CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188078_t0 (2530018)

Formula C₁₉H₁₅ClN₄O₄S

MW 430.87

InChIKey CNJDSQKEAOVATR-NPQUBYNZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.69

logP 3.8588

PSA 116.32

MR 113.225

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.87083

PM7_Total_Energy_ev -4902.78922

PM7_Electronic_Energy_ev -36297.18224

PM7_Dipole_Debye 9.11691

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.334

PM7_LUMO_Energy_ev -1.557

PM7_COSMO_Area_square_ang 420.91

PM7_COSMO_Volue_cubic_ang 462.97

PM7_Electron_Affinity_ev 1.557

PM7_Ionization_Energy_ev 9.334

PM7_Energy_Gap_ev 7.777

PM7_Global_Hardness_ev 3.8885

PM7_Global_Softness_ev 0.25716857400025717

PM7_Chemical_Potential_ev -5.4455

PM7_Electronigativity_ev 5.4455

PM7_Back_Donation_Energy_ev -0.972125

PM7_Electrophilicity_ev 3.8129703291757746

OPENEYE_Name 1-[(~{E})-(5-chloro-2-oxo-1-prop-2-ynyl-indolin-3-ylidene)amino]-3-(4-methylsulfonylphenyl)urea

SMILES C#CCN1c2ccc(cc2C(=NNC(=O)Nc3ccc(cc3)S(=O)(=O)C)C1=O)Cl

Canonical_SMILES C#CCN1C(=O)/C(=N/NC(=O)Nc2ccc(cc2)S(=O)(=O)C)/c2c1ccc(c2)Cl

InChI 1/C19H15ClN4O4S/c1-3-10-24-16-9-4-12(20)11-15(16)17(18(24)25)22-23-19(26)21-13-5-7-14(8-6-13)29(2,27)28/h1,4-9,11H,10H2,2H3,(H2,21,23,26)/f/h21,23H

InChI_3D 1S/C19H15ClN4O4S/c1-3-10-24-16-9-4-12(20)11-15(16)17(18(24)25)22-23-19(26)21-13-5-7-14(8-6-13)29(2,27)28/h1,4-9,11H,10H2,2H3,(H2,21,23,26)/b22-17+

AuxInfo 1/1/N:1,18,2,8,4,5,6,7,3,19,9,14,12,13,10,11,15,16,17,29,22,20,23,21,24,25,26,27,28/E:(5,6)(7,8)(27,28)/F:m/E:m/CRV:29.6/rA:44nCCCCCCCCCCCCCCCCCCCNNNNOOOOSClHHHHHHHHHHHHHHH/rB:t1;;;;d4;s5;d3;;s9;s3d10;s4d5;s6d7;s8d9;s10;s15;;;s2;w15;s11s16s19;s12s17;s17s20;d16;d17;;;s13s18d26d27;s14;s1;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s22;s23;/rC:3.6208,4.1701,0;3.3118,3.219,0;.868,1.5138,0;3.2611,-4.8571,0;1.611,-5.3931,0;3.5717,-5.8131,0;1.9216,-6.3491,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;1.736,1.0058,0;2.2824,-4.6519,0;2.9035,-6.564,0;;2.6938,-.3125,0;3.2858,.5023,0;2.6426,-2.9578,0;4.1636,-7.2061,0;3.0028,2.268,0;3.0028,-1.2636,0;2.6938,1.3169,0;1.9734,-3.7009,0;2.3336,-2.0067,0;4.2858,.5024,0;3.6207,-3.1657,0;3.5215,-8.4661,0;2.2614,-7.824,0;3.2125,-7.515,0;-.8653,-.5013,0;3.7753,4.6456,0;.868,2.0138,0;3.5952,-4.485,0;1.1221,-5.2884,0;4.0611,-5.9156,0;1.5859,-6.7197,0;-.4337,1.2545,0;.8677,-.9978,0;4.0091,-6.7305,0;4.3181,-7.6816,0;4.6391,-7.0516,0;3.4783,2.1135,0;2.5273,2.4225,0;1.4843,-3.5969,0;1.8445,-1.9027,0;

Duplicates CHEMBL5188078_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188078_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188078_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188078_t0.sdf

