CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190800 (2533060)

Formula C₁₉H₂₁N₃OS

MW 339.45

InChIKey YNJRGOIUWUYZCD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.98

logP 4.9658

PSA 100.01

MR 100.692

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.52795

PM7_Total_Energy_ev -3647.68635

PM7_Electronic_Energy_ev -28298.87096

PM7_Dipole_Debye 6.79043

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.341

PM7_LUMO_Energy_ev -0.697

PM7_COSMO_Area_square_ang 362.92

PM7_COSMO_Volue_cubic_ang 417.97

PM7_Electron_Affinity_ev 0.697

PM7_Ionization_Energy_ev 8.341

PM7_Energy_Gap_ev 7.644

PM7_Global_Hardness_ev 3.822

PM7_Global_Softness_ev 0.2616431187859759

PM7_Chemical_Potential_ev -4.519

PM7_Electronigativity_ev 4.519

PM7_Back_Donation_Energy_ev -0.9555

PM7_Electrophilicity_ev 2.671554290947148

OPENEYE_Name 1-[5-[2-[(4-aminophenyl)methyl]thiazol-4-yl]-4-ethyl-2-methyl-1~{H}-pyrrol-3-yl]ethanone

SMILES c1cc(ccc1Cc2nc(cs2)c3c(c(c([nH]3)C)C(=O)C)CC)N

Canonical_SMILES CCc1c([nH]c(c1C(=O)C)C)c1csc(n1)Cc1ccc(cc1)N

InChI 1/C19H21N3OS/c1-4-15-18(12(3)23)11(2)21-19(15)16-10-24-17(22-16)9-13-5-7-14(20)8-6-13/h5-8,10,21H,4,9,20H2,1-3H3

InChI_3D 1S/C19H21N3OS/c1-4-15-18(12(3)23)11(2)21-19(15)16-10-24-17(22-16)9-13-5-7-14(20)8-6-13/h5-8,10,21H,4,9,20H2,1-3H3

AuxInfo 1/0/N:17,15,16,19,1,2,3,4,18,5,12,14,7,9,8,10,13,6,11,22,21,20,23,24/E:(5,6)(7,8)/rA:45nCCCCCCCCCCCCCCCCCCCNNNOSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s6;s3d4;d5;d8s10;d6;;s6;s12;s14;;s7s13;s8s17;s10d13;s11s12;s9;d14;s5s13;s1;s2;s3;s4;s5;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s21;s22;s22;/rC:3.4224,2.5459,0;3.9564,.8951,0;4.3788,2.8553,0;4.9128,1.2045,0;-.3065,.9519,0;-1.0918,-2.3502,0;3.216,1.5674,0;-.2816,-1.7615,0;5.1289,2.1861,0;;-.5889,-.8082,0;-1.8992,-1.7604,0;1.3131,.9519,0;-1.093,-3.3502,0;-2.8501,-2.0699,0;-.2276,-3.8513,0;1.6198,-2.3817,0;2.2646,1.2597,0;.6691,-2.0716,0;1.0014,0,0;-1.5934,-.8079,0;6.0803,2.4939,0;-1.9597,-3.8492,0;.5007,1.5426,0;3.0508,2.8804,0;3.851,.4063,0;4.482,3.3445,0;5.2829,.8683,0;-.7821,1.1062,0;-2.6954,-2.5454,0;-3.0049,-1.5945,0;-3.3256,-2.2246,0;.0229,-3.4186,0;.2051,-4.1018,0;-.4781,-4.284,0;1.7749,-1.9063,0;1.4648,-2.857,0;2.0952,-2.5367,0;2.4184,.7839,0;2.1107,1.7354,0;.8242,-1.5962,0;.5141,-2.547,0;-1.888,-.4039,0;6.1849,2.9828,0;6.4515,2.1588,0;

Duplicates CHEMBL5190800

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190800.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190800.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190800.sdf

