CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189358 (2531422)

Formula C₁₇H₂₃N₅O₄S₂

MW 425.52

InChIKey UGVQMCQPVQVLPA-NPVYFSBINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.56

logP 3.4742

PSA 140.49

MR 112.325

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.82689

PM7_Total_Energy_ev -4863.05513

PM7_Electronic_Energy_ev -37487.79308

PM7_Dipole_Debye 7.23737

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.029

PM7_LUMO_Energy_ev -1.159

PM7_COSMO_Area_square_ang 413.08

PM7_COSMO_Volue_cubic_ang 470.13

PM7_Electron_Affinity_ev 1.159

PM7_Ionization_Energy_ev 8.029

PM7_Energy_Gap_ev 6.87

PM7_Global_Hardness_ev 3.435

PM7_Global_Softness_ev 0.29112081513828236

PM7_Chemical_Potential_ev -4.594

PM7_Electronigativity_ev 4.594

PM7_Back_Donation_Energy_ev -0.85875

PM7_Electrophilicity_ev 3.0720285298398835

OPENEYE_Name 1-[5-(dimethylsulfamoyl)-4-methyl-thiazol-2-yl]-3-(4-morpholinophenyl)urea

SMILES c1cc(ccc1N2CCOCC2)NC(=O)Nc3nc(c(s3)S(=O)(=O)N(C)C)C

Canonical_SMILES O=C(Nc1nc(c(s1)S(=O)(=O)N(C)C)C)Nc1ccc(cc1)N1CCOCC1

InChI 1/C17H23N5O4S2/c1-12-15(28(24,25)21(2)3)27-17(18-12)20-16(23)19-13-4-6-14(7-5-13)22-8-10-26-11-9-22/h4-7H,8-11H2,1-3H3,(H2,18,19,20,23)/f/h19-20H

InChI_3D 1S/C17H23N5O4S2/c1-12-15(28(24,25)21(2)3)27-17(18-12)20-16(23)19-13-4-6-14(7-5-13)22-8-10-26-11-9-22/h4-7H,8-11H2,1-3H3,(H2,18,19,20,23)

AuxInfo 1/1/N:15,16,17,3,4,1,2,11,12,13,14,7,6,5,8,10,9,18,20,21,22,19,23,24,25,26,27,28/E:(2,3)(4,5)(6,7)(8,9)(10,11)(24,25)/F:m/E:m/CRV:28.6/rA:51nCCCCCCCCCCCCCCCCCNNNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;;;;s11;s12;s7;;;s7d9;s5s11s12;s6s10;s9s10;s16s17;d10;;;s13s14;s8s9;s8s22d24d25;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s20;s21;/rC:1.735,-1.995,0;0,-1.995,0;1.735,-3.0002,0;0,-3.0002,0;.8675,-1.4975,0;.8675,-3.5079,0;-3.3171,-6.0947,0;-2.8159,-6.9601,0;-1.7306,-5.7579,0;.0015,-5.7579,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-4.3116,-5.9901,0;-4.6272,-8.8886,0;-3.0461,-9.5958,0;-2.646,-5.3514,0;.8675,-.4975,0;.8675,-5.2579,0;-.8645,-5.2579,0;-3.6325,-8.7858,0;.0015,-6.7579,0;-4.137,-7.4646,0;-2.3113,-8.2812,0;.8675,1.5129,0;-1.8365,-6.7567,0;-3.2242,-7.8729,0;2.1677,-1.7444,0;-.4326,-1.7444,0;2.1688,-3.2489,0;-.4337,-3.2489,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-4.2593,-5.4929,0;-4.3638,-6.4874,0;-4.8088,-5.9379,0;-4.6786,-8.3912,0;-4.5758,-9.3859,0;-5.1245,-8.94,0;-3.4511,-9.889,0;-2.6411,-9.3026,0;-2.7529,-10.0008,0;1.3005,-5.5079,0;-.8645,-4.7579,0;

Duplicates CHEMBL5189358

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189358.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189358.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189358.sdf

