CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195245_p0_t0 (2537938)

Formula C₂₃H₁₉FN₄O₂S

MW 434.49

InChIKey LOOQIBSATMEVBY-HRNBZBKQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.45

logP 4.2709

PSA 111.65

MR 127.746

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.13748

PM7_Total_Energy_ev -5058.73294

PM7_Electronic_Energy_ev -41106.04647

PM7_Dipole_Debye 3.49156

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.603

PM7_LUMO_Energy_ev -1.183

PM7_COSMO_Area_square_ang 419.36

PM7_COSMO_Volue_cubic_ang 484.45

PM7_Electron_Affinity_ev 1.183

PM7_Ionization_Energy_ev 8.603

PM7_Energy_Gap_ev 7.42

PM7_Global_Hardness_ev 3.71

PM7_Global_Softness_ev 0.2695417789757412

PM7_Chemical_Potential_ev -4.893

PM7_Electronigativity_ev 4.893

PM7_Back_Donation_Energy_ev -0.9275

PM7_Electrophilicity_ev 3.2266103773584907

OPENEYE_Name (2~{E},5~{Z})-2-[2-(4-fluorophenyl)ethylimino]-5-(1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)thiazolidin-4-one

SMILES c1ccc2c(c1)c3c([nH]2)C(=O)NCCC3=C4C(=O)NC(=NCCc5ccc(cc5)F)S4

Canonical_SMILES Fc1ccc(cc1)CC/N=C/1NC(=O)/C(=C/2CCNC(=O)c3c2c2ccccc2[nH]3)/S1

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/h1-8,27H,9-12H2,(H,25,29)(H,26,28,30)/f/h25,28H

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/h1-8,27H,9-12H2,(H,25,29)(H,26,28,30)/b20-16-

AuxInfo 1/1/N:1,2,3,6,4,5,7,8,22,20,23,21,11,13,9,15,12,10,14,17,16,18,19,30,26,24,25,27,28,29,31/E:(5,6)(7,8)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s9;s4d5;d6s9;s7d8;d10;s10;s14;w15;s17;;s15;s20;s11;s22;w19s23;s12s14;s16s21;s18s19;d16;d18;s13;s17s19;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s25;s26;s27;/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;-2.1057,2.4829,0;4.4913,-.7507,0;-1.7462,4.0605,0;5.9836,-2.0979,0;-2.9643,2.9955,0;-1.9711,1.492,0;-3.9004,2.6438,0;-.3065,.9519,0;;1.3131,.9519,0;-2.6618,.769,0;-3.6578,.8582,0;3.7491,-.0806,0;3.0068,.5895,0;2.2646,1.2597,0;-2.7422,3.9705,0;-4.2091,1.6926,0;1.0014,0,0;-4.6235,3.3345,0;-.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;-2.8162,.2934,0;-2.2325,.5127,0;-4.1259,.6824,0;-3.5905,.3628,0;4.0841,.2905,0;3.414,-.4517,0;3.3419,.9607,0;2.6718,.2184,0;-3.0713,4.3469,0;-4.7045,1.6253,0;1.2948,-.4048,0;

Duplicates CHEMBL5195245_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195245_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195245_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195245_p0_t0.sdf

Formula	C₂₃H₁₉FN₄O₂S
MW	434.49
InChIKey	LOOQIBSATMEVBY-HRNBZBKQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.45
logP	4.2709
PSA	111.65
MR	127.746
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.13748
PM7_Total_Energy_ev	-5058.73294
PM7_Electronic_Energy_ev	-41106.04647
PM7_Dipole_Debye	3.49156
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.603
PM7_LUMO_Energy_ev	-1.183
PM7_COSMO_Area_square_ang	419.36
PM7_COSMO_Volue_cubic_ang	484.45
PM7_Electron_Affinity_ev	1.183
PM7_Ionization_Energy_ev	8.603
PM7_Energy_Gap_ev	7.42
PM7_Global_Hardness_ev	3.71
PM7_Global_Softness_ev	0.2695417789757412
PM7_Chemical_Potential_ev	-4.893
PM7_Electronigativity_ev	4.893
PM7_Back_Donation_Energy_ev	-0.9275
PM7_Electrophilicity_ev	3.2266103773584907
OPENEYE_Name	(2~{E},5~{Z})-2-[2-(4-fluorophenyl)ethylimino]-5-(1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)thiazolidin-4-one
SMILES	c1ccc2c(c1)c3c([nH]2)C(=O)NCCC3=C4C(=O)NC(=NCCc5ccc(cc5)F)S4
Canonical_SMILES	Fc1ccc(cc1)CC/N=C/1NC(=O)/C(=C/2CCNC(=O)c3c2c2ccccc2[nH]3)/S1
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/h1-8,27H,9-12H2,(H,25,29)(H,26,28,30)/f/h25,28H
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/h1-8,27H,9-12H2,(H,25,29)(H,26,28,30)/b20-16-
AuxInfo	1/1/N:1,2,3,6,4,5,7,8,22,20,23,21,11,13,9,15,12,10,14,17,16,18,19,30,26,24,25,27,28,29,31/E:(5,6)(7,8)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s9;s4d5;d6s9;s7d8;d10;s10;s14;w15;s17;;s15;s20;s11;s22;w19s23;s12s14;s16s21;s18s19;d16;d18;s13;s17s19;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s25;s26;s27;/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;-2.1057,2.4829,0;4.4913,-.7507,0;-1.7462,4.0605,0;5.9836,-2.0979,0;-2.9643,2.9955,0;-1.9711,1.492,0;-3.9004,2.6438,0;-.3065,.9519,0;;1.3131,.9519,0;-2.6618,.769,0;-3.6578,.8582,0;3.7491,-.0806,0;3.0068,.5895,0;2.2646,1.2597,0;-2.7422,3.9705,0;-4.2091,1.6926,0;1.0014,0,0;-4.6235,3.3345,0;-.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;-2.8162,.2934,0;-2.2325,.5127,0;-4.1259,.6824,0;-3.5905,.3628,0;4.0841,.2905,0;3.414,-.4517,0;3.3419,.9607,0;2.6718,.2184,0;-3.0713,4.3469,0;-4.7045,1.6253,0;1.2948,-.4048,0;
Duplicates	CHEMBL5195245_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195245_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195245_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195245_p0_t0.sdf