CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193558 (2536059)

Formula C₂₁H₂₂N₄O₃S₂

MW 442.55

InChIKey YFRUXEDMGHMUKP-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.43

logP 5.7722

PSA 128.02

MR 119.534

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.89902

PM7_Total_Energy_ev -4858.99983

PM7_Electronic_Energy_ev -39975.21624

PM7_Dipole_Debye 4.0075

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.645

PM7_LUMO_Energy_ev -1.404

PM7_COSMO_Area_square_ang 430.8

PM7_COSMO_Volue_cubic_ang 508.67

PM7_Electron_Affinity_ev 1.404

PM7_Ionization_Energy_ev 8.645

PM7_Energy_Gap_ev 7.241

PM7_Global_Hardness_ev 3.6205

PM7_Global_Softness_ev 0.2762049440684988

PM7_Chemical_Potential_ev -5.0245

PM7_Electronigativity_ev 5.0245

PM7_Back_Donation_Energy_ev -0.905125

PM7_Electrophilicity_ev 3.486479802513465

OPENEYE_Name 1-[5-(cyclopropylsulfamoyl)-4-methyl-thiazol-2-yl]-1-methyl-3-(4-phenylphenyl)urea

SMILES c1ccc(cc1)c2ccc(cc2)NC(=O)N(c3nc(c(s3)S(=O)(=O)NC4CC4)C)C

Canonical_SMILES O=C(N(c1nc(c(s1)S(=O)(=O)NC1CC1)C)C)Nc1ccc(cc1)c1ccccc1

InChI 1/C21H22N4O3S2/c1-14-19(30(27,28)24-18-12-13-18)29-21(22-14)25(2)20(26)23-17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-11,18,24H,12-13H2,1-2H3,(H,23,26)/f/h23H

InChI_3D 1S/C21H22N4O3S2/c1-14-19(30(27,28)24-18-12-13-18)29-21(22-14)25(2)20(26)23-17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-11,18,24H,12-13H2,1-2H3,(H,23,26)

AuxInfo 1/1/N:20,21,1,2,3,4,5,6,7,8,9,17,18,13,10,11,12,19,14,16,15,22,23,24,25,26,27,28,29,30/E:(4,5)(6,7)(8,9)(10,11)(12,13)(27,28)/F:m/E:m/CRV:30.6/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNNOOOSSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;d13;;;;s17;s17s18;s13;;s13d15;s12s16;s19;s15s16s21;d16;;;s14s15;s14s24d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s23;s24;/rC:7.2666,-4.423,0;6.316,-4.7335,0;7.4786,-3.4457,0;5.5699,-4.0599,0;6.7325,-2.7721,0;4.0815,-2.7162,0;5.2442,-1.4284,0;3.3354,-2.0426,0;4.498,-.7548,0;5.7744,-3.0758,0;5.0321,-2.4057,0;3.5399,-1.0584,0;;-.3065,.9519,0;1.3131,.9519,0;3.0068,.5895,0;-3.4184,2.5126,0;-2.9496,3.3959,0;-2.4171,2.5473,0;-.5889,-.8082,0;2.4738,2.2375,0;1.0014,0,0;2.7976,-.3883,0;-2.2089,1.5692,0;2.2646,1.2597,0;3.9583,.8973,0;-1.5663,.3094,0;-.949,2.2117,0;.5007,1.5426,0;-1.2577,1.2606,0;7.6377,-4.758,0;6.2121,-5.2226,0;7.9546,-3.2925,0;5.0946,-4.2152,0;6.8386,-2.2835,0;3.9776,-3.2053,0;5.7201,-1.2752,0;2.8601,-2.1979,0;4.6041,-.2661,0;-3.894,2.667,0;-3.488,2.0175,0;-2.5785,3.7311,0;-3.344,3.7033,0;-1.9538,2.7351,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;1.9848,2.3421,0;2.9627,2.1329,0;2.5784,2.7265,0;2.3219,-.5422,0;-2.5803,1.2345,0;

Duplicates CHEMBL5193558

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193558.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193558.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193558.sdf

