CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106746_p0 (7151)

Formula C₂₃H₂₇N₅O₄S

MW 469.56

InChIKey GAOIKELCZZPSSG-LVDDXYSHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 9

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.49

logP 4.508

PSA 140.83

MR 126.692

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.87846

PM7_Total_Energy_ev -5478.0995

PM7_Electronic_Energy_ev -50789.3239

PM7_Dipole_Debye 10.44492

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.974

PM7_LUMO_Energy_ev -0.759

PM7_COSMO_Area_square_ang 436.71

PM7_COSMO_Volue_cubic_ang 562.2

PM7_Electron_Affinity_ev 0.759

PM7_Ionization_Energy_ev 8.974

PM7_Energy_Gap_ev 8.215

PM7_Global_Hardness_ev 4.1075

PM7_Global_Softness_ev 0.24345709068776628

PM7_Chemical_Potential_ev -4.8665

PM7_Electronigativity_ev 4.8665

PM7_Back_Donation_Energy_ev -1.026875

PM7_Electrophilicity_ev 2.8828755021302497

OPENEYE_Name 1-[4-[[4-[2-[[(2~{R})-2-hydroxy-2-(3-pyridyl)ethyl]amino]ethyl]phenyl]sulfamoyl]phenyl]-3-methyl-urea

SMILES c1cc(cnc1)C(CNCCc2ccc(cc2)NS(=O)(=O)c3ccc(cc3)NC(=O)NC)O

Canonical_SMILES CNC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)CCNC[C@@H](c1cccnc1)O

InChI 1/C23H27N5O4S/c1-24-23(30)27-19-8-10-21(11-9-19)33(31,32)28-20-6-4-17(5-7-20)12-14-26-16-22(29)18-3-2-13-25-15-18/h2-11,13,15,22,26,28-29H,12,14,16H2,1H3,(H2,24,27,30)/f/h24,27H

InChI_3D 1S/C23H27N5O4S/c1-24-23(30)27-19-8-10-21(11-9-19)33(31,32)28-20-6-4-17(5-7-20)12-14-26-16-22(29)18-3-2-13-25-15-18/h2-11,13,15,22,26,28-29H,12,14,16H2,1H3,(H2,24,27,30)/t22-/m0/s1

AuxInfo 1/1/N:19,1,2,3,4,5,6,7,8,9,10,20,11,21,12,22,13,14,15,16,17,23,18,27,24,28,25,26,32,29,30,31,33/E:(4,5)(6,7)(8,9)(10,11)(31,32)/F:m/E:m/CRV:33.6/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;d7;s8;s1;;s3d4;s2d12;s7d8;s5d6;s9d10;;;s13;s20;;s14s22;d11s12;s15s18;s16;s18s19;s21s22;d18;;;s23;s17s26d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s26;s27;s28;s32;/rC:-.8675,.4975,0;;2.5908,-4.5025,0;4.3258,-4.505,0;2.5894,-5.5077,0;4.3244,-5.5102,0;.8425,-9.5206,0;-.0228,-8.0168,0;1.7138,-9.0193,0;.8485,-7.5155,0;-.8675,1.5027,0;.8675,1.5027,0;3.459,-4.0063,0;.8675,.4975,0;-.0213,-9.0168,0;3.4561,-6.0167,0;1.7212,-8.0141,0;-.8895,-10.5156,0;-1.7577,-12.0143,0;3.4605,-3.0063,0;3.4619,-2.0063,0;2.5981,-.505,0;1.7328,-.0038,0;0,2.0104,0;-.8881,-9.5156,0;3.4547,-7.0167,0;-1.7563,-11.0143,0;3.4634,-1.0063,0;-.0242,-11.0168,0;3.0867,-8.3822,0;2.0892,-6.6487,0;2.2341,.8615,0;2.5879,-7.5154,0;-1.3001,.2469,0;0,-.5,0;2.1585,-4.2512,0;4.7588,-4.255,0;2.1553,-5.7558,0;4.7578,-5.7596,0;.8411,-10.0206,0;-.4558,-7.7668,0;2.1457,-9.2712,0;.8477,-7.0155,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.2577,-12.0136,0;-1.2577,-12.015,0;-1.7585,-12.5143,0;3.9605,-3.007,0;2.9605,-3.0055,0;3.9619,-2.007,0;2.9619,-2.0055,0;2.8487,-.0724,0;2.3475,-.9377,0;1.4822,-.4364,0;-1.3207,-9.2649,0;3.8873,-7.2673,0;-2.1889,-10.7637,0;3.8968,-.7569,0;2.7341,.8608,0;

Duplicates CHEMBL106746_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106746_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106746_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106746_p0.sdf

