CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195116 (2537788)

Formula C₁₉H₁₈ClN₅O₃S

MW 431.9

InChIKey WIUCQELKZIZXSN-ORKIEBPJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.61

logP 5.0894

PSA 121.46

MR 112.65

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.18545

PM7_Total_Energy_ev -4836.68333

PM7_Electronic_Energy_ev -36125.67198

PM7_Dipole_Debye 4.94281

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.103

PM7_LUMO_Energy_ev -0.873

PM7_COSMO_Area_square_ang 428.96

PM7_COSMO_Volue_cubic_ang 468.45

PM7_Electron_Affinity_ev 0.873

PM7_Ionization_Energy_ev 9.103

PM7_Energy_Gap_ev 8.23

PM7_Global_Hardness_ev 4.115

PM7_Global_Softness_ev 0.24301336573511542

PM7_Chemical_Potential_ev -4.988

PM7_Electronigativity_ev 4.988

PM7_Back_Donation_Energy_ev -1.02875

PM7_Electrophilicity_ev 3.0231037667071687

OPENEYE_Name 1-[3-[[(3-chloropyrazin-2-yl)amino]methyl]phenyl]-3-(4-methylsulfonylphenyl)urea

SMILES c1cc(cc(c1)NC(=O)Nc2ccc(cc2)S(=O)(=O)C)CNc3c(nccn3)Cl

Canonical_SMILES O=C(Nc1ccc(cc1)S(=O)(=O)C)Nc1cccc(c1)CNc1nccnc1Cl

InChI 1/C19H18ClN5O3S/c1-29(27,28)16-7-5-14(6-8-16)24-19(26)25-15-4-2-3-13(11-15)12-23-18-17(20)21-9-10-22-18/h2-11H,12H2,1H3,(H,22,23)(H2,24,25,26)/f/h23-25H

InChI_3D 1S/C19H18ClN5O3S/c1-29(27,28)16-7-5-14(6-8-16)24-19(26)25-15-4-2-3-13(11-15)12-23-18-17(20)21-9-10-22-18/h2-11H,12H2,1H3,(H,22,23)(H2,24,25,26)

AuxInfo 1/1/N:18,1,2,3,4,5,6,7,10,9,8,19,11,12,13,14,16,15,17,29,21,20,24,22,23,25,26,27,28/E:(5,6)(7,8)(27,28)/F:m/E:m/CRV:29.6/rA:47nCCCCCCCCCCCCCCCCCCCNNNNNOOOSClHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;;d9;s2d8;s4d5;d3s8;s6d7;;s15;;;s11;s9d15;s10d16;s12s17;s13s17;s15s19;d17;;;s14s18d26d27;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s22;s23;s24;/rC:5.201,1.999,0;4.3364,1.4964,0;6.0715,1.4965,0;9.5387,1.4916,0;10.4063,-.0109,0;10.4092,1.9943,0;11.2768,.4918,0;5.2041,-.0061,0;;0,1.0051,0;4.3336,.4964,0;9.5416,.4916,0;6.0775,.4914,0;11.2826,1.4969,0;1.7348,0,0;1.7348,1.0051,0;7.8096,.4915,0;13.0146,2.497,0;3.4668,-.0024,0;.8674,-.4976,0;.8674,1.5126,0;8.6756,-.0085,0;6.9436,-.0086,0;2.6001,-.5012,0;7.8095,1.4915,0;11.6485,2.863,0;12.6487,1.131,0;12.1486,1.997,0;2.6023,1.5026,0;5.2002,2.499,0;3.9034,1.7464,0;6.5038,1.7478,0;9.1053,1.741,0;10.4056,-.5109,0;10.4076,2.4943,0;11.709,.2405,0;5.2027,-.5061,0;-.4327,-.2506,0;-.4337,1.2538,0;12.7646,2.93,0;13.2646,2.064,0;13.4476,2.7471,0;3.7162,-.4358,0;3.2174,.431,0;8.6757,-.5085,0;6.9436,-.5086,0;2.5994,-1.0012,0;

Duplicates CHEMBL5195116

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195116.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195116.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195116.sdf