Formula	C₂₁H₂₂N₄O₃S₂
MW	442.55
InChIKey	YFRUXEDMGHMUKP-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.43
logP	5.7722
PSA	128.02
MR	119.534
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.89902
PM7_Total_Energy_ev	-4858.99983
PM7_Electronic_Energy_ev	-39975.21624
PM7_Dipole_Debye	4.0075
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.645
PM7_LUMO_Energy_ev	-1.404
PM7_COSMO_Area_square_ang	430.8
PM7_COSMO_Volue_cubic_ang	508.67
PM7_Electron_Affinity_ev	1.404
PM7_Ionization_Energy_ev	8.645
PM7_Energy_Gap_ev	7.241
PM7_Global_Hardness_ev	3.6205
PM7_Global_Softness_ev	0.2762049440684988
PM7_Chemical_Potential_ev	-5.0245
PM7_Electronigativity_ev	5.0245
PM7_Back_Donation_Energy_ev	-0.905125
PM7_Electrophilicity_ev	3.486479802513465
OPENEYE_Name	1-[5-(cyclopropylsulfamoyl)-4-methyl-thiazol-2-yl]-1-methyl-3-(4-phenylphenyl)urea
SMILES	c1ccc(cc1)c2ccc(cc2)NC(=O)N(c3nc(c(s3)S(=O)(=O)NC4CC4)C)C
Canonical_SMILES	O=C(N(c1nc(c(s1)S(=O)(=O)NC1CC1)C)C)Nc1ccc(cc1)c1ccccc1
InChI	1/C21H22N4O3S2/c1-14-19(30(27,28)24-18-12-13-18)29-21(22-14)25(2)20(26)23-17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-11,18,24H,12-13H2,1-2H3,(H,23,26)/f/h23H
InChI_3D	1S/C21H22N4O3S2/c1-14-19(30(27,28)24-18-12-13-18)29-21(22-14)25(2)20(26)23-17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-11,18,24H,12-13H2,1-2H3,(H,23,26)
AuxInfo	1/1/N:20,21,1,2,3,4,5,6,7,8,9,17,18,13,10,11,12,19,14,16,15,22,23,24,25,26,27,28,29,30/E:(4,5)(6,7)(8,9)(10,11)(12,13)(27,28)/F:m/E:m/CRV:30.6/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNNOOOSSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;d13;;;;s17;s17s18;s13;;s13d15;s12s16;s19;s15s16s21;d16;;;s14s15;s14s24d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s23;s24;/rC:7.2666,-4.423,0;6.316,-4.7335,0;7.4786,-3.4457,0;5.5699,-4.0599,0;6.7325,-2.7721,0;4.0815,-2.7162,0;5.2442,-1.4284,0;3.3354,-2.0426,0;4.498,-.7548,0;5.7744,-3.0758,0;5.0321,-2.4057,0;3.5399,-1.0584,0;;-.3065,.9519,0;1.3131,.9519,0;3.0068,.5895,0;-3.4184,2.5126,0;-2.9496,3.3959,0;-2.4171,2.5473,0;-.5889,-.8082,0;2.4738,2.2375,0;1.0014,0,0;2.7976,-.3883,0;-2.2089,1.5692,0;2.2646,1.2597,0;3.9583,.8973,0;-1.5663,.3094,0;-.949,2.2117,0;.5007,1.5426,0;-1.2577,1.2606,0;7.6377,-4.758,0;6.2121,-5.2226,0;7.9546,-3.2925,0;5.0946,-4.2152,0;6.8386,-2.2835,0;3.9776,-3.2053,0;5.7201,-1.2752,0;2.8601,-2.1979,0;4.6041,-.2661,0;-3.894,2.667,0;-3.488,2.0175,0;-2.5785,3.7311,0;-3.344,3.7033,0;-1.9538,2.7351,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;1.9848,2.3421,0;2.9627,2.1329,0;2.5784,2.7265,0;2.3219,-.5422,0;-2.5803,1.2345,0;
Duplicates	CHEMBL5193558
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193558.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193558.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193558.sdf