CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198278_s0 (2541193)

Formula C₁₇H₂₂N₂O₂S

MW 318.43

InChIKey YAMQHBSAYCCPND-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.38

logP 4.2812

PSA 90.46

MR 91.457

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.04496

PM7_Total_Energy_ev -3525.13694

PM7_Electronic_Energy_ev -26037.81787

PM7_Dipole_Debye 3.08736

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.596

PM7_LUMO_Energy_ev -1.36

PM7_COSMO_Area_square_ang 348.67

PM7_COSMO_Volue_cubic_ang 395.35

PM7_Electron_Affinity_ev 1.36

PM7_Ionization_Energy_ev 8.596

PM7_Energy_Gap_ev 7.236

PM7_Global_Hardness_ev 3.618

PM7_Global_Softness_ev 0.2763957987838585

PM7_Chemical_Potential_ev -4.978

PM7_Electronigativity_ev 4.978

PM7_Back_Donation_Energy_ev -0.9045

PM7_Electrophilicity_ev 3.4246108347153124

OPENEYE_Name 2-[(1~{S})-1-hydroxy-2-methyl-propyl]-~{N}-(4-isopropylphenyl)thiazole-4-carboxamide

SMILES c1cc(ccc1C(C)C)NC(=O)c2csc(n2)C(C(C)C)O

Canonical_SMILES CC(c1ccc(cc1)NC(=O)c1csc(n1)[C@H](C(C)C)O)C

InChI 1/C17H22N2O2S/c1-10(2)12-5-7-13(8-6-12)18-16(21)14-9-22-17(19-14)15(20)11(3)4/h5-11,15,20H,1-4H3,(H,18,21)/f/h18H

InChI_3D 1S/C17H22N2O2S/c1-10(2)12-5-7-13(8-6-12)18-16(21)14-9-22-17(19-14)15(20)11(3)4/h5-11,15,20H,1-4H3,(H,18,21)/t15-/m0/s1

AuxInfo 1/1/N:11,12,13,14,1,2,3,4,5,15,17,6,7,8,16,10,9,19,18,21,20,22/E:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;;s8;;;;;s6s11s12;s9;s13s14s16;s8d9;s7s10;d10;s16;s5s9;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s19;s21;/rC:-2.3642,-3.2425,0;-.9619,-4.2642,0;-1.7723,-2.4301,0;-.37,-3.4517,0;-.3065,.9519,0;-1.956,-4.1554,0;-.7722,-2.5306,0;;1.3131,.9519,0;-.5889,-.8082,0;-2.1783,-6.1587,0;-3.7948,-4.981,0;3.5238,.6159,0;4.1675,1.8752,0;-2.9865,-5.5698,0;2.2646,1.2597,0;3.216,1.5674,0;1.0014,0,0;-.1833,-1.7223,0;-1.5832,-.7024,0;1.9568,2.2111,0;.5007,1.5426,0;-2.8615,-3.1903,0;-.7598,-4.7215,0;-1.9764,-1.9736,0;.127,-3.5061,0;-.7821,1.1062,0;-1.8839,-5.7546,0;-2.4727,-6.5628,0;-1.7742,-6.4531,0;-4.0892,-5.3851,0;-3.5003,-4.5769,0;-4.1989,-4.6866,0;3.0481,.4621,0;3.9995,.7698,0;3.6777,.1402,0;4.3214,1.3994,0;4.0136,2.3509,0;4.6432,2.029,0;-3.281,-5.974,0;2.4184,.7839,0;3.0622,2.0431,0;.3139,-1.7752,0;1.4679,2.3157,0;

Duplicates CHEMBL5198278_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198278_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198278_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198278_s0.sdf

Formula	C₁₇H₂₂N₂O₂S
MW	318.43
InChIKey	YAMQHBSAYCCPND-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.38
logP	4.2812
PSA	90.46
MR	91.457
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.04496
PM7_Total_Energy_ev	-3525.13694
PM7_Electronic_Energy_ev	-26037.81787
PM7_Dipole_Debye	3.08736
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.596
PM7_LUMO_Energy_ev	-1.36
PM7_COSMO_Area_square_ang	348.67
PM7_COSMO_Volue_cubic_ang	395.35
PM7_Electron_Affinity_ev	1.36
PM7_Ionization_Energy_ev	8.596
PM7_Energy_Gap_ev	7.236
PM7_Global_Hardness_ev	3.618
PM7_Global_Softness_ev	0.2763957987838585
PM7_Chemical_Potential_ev	-4.978
PM7_Electronigativity_ev	4.978
PM7_Back_Donation_Energy_ev	-0.9045
PM7_Electrophilicity_ev	3.4246108347153124
OPENEYE_Name	2-[(1~{S})-1-hydroxy-2-methyl-propyl]-~{N}-(4-isopropylphenyl)thiazole-4-carboxamide
SMILES	c1cc(ccc1C(C)C)NC(=O)c2csc(n2)C(C(C)C)O
Canonical_SMILES	CC(c1ccc(cc1)NC(=O)c1csc(n1)[C@H](C(C)C)O)C
InChI	1/C17H22N2O2S/c1-10(2)12-5-7-13(8-6-12)18-16(21)14-9-22-17(19-14)15(20)11(3)4/h5-11,15,20H,1-4H3,(H,18,21)/f/h18H
InChI_3D	1S/C17H22N2O2S/c1-10(2)12-5-7-13(8-6-12)18-16(21)14-9-22-17(19-14)15(20)11(3)4/h5-11,15,20H,1-4H3,(H,18,21)/t15-/m0/s1
AuxInfo	1/1/N:11,12,13,14,1,2,3,4,5,15,17,6,7,8,16,10,9,19,18,21,20,22/E:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;;s8;;;;;s6s11s12;s9;s13s14s16;s8d9;s7s10;d10;s16;s5s9;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s19;s21;/rC:-2.3642,-3.2425,0;-.9619,-4.2642,0;-1.7723,-2.4301,0;-.37,-3.4517,0;-.3065,.9519,0;-1.956,-4.1554,0;-.7722,-2.5306,0;;1.3131,.9519,0;-.5889,-.8082,0;-2.1783,-6.1587,0;-3.7948,-4.981,0;3.5238,.6159,0;4.1675,1.8752,0;-2.9865,-5.5698,0;2.2646,1.2597,0;3.216,1.5674,0;1.0014,0,0;-.1833,-1.7223,0;-1.5832,-.7024,0;1.9568,2.2111,0;.5007,1.5426,0;-2.8615,-3.1903,0;-.7598,-4.7215,0;-1.9764,-1.9736,0;.127,-3.5061,0;-.7821,1.1062,0;-1.8839,-5.7546,0;-2.4727,-6.5628,0;-1.7742,-6.4531,0;-4.0892,-5.3851,0;-3.5003,-4.5769,0;-4.1989,-4.6866,0;3.0481,.4621,0;3.9995,.7698,0;3.6777,.1402,0;4.3214,1.3994,0;4.0136,2.3509,0;4.6432,2.029,0;-3.281,-5.974,0;2.4184,.7839,0;3.0622,2.0431,0;.3139,-1.7752,0;1.4679,2.3157,0;
Duplicates	CHEMBL5198278_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198278_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198278_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198278_s0.sdf