.3501,5.8524,0;6.1928,-1.12,0;2.2646,1.2597,0;1.0014,0,0;-.5889,-.8082,0;-2.0006,.5911,0;-2.093,5.183,0;5.2413,-1.4278,0;.5007,1.5426,0;-2.789,2.2093,0;-.2458,2.7509,0;4.0613,1.3891,0;2.3188,-.5409,0;-3.1035,3.6806,0;-.5581,4.2227,0;5.1788,.3817,0;3.4348,-1.55,0;-1.0154,5.481,0;-1.6848,6.2239,0;-.9787,6.1871,0;6.0389,-.6443,0;6.3467,-1.5958,0;6.6685,-.9661,0;2.3692,1.7486,0;-.3861,-1.2653,0;-1.086,-.7553,0;

Duplicates DB07488_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07488_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07488_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07488_t1.sdf

Formula	C₁₈H₁₇N₃O₃S
MW	355.41
InChIKey	XQKUGFIWKSKCDL-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.07
logP	4.3713
PSA	114.71
MR	98.9206
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.3765
PM7_Total_Energy_ev	-4060.17012
PM7_Electronic_Energy_ev	-29103.08706
PM7_Dipole_Debye	3.89277
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.138
PM7_LUMO_Energy_ev	-0.703
PM7_COSMO_Area_square_ang	366
PM7_COSMO_Volue_cubic_ang	403.18
PM7_Electron_Affinity_ev	0.703
PM7_Ionization_Energy_ev	8.138
PM7_Energy_Gap_ev	7.435
PM7_Global_Hardness_ev	3.7175
PM7_Global_Softness_ev	0.26899798251513113
PM7_Chemical_Potential_ev	-4.4205
PM7_Electronigativity_ev	4.4205
PM7_Back_Donation_Energy_ev	-0.929375
PM7_Electrophilicity_ev	2.62822061197041
OPENEYE_Name	[4-amino-2-(4-methoxyanilino)thiazol-5-yl]-(4-methoxyphenyl)methanone
SMILES	c1cc(ccc1C(=O)c2c(nc(s2)Nc3ccc(cc3)OC)N)OC
Canonical_SMILES	COc1ccc(cc1)Nc1nc(c(s1)C(=O)c1ccc(cc1)OC)N
InChI	1/C18H17N3O3S/c1-23-13-7-3-11(4-8-13)15(22)16-17(19)21-18(25-16)20-12-5-9-14(24-2)10-6-12/h3-10H,19H2,1-2H3,(H,20,21)/f/h20H
InChI_3D	1S/C18H17N3O3S/c1-23-13-7-3-11(4-8-13)15(22)16-17(19)21-18(25-16)20-12-5-9-14(24-2)10-6-12/h3-10H,19H2,1-2H3,(H,20,21)
AuxInfo	1/1/N:17,18,1,2,3,4,5,6,7,8,9,10,11,12,16,13,14,15,21,19,20,22,23,24,25/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;d13;;s9s13;;;s10s15;s14d15;s14;d16;s11s17;s12s18;s13s15;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s21;s21;/rC:-2.4181,2.5445,0;-.7211,2.9059,0;3.9574,.9001,0;2.7948,-.3878,0;-2.6274,3.5277,0;-.9305,3.8891,0;4.7035,.2265,0;3.5409,-1.0614,0;-1.466,2.2386,0;3.0068,.5895,0;-1.8847,4.2049,0;4.4991,-.7577,0;-.3065,.9519,0;;1.3131,.9519,0;-1.2577,1.2606,0;-1.3501,5.8524,0;6.1928,-1.12,0;2.2646,1.2597,0;1.0014,0,0;-.5889,-.8082,0;-2.0006,.5911,0;-2.093,5.183,0;5.2413,-1.4278,0;.5007,1.5426,0;-2.789,2.2093,0;-.2458,2.7509,0;4.0613,1.3891,0;2.3188,-.5409,0;-3.1035,3.6806,0;-.5581,4.2227,0;5.1788,.3817,0;3.4348,-1.55,0;-1.0154,5.481,0;-1.6848,6.2239,0;-.9787,6.1871,0;6.0389,-.6443,0;6.3467,-1.5958,0;6.6685,-.9661,0;2.3692,1.7486,0;-.3861,-1.2653,0;-1.086,-.7553,0;
Duplicates	DB07488_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07488_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07488_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07488_t1.sdf