Formula	C₂₃H₂₇N₅O₄S
MW	469.56
InChIKey	GAOIKELCZZPSSG-LVDDXYSHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	9
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.49
logP	4.508
PSA	140.83
MR	126.692
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.87846
PM7_Total_Energy_ev	-5478.0995
PM7_Electronic_Energy_ev	-50789.3239
PM7_Dipole_Debye	10.44492
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.974
PM7_LUMO_Energy_ev	-0.759
PM7_COSMO_Area_square_ang	436.71
PM7_COSMO_Volue_cubic_ang	562.2
PM7_Electron_Affinity_ev	0.759
PM7_Ionization_Energy_ev	8.974
PM7_Energy_Gap_ev	8.215
PM7_Global_Hardness_ev	4.1075
PM7_Global_Softness_ev	0.24345709068776628
PM7_Chemical_Potential_ev	-4.8665
PM7_Electronigativity_ev	4.8665
PM7_Back_Donation_Energy_ev	-1.026875
PM7_Electrophilicity_ev	2.8828755021302497
OPENEYE_Name	1-[4-[[4-[2-[[(2~{R})-2-hydroxy-2-(3-pyridyl)ethyl]amino]ethyl]phenyl]sulfamoyl]phenyl]-3-methyl-urea
SMILES	c1cc(cnc1)C(CNCCc2ccc(cc2)NS(=O)(=O)c3ccc(cc3)NC(=O)NC)O
Canonical_SMILES	CNC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)CCNC[C@@H](c1cccnc1)O
InChI	1/C23H27N5O4S/c1-24-23(30)27-19-8-10-21(11-9-19)33(31,32)28-20-6-4-17(5-7-20)12-14-26-16-22(29)18-3-2-13-25-15-18/h2-11,13,15,22,26,28-29H,12,14,16H2,1H3,(H2,24,27,30)/f/h24,27H
InChI_3D	1S/C23H27N5O4S/c1-24-23(30)27-19-8-10-21(11-9-19)33(31,32)28-20-6-4-17(5-7-20)12-14-26-16-22(29)18-3-2-13-25-15-18/h2-11,13,15,22,26,28-29H,12,14,16H2,1H3,(H2,24,27,30)/t22-/m0/s1
AuxInfo	1/1/N:19,1,2,3,4,5,6,7,8,9,10,20,11,21,12,22,13,14,15,16,17,23,18,27,24,28,25,26,32,29,30,31,33/E:(4,5)(6,7)(8,9)(10,11)(31,32)/F:m/E:m/CRV:33.6/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;d7;s8;s1;;s3d4;s2d12;s7d8;s5d6;s9d10;;;s13;s20;;s14s22;d11s12;s15s18;s16;s18s19;s21s22;d18;;;s23;s17s26d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s26;s27;s28;s32;/rC:-.8675,.4975,0;;2.5908,-4.5025,0;4.3258,-4.505,0;2.5894,-5.5077,0;4.3244,-5.5102,0;.8425,-9.5206,0;-.0228,-8.0168,0;1.7138,-9.0193,0;.8485,-7.5155,0;-.8675,1.5027,0;.8675,1.5027,0;3.459,-4.0063,0;.8675,.4975,0;-.0213,-9.0168,0;3.4561,-6.0167,0;1.7212,-8.0141,0;-.8895,-10.5156,0;-1.7577,-12.0143,0;3.4605,-3.0063,0;3.4619,-2.0063,0;2.5981,-.505,0;1.7328,-.0038,0;0,2.0104,0;-.8881,-9.5156,0;3.4547,-7.0167,0;-1.7563,-11.0143,0;3.4634,-1.0063,0;-.0242,-11.0168,0;3.0867,-8.3822,0;2.0892,-6.6487,0;2.2341,.8615,0;2.5879,-7.5154,0;-1.3001,.2469,0;0,-.5,0;2.1585,-4.2512,0;4.7588,-4.255,0;2.1553,-5.7558,0;4.7578,-5.7596,0;.8411,-10.0206,0;-.4558,-7.7668,0;2.1457,-9.2712,0;.8477,-7.0155,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.2577,-12.0136,0;-1.2577,-12.015,0;-1.7585,-12.5143,0;3.9605,-3.007,0;2.9605,-3.0055,0;3.9619,-2.007,0;2.9619,-2.0055,0;2.8487,-.0724,0;2.3475,-.9377,0;1.4822,-.4364,0;-1.3207,-9.2649,0;3.8873,-7.2673,0;-2.1889,-10.7637,0;3.8968,-.7569,0;2.7341,.8608,0;
Duplicates	CHEMBL106746_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106746_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106746_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106746_p0.sdf