Formula	C₁₇H₂₃N₅O₄S₂
MW	425.52
InChIKey	UGVQMCQPVQVLPA-NPVYFSBINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.56
logP	3.4742
PSA	140.49
MR	112.325
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.82689
PM7_Total_Energy_ev	-4863.05513
PM7_Electronic_Energy_ev	-37487.79308
PM7_Dipole_Debye	7.23737
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.029
PM7_LUMO_Energy_ev	-1.159
PM7_COSMO_Area_square_ang	413.08
PM7_COSMO_Volue_cubic_ang	470.13
PM7_Electron_Affinity_ev	1.159
PM7_Ionization_Energy_ev	8.029
PM7_Energy_Gap_ev	6.87
PM7_Global_Hardness_ev	3.435
PM7_Global_Softness_ev	0.29112081513828236
PM7_Chemical_Potential_ev	-4.594
PM7_Electronigativity_ev	4.594
PM7_Back_Donation_Energy_ev	-0.85875
PM7_Electrophilicity_ev	3.0720285298398835
OPENEYE_Name	1-[5-(dimethylsulfamoyl)-4-methyl-thiazol-2-yl]-3-(4-morpholinophenyl)urea
SMILES	c1cc(ccc1N2CCOCC2)NC(=O)Nc3nc(c(s3)S(=O)(=O)N(C)C)C
Canonical_SMILES	O=C(Nc1nc(c(s1)S(=O)(=O)N(C)C)C)Nc1ccc(cc1)N1CCOCC1
InChI	1/C17H23N5O4S2/c1-12-15(28(24,25)21(2)3)27-17(18-12)20-16(23)19-13-4-6-14(7-5-13)22-8-10-26-11-9-22/h4-7H,8-11H2,1-3H3,(H2,18,19,20,23)/f/h19-20H
InChI_3D	1S/C17H23N5O4S2/c1-12-15(28(24,25)21(2)3)27-17(18-12)20-16(23)19-13-4-6-14(7-5-13)22-8-10-26-11-9-22/h4-7H,8-11H2,1-3H3,(H2,18,19,20,23)
AuxInfo	1/1/N:15,16,17,3,4,1,2,11,12,13,14,7,6,5,8,10,9,18,20,21,22,19,23,24,25,26,27,28/E:(2,3)(4,5)(6,7)(8,9)(10,11)(24,25)/F:m/E:m/CRV:28.6/rA:51nCCCCCCCCCCCCCCCCCNNNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;;;;s11;s12;s7;;;s7d9;s5s11s12;s6s10;s9s10;s16s17;d10;;;s13s14;s8s9;s8s22d24d25;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s20;s21;/rC:1.735,-1.995,0;0,-1.995,0;1.735,-3.0002,0;0,-3.0002,0;.8675,-1.4975,0;.8675,-3.5079,0;-3.3171,-6.0947,0;-2.8159,-6.9601,0;-1.7306,-5.7579,0;.0015,-5.7579,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-4.3116,-5.9901,0;-4.6272,-8.8886,0;-3.0461,-9.5958,0;-2.646,-5.3514,0;.8675,-.4975,0;.8675,-5.2579,0;-.8645,-5.2579,0;-3.6325,-8.7858,0;.0015,-6.7579,0;-4.137,-7.4646,0;-2.3113,-8.2812,0;.8675,1.5129,0;-1.8365,-6.7567,0;-3.2242,-7.8729,0;2.1677,-1.7444,0;-.4326,-1.7444,0;2.1688,-3.2489,0;-.4337,-3.2489,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-4.2593,-5.4929,0;-4.3638,-6.4874,0;-4.8088,-5.9379,0;-4.6786,-8.3912,0;-4.5758,-9.3859,0;-5.1245,-8.94,0;-3.4511,-9.889,0;-2.6411,-9.3026,0;-2.7529,-10.0008,0;1.3005,-5.5079,0;-.8645,-4.7579,0;
Duplicates	CHEMBL5189358
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189358.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189358.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189358.sdf