Formula	C₁₉H₂₁N₃OS
MW	339.45
InChIKey	YNJRGOIUWUYZCD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.98
logP	4.9658
PSA	100.01
MR	100.692
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.52795
PM7_Total_Energy_ev	-3647.68635
PM7_Electronic_Energy_ev	-28298.87096
PM7_Dipole_Debye	6.79043
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.341
PM7_LUMO_Energy_ev	-0.697
PM7_COSMO_Area_square_ang	362.92
PM7_COSMO_Volue_cubic_ang	417.97
PM7_Electron_Affinity_ev	0.697
PM7_Ionization_Energy_ev	8.341
PM7_Energy_Gap_ev	7.644
PM7_Global_Hardness_ev	3.822
PM7_Global_Softness_ev	0.2616431187859759
PM7_Chemical_Potential_ev	-4.519
PM7_Electronigativity_ev	4.519
PM7_Back_Donation_Energy_ev	-0.9555
PM7_Electrophilicity_ev	2.671554290947148
OPENEYE_Name	1-[5-[2-[(4-aminophenyl)methyl]thiazol-4-yl]-4-ethyl-2-methyl-1~{H}-pyrrol-3-yl]ethanone
SMILES	c1cc(ccc1Cc2nc(cs2)c3c(c(c([nH]3)C)C(=O)C)CC)N
Canonical_SMILES	CCc1c([nH]c(c1C(=O)C)C)c1csc(n1)Cc1ccc(cc1)N
InChI	1/C19H21N3OS/c1-4-15-18(12(3)23)11(2)21-19(15)16-10-24-17(22-16)9-13-5-7-14(20)8-6-13/h5-8,10,21H,4,9,20H2,1-3H3
InChI_3D	1S/C19H21N3OS/c1-4-15-18(12(3)23)11(2)21-19(15)16-10-24-17(22-16)9-13-5-7-14(20)8-6-13/h5-8,10,21H,4,9,20H2,1-3H3
AuxInfo	1/0/N:17,15,16,19,1,2,3,4,18,5,12,14,7,9,8,10,13,6,11,22,21,20,23,24/E:(5,6)(7,8)/rA:45nCCCCCCCCCCCCCCCCCCCNNNOSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s6;s3d4;d5;d8s10;d6;;s6;s12;s14;;s7s13;s8s17;s10d13;s11s12;s9;d14;s5s13;s1;s2;s3;s4;s5;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s21;s22;s22;/rC:3.4224,2.5459,0;3.9564,.8951,0;4.3788,2.8553,0;4.9128,1.2045,0;-.3065,.9519,0;-1.0918,-2.3502,0;3.216,1.5674,0;-.2816,-1.7615,0;5.1289,2.1861,0;;-.5889,-.8082,0;-1.8992,-1.7604,0;1.3131,.9519,0;-1.093,-3.3502,0;-2.8501,-2.0699,0;-.2276,-3.8513,0;1.6198,-2.3817,0;2.2646,1.2597,0;.6691,-2.0716,0;1.0014,0,0;-1.5934,-.8079,0;6.0803,2.4939,0;-1.9597,-3.8492,0;.5007,1.5426,0;3.0508,2.8804,0;3.851,.4063,0;4.482,3.3445,0;5.2829,.8683,0;-.7821,1.1062,0;-2.6954,-2.5454,0;-3.0049,-1.5945,0;-3.3256,-2.2246,0;.0229,-3.4186,0;.2051,-4.1018,0;-.4781,-4.284,0;1.7749,-1.9063,0;1.4648,-2.857,0;2.0952,-2.5367,0;2.4184,.7839,0;2.1107,1.7354,0;.8242,-1.5962,0;.5141,-2.547,0;-1.888,-.4039,0;6.1849,2.9828,0;6.4515,2.1588,0;
Duplicates	CHEMBL5190800
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190800.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190800.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190800.sdf