Formula	C₁₉H₁₈ClN₅O₃S
MW	431.9
InChIKey	WIUCQELKZIZXSN-ORKIEBPJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.61
logP	5.0894
PSA	121.46
MR	112.65
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.18545
PM7_Total_Energy_ev	-4836.68333
PM7_Electronic_Energy_ev	-36125.67198
PM7_Dipole_Debye	4.94281
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.103
PM7_LUMO_Energy_ev	-0.873
PM7_COSMO_Area_square_ang	428.96
PM7_COSMO_Volue_cubic_ang	468.45
PM7_Electron_Affinity_ev	0.873
PM7_Ionization_Energy_ev	9.103
PM7_Energy_Gap_ev	8.23
PM7_Global_Hardness_ev	4.115
PM7_Global_Softness_ev	0.24301336573511542
PM7_Chemical_Potential_ev	-4.988
PM7_Electronigativity_ev	4.988
PM7_Back_Donation_Energy_ev	-1.02875
PM7_Electrophilicity_ev	3.0231037667071687
OPENEYE_Name	1-[3-[[(3-chloropyrazin-2-yl)amino]methyl]phenyl]-3-(4-methylsulfonylphenyl)urea
SMILES	c1cc(cc(c1)NC(=O)Nc2ccc(cc2)S(=O)(=O)C)CNc3c(nccn3)Cl
Canonical_SMILES	O=C(Nc1ccc(cc1)S(=O)(=O)C)Nc1cccc(c1)CNc1nccnc1Cl
InChI	1/C19H18ClN5O3S/c1-29(27,28)16-7-5-14(6-8-16)24-19(26)25-15-4-2-3-13(11-15)12-23-18-17(20)21-9-10-22-18/h2-11H,12H2,1H3,(H,22,23)(H2,24,25,26)/f/h23-25H
InChI_3D	1S/C19H18ClN5O3S/c1-29(27,28)16-7-5-14(6-8-16)24-19(26)25-15-4-2-3-13(11-15)12-23-18-17(20)21-9-10-22-18/h2-11H,12H2,1H3,(H,22,23)(H2,24,25,26)
AuxInfo	1/1/N:18,1,2,3,4,5,6,7,10,9,8,19,11,12,13,14,16,15,17,29,21,20,24,22,23,25,26,27,28/E:(5,6)(7,8)(27,28)/F:m/E:m/CRV:29.6/rA:47nCCCCCCCCCCCCCCCCCCCNNNNNOOOSClHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;;d9;s2d8;s4d5;d3s8;s6d7;;s15;;;s11;s9d15;s10d16;s12s17;s13s17;s15s19;d17;;;s14s18d26d27;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s22;s23;s24;/rC:5.201,1.999,0;4.3364,1.4964,0;6.0715,1.4965,0;9.5387,1.4916,0;10.4063,-.0109,0;10.4092,1.9943,0;11.2768,.4918,0;5.2041,-.0061,0;;0,1.0051,0;4.3336,.4964,0;9.5416,.4916,0;6.0775,.4914,0;11.2826,1.4969,0;1.7348,0,0;1.7348,1.0051,0;7.8096,.4915,0;13.0146,2.497,0;3.4668,-.0024,0;.8674,-.4976,0;.8674,1.5126,0;8.6756,-.0085,0;6.9436,-.0086,0;2.6001,-.5012,0;7.8095,1.4915,0;11.6485,2.863,0;12.6487,1.131,0;12.1486,1.997,0;2.6023,1.5026,0;5.2002,2.499,0;3.9034,1.7464,0;6.5038,1.7478,0;9.1053,1.741,0;10.4056,-.5109,0;10.4076,2.4943,0;11.709,.2405,0;5.2027,-.5061,0;-.4327,-.2506,0;-.4337,1.2538,0;12.7646,2.93,0;13.2646,2.064,0;13.4476,2.7471,0;3.7162,-.4358,0;3.2174,.431,0;8.6757,-.5085,0;6.9436,-.5086,0;2.5994,-1.0012,0;
Duplicates	CHEMBL5195116
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195116.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195116.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195116.sdf