CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195245_p0_t1 (2537939)

Formula C₂₃H₁₉FN₄O₂S

MW 434.49

InChIKey JPIMANPHQYNXMO-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.79

logP 3.9966

PSA 114.85

MR 127.709

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.62207

PM7_Total_Energy_ev -5057.41712

PM7_Electronic_Energy_ev -43152.15369

PM7_Dipole_Debye 11.67822

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.718

PM7_LUMO_Energy_ev -1.149

PM7_COSMO_Area_square_ang 385.9

PM7_COSMO_Volue_cubic_ang 498.91

PM7_Electron_Affinity_ev 1.149

PM7_Ionization_Energy_ev 8.718

PM7_Energy_Gap_ev 7.569

PM7_Global_Hardness_ev 3.7845

PM7_Global_Softness_ev 0.2642356982428326

PM7_Chemical_Potential_ev -4.9335

PM7_Electronigativity_ev 4.9335

PM7_Back_Donation_Energy_ev -0.946125

PM7_Electrophilicity_ev 3.215672116527943

OPENEYE_Name 5-[2-[2-(4-fluorophenyl)ethylamino]-4-hydroxy-thiazol-5-yl]-3,4-dihydro-2~{H}-azepino[3,4-b]indol-1-one

SMILES c1ccc2c(c1)C3=C(CCNC(=O)C3=N2)c4c(nc(s4)NCCc5ccc(cc5)F)O

Canonical_SMILES Fc1ccc(cc1)CCNc1nc(c(s1)C1=C2C(=Nc3c2cccc3)C(=O)NCC1)O

InChI 1/C23H19FN4O2S/c24-14-7-5-13(6-8-14)9-11-26-23-28-22(30)20(31-23)16-10-12-25-21(29)19-18(16)15-3-1-2-4-17(15)27-19/h1-8,30H,9-12H2,(H,25,29)(H,26,28)/f/h25-26H

InChI_3D 1S/C23H19FN4O2S/c24-14-7-5-13(6-8-14)9-11-26-23-28-22(30)20(31-23)16-10-12-25-21(29)19-18(16)15-3-1-2-4-17(15)27-19/h1-8,30H,9-12H2,(H,25,29)(H,26,28)

AuxInfo 1/1/N:1,2,3,6,4,5,7,8,22,20,23,21,10,12,9,17,11,16,18,13,19,14,15,30,26,27,25,24,28,29,31/E:(5,6)(7,8)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;;d13;;s9;s13d16;s16;s18;s17;s20;s10;s22;s14d15;s11d18;s19s21;s15s23;d19;s14;s12;s13s15;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s26;s27;s29;/rC:.2396,3.8225,0;-.1538,4.7419,0;-.36,3.0222,0;4.2793,-1.728,0;5.4419,-.4402,0;-1.1467,4.8609,0;5.0254,-2.4016,0;6.188,-1.1138,0;-1.3529,3.1412,0;4.4913,-.7507,0;-1.7462,4.0605,0;5.9836,-2.0979,0;-.3065,.9519,0;;1.3131,.9519,0;-2.1057,2.4829,0;-1.9711,1.492,0;-2.9643,2.9955,0;-3.9004,2.6438,0;-2.6618,.769,0;-3.6578,.8582,0;3.7491,-.0806,0;3.0068,.5895,0;1.0014,0,0;-2.7422,3.9705,0;-4.2091,1.6926,0;2.2646,1.2597,0;-4.6235,3.3346,0;-.5889,-.8082,0;6.7258,-2.768,0;.5007,1.5426,0;.736,3.763,0;.1459,5.1421,0;-.1633,2.5625,0;3.8033,-1.8812,0;5.5458,.0489,0;-1.3434,5.3206,0;4.9193,-2.8902,0;6.6633,-.9585,0;-2.2325,.5127,0;-2.8162,.2934,0;-3.5905,.3628,0;-4.1259,.6824,0;4.0841,.2905,0;3.414,-.4517,0;3.3419,.9607,0;2.6718,.2184,0;-4.7045,1.6253,0;2.3692,1.7486,0;-.3861,-1.2653,0;

Duplicates CHEMBL5195245_p0_t1;CHEMBL5195245_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195245_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195245_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195245_p0_t1.sdf