Formula	C₁₉H₁₅ClN₄O₄S
MW	430.87
InChIKey	CNJDSQKEAOVATR-NPQUBYNZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.69
logP	3.8588
PSA	116.32
MR	113.225
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.87083
PM7_Total_Energy_ev	-4902.78922
PM7_Electronic_Energy_ev	-36297.18224
PM7_Dipole_Debye	9.11691
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.334
PM7_LUMO_Energy_ev	-1.557
PM7_COSMO_Area_square_ang	420.91
PM7_COSMO_Volue_cubic_ang	462.97
PM7_Electron_Affinity_ev	1.557
PM7_Ionization_Energy_ev	9.334
PM7_Energy_Gap_ev	7.777
PM7_Global_Hardness_ev	3.8885
PM7_Global_Softness_ev	0.25716857400025717
PM7_Chemical_Potential_ev	-5.4455
PM7_Electronigativity_ev	5.4455
PM7_Back_Donation_Energy_ev	-0.972125
PM7_Electrophilicity_ev	3.8129703291757746
OPENEYE_Name	1-[(~{E})-(5-chloro-2-oxo-1-prop-2-ynyl-indolin-3-ylidene)amino]-3-(4-methylsulfonylphenyl)urea
SMILES	C#CCN1c2ccc(cc2C(=NNC(=O)Nc3ccc(cc3)S(=O)(=O)C)C1=O)Cl
Canonical_SMILES	C#CCN1C(=O)/C(=N/NC(=O)Nc2ccc(cc2)S(=O)(=O)C)/c2c1ccc(c2)Cl
InChI	1/C19H15ClN4O4S/c1-3-10-24-16-9-4-12(20)11-15(16)17(18(24)25)22-23-19(26)21-13-5-7-14(8-6-13)29(2,27)28/h1,4-9,11H,10H2,2H3,(H2,21,23,26)/f/h21,23H
InChI_3D	1S/C19H15ClN4O4S/c1-3-10-24-16-9-4-12(20)11-15(16)17(18(24)25)22-23-19(26)21-13-5-7-14(8-6-13)29(2,27)28/h1,4-9,11H,10H2,2H3,(H2,21,23,26)/b22-17+
AuxInfo	1/1/N:1,18,2,8,4,5,6,7,3,19,9,14,12,13,10,11,15,16,17,29,22,20,23,21,24,25,26,27,28/E:(5,6)(7,8)(27,28)/F:m/E:m/CRV:29.6/rA:44nCCCCCCCCCCCCCCCCCCCNNNNOOOOSClHHHHHHHHHHHHHHH/rB:t1;;;;d4;s5;d3;;s9;s3d10;s4d5;s6d7;s8d9;s10;s15;;;s2;w15;s11s16s19;s12s17;s17s20;d16;d17;;;s13s18d26d27;s14;s1;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s22;s23;/rC:3.6208,4.1701,0;3.3118,3.219,0;.868,1.5138,0;3.2611,-4.8571,0;1.611,-5.3931,0;3.5717,-5.8131,0;1.9216,-6.3491,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;1.736,1.0058,0;2.2824,-4.6519,0;2.9035,-6.564,0;;2.6938,-.3125,0;3.2858,.5023,0;2.6426,-2.9578,0;4.1636,-7.2061,0;3.0028,2.268,0;3.0028,-1.2636,0;2.6938,1.3169,0;1.9734,-3.7009,0;2.3336,-2.0067,0;4.2858,.5024,0;3.6207,-3.1657,0;3.5215,-8.4661,0;2.2614,-7.824,0;3.2125,-7.515,0;-.8653,-.5013,0;3.7753,4.6456,0;.868,2.0138,0;3.5952,-4.485,0;1.1221,-5.2884,0;4.0611,-5.9156,0;1.5859,-6.7197,0;-.4337,1.2545,0;.8677,-.9978,0;4.0091,-6.7305,0;4.3181,-7.6816,0;4.6391,-7.0516,0;3.4783,2.1135,0;2.5273,2.4225,0;1.4843,-3.5969,0;1.8445,-1.9027,0;
Duplicates	CHEMBL5188078_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188078_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188078_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188078_t0.sdf