Formula	C₂₃H₁₉FN₄O₂S
MW	434.49
InChIKey	JPIMANPHQYNXMO-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.79
logP	3.9966
PSA	114.85
MR	127.709
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.62207
PM7_Total_Energy_ev	-5057.41712
PM7_Electronic_Energy_ev	-43152.15369
PM7_Dipole_Debye	11.67822
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.718
PM7_LUMO_Energy_ev	-1.149
PM7_COSMO_Area_square_ang	385.9
PM7_COSMO_Volue_cubic_ang	498.91
PM7_Electron_Affinity_ev	1.149
PM7_Ionization_Energy_ev	8.718
PM7_Energy_Gap_ev	7.569
PM7_Global_Hardness_ev	3.7845
PM7_Global_Softness_ev	0.2642356982428326
PM7_Chemical_Potential_ev	-4.9335
PM7_Electronigativity_ev	4.9335
PM7_Back_Donation_Energy_ev	-0.946125
PM7_Electrophilicity_ev	3.215672116527943
OPENEYE_Name	5-[2-[2-(4-fluorophenyl)ethylamino]-4-hydroxy-thiazol-5-yl]-3,4-dihydro-2~{H}-azepino[3,4-b]indol-1-one
SMILES	c1ccc2c(c1)C3=C(CCNC(=O)C3=N2)c4c(nc(s4)NCCc5ccc(cc5)F)O
Canonical_SMILES	Fc1ccc(cc1)CCNc1nc(c(s1)C1=C2C(=Nc3c2cccc3)C(=O)NCC1)O
InChI	1/C23H19FN4O2S/c24-14-7-5-13(6-8-14)9-11-26-23-28-22(30)20(31-23)16-10-12-25-21(29)19-18(16)15-3-1-2-4-17(15)27-19/h1-8,30H,9-12H2,(H,25,29)(H,26,28)/f/h25-26H
InChI_3D	1S/C23H19FN4O2S/c24-14-7-5-13(6-8-14)9-11-26-23-28-22(30)20(31-23)16-10-12-25-21(29)19-18(16)15-3-1-2-4-17(15)27-19/h1-8,30H,9-12H2,(H,25,29)(H,26,28)
AuxInfo	1/1/N:1,2,3,6,4,5,7,8,22,20,23,21,10,12,9,17,11,16,18,13,19,14,15,30,26,27,25,24,28,29,31/E:(5,6)(7,8)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;;d13;;s9;s13d16;s16;s18;s17;s20;s10;s22;s14d15;s11d18;s19s21;s15s23;d19;s14;s12;s13s15;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s26;s27;s29;/rC:.2396,3.8225,0;-.1538,4.7419,0;-.36,3.0222,0;4.2793,-1.728,0;5.4419,-.4402,0;-1.1467,4.8609,0;5.0254,-2.4016,0;6.188,-1.1138,0;-1.3529,3.1412,0;4.4913,-.7507,0;-1.7462,4.0605,0;5.9836,-2.0979,0;-.3065,.9519,0;;1.3131,.9519,0;-2.1057,2.4829,0;-1.9711,1.492,0;-2.9643,2.9955,0;-3.9004,2.6438,0;-2.6618,.769,0;-3.6578,.8582,0;3.7491,-.0806,0;3.0068,.5895,0;1.0014,0,0;-2.7422,3.9705,0;-4.2091,1.6926,0;2.2646,1.2597,0;-4.6235,3.3346,0;-.5889,-.8082,0;6.7258,-2.768,0;.5007,1.5426,0;.736,3.763,0;.1459,5.1421,0;-.1633,2.5625,0;3.8033,-1.8812,0;5.5458,.0489,0;-1.3434,5.3206,0;4.9193,-2.8902,0;6.6633,-.9585,0;-2.2325,.5127,0;-2.8162,.2934,0;-3.5905,.3628,0;-4.1259,.6824,0;4.0841,.2905,0;3.414,-.4517,0;3.3419,.9607,0;2.6718,.2184,0;-4.7045,1.6253,0;2.3692,1.7486,0;-.3861,-1.2653,0;
Duplicates	CHEMBL5195245_p0_t1;CHEMBL5195245_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195245_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195245_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195245_p0_t1.sdf