CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194480 (2537091)

Formula C₂₄H₂₀ClF₃N₆O₆S

MW 612.97

InChIKey UWMUYSVIHVLSLP-GEGNUNMVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 12

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 3.98

logP 6.644

PSA 157.16

MR 140.281

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -225.12978

PM7_Total_Energy_ev -7944.52195

PM7_Electronic_Energy_ev -69703.46256

PM7_Dipole_Debye 7.62426

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.387

PM7_LUMO_Energy_ev -1.439

PM7_COSMO_Area_square_ang 526.42

PM7_COSMO_Volue_cubic_ang 648.37

PM7_Electron_Affinity_ev 1.439

PM7_Ionization_Energy_ev 9.387

PM7_Energy_Gap_ev 7.948

PM7_Global_Hardness_ev 3.974

PM7_Global_Softness_ev 0.25163563160543534

PM7_Chemical_Potential_ev -5.413

PM7_Electronigativity_ev 5.413

PM7_Back_Donation_Energy_ev -0.9935

PM7_Electrophilicity_ev 3.6865335933568195

OPENEYE_Name 1-[5-chloro-2-methoxy-4-[2-methoxy-6-(trifluoromethyl)-4-pyridyl]phenyl]-1-[5-(isoxazol-3-ylsulfamoyl)-2-pyridyl]-3-methyl-urea

SMILES c1cc(ncc1S(=O)(=O)Nc2ccon2)N(c3cc(c(cc3OC)c4cc(nc(c4)OC)C(F)(F)F)Cl)C(=O)NC

Canonical_SMILES CNC(=O)N(c1cc(Cl)c(cc1OC)c1cc(OC)nc(c1)C(F)(F)F)c1ccc(cn1)S(=O)(=O)Nc1ccon1

InChI 1/C24H20ClF3N6O6S/c1-29-23(35)34(21-5-4-14(12-30-21)41(36,37)33-20-6-7-40-32-20)17-11-16(25)15(10-18(17)38-2)13-8-19(24(26,27)28)31-22(9-13)39-3/h4-12H,1-3H3,(H,29,35)(H,32,33)/f/h29,33H

InChI_3D 1S/C24H20ClF3N6O6S/c1-29-23(35)34(21-5-4-14(12-30-21)41(36,37)33-20-6-7-40-32-20)17-11-16(25)15(10-18(17)38-2)13-8-19(24(26,27)28)31-22(9-13)39-3/h4-12H,1-3H3,(H,29,35)(H,32,33)

AuxInfo 1/1/N:21,22,23,1,2,3,9,5,6,4,7,8,11,14,10,15,12,13,16,18,17,19,20,24,41,37,38,39,29,25,26,27,28,30,31,32,33,35,36,34,40/E:(26,27,28)(36,37)/F:m/E:m/CRV:41.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOFFFSClHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;d3;d4;d5s6s10;s7;s4d12;s1d8;d7s10;s5;s2;s3;d6;;;;;s16;s8d17;d16s19;d18;s18;s20s21;s12s17s20;d20;;;s9s27;s13s22;s19s23;s24;s24;s24;s14s28d32d33;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s21;s22;s22;s22;s23;s23;s23;s28;s29;/rC:;-.8675,.4975,0;3.4067,-2.0939,0;-.8749,5.254,0;-.8765,7.2515,0;-2.6115,7.254,0;-2.6114,4.2514,0;.8675,1.5027,0;3.095,-3.044,0;-1.7462,5.7553,0;-1.7447,6.7553,0;-1.7402,3.7501,0;-.8763,4.254,0;.8675,.4975,0;-2.6189,5.2565,0;-.8751,8.2567,0;-.8675,1.5027,0;2.5966,-1.505,0;-2.6101,8.2592,0;-2.5995,1.4976,0;-4.3316,1.4925,0;.8557,4.2566,0;-3.4783,9.7579,0;-.0068,8.7529,0;0,2.0104,0;-1.7418,8.7657,0;1.7848,-2.0916,0;2.5981,-.505,0;-3.467,1.995,0;-1.735,2.0001,0;-2.5966,.4976,0;2.2341,.8615,0;1.2315,-.8691,0;2.0946,-3.0472,0;-.0095,3.7553,0;-3.4768,8.7579,0;.4893,7.8847,0;-.503,9.6211,0;.8614,9.2491,0;1.7328,-.0038,0;-3.4857,5.7552,0;0,-.5,0;-1.3001,.2469,0;3.8825,-1.9401,0;-.4419,5.504,0;-.4442,7.0003,0;-3.0445,7.004,0;-3.0433,3.9995,0;1.3012,1.7514,0;3.389,-3.4484,0;-4.0803,1.0602,0;-4.5829,1.9248,0;-4.7639,1.2412,0;.6051,4.6892,0;1.1064,3.8239,0;1.2884,4.5072,0;-2.9783,9.7587,0;-3.9783,9.7572,0;-3.4791,10.2579,0;3.0315,-.2556,0;-3.4685,2.495,0;

Duplicates CHEMBL5194480

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194480.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194480.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194480.sdf

Formula	C₂₄H₂₀ClF₃N₆O₆S
MW	612.97
InChIKey	UWMUYSVIHVLSLP-GEGNUNMVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	12
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	3.98
logP	6.644
PSA	157.16
MR	140.281
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-225.12978
PM7_Total_Energy_ev	-7944.52195
PM7_Electronic_Energy_ev	-69703.46256
PM7_Dipole_Debye	7.62426
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.387
PM7_LUMO_Energy_ev	-1.439
PM7_COSMO_Area_square_ang	526.42
PM7_COSMO_Volue_cubic_ang	648.37
PM7_Electron_Affinity_ev	1.439
PM7_Ionization_Energy_ev	9.387
PM7_Energy_Gap_ev	7.948
PM7_Global_Hardness_ev	3.974
PM7_Global_Softness_ev	0.25163563160543534
PM7_Chemical_Potential_ev	-5.413
PM7_Electronigativity_ev	5.413
PM7_Back_Donation_Energy_ev	-0.9935
PM7_Electrophilicity_ev	3.6865335933568195
OPENEYE_Name	1-[5-chloro-2-methoxy-4-[2-methoxy-6-(trifluoromethyl)-4-pyridyl]phenyl]-1-[5-(isoxazol-3-ylsulfamoyl)-2-pyridyl]-3-methyl-urea
SMILES	c1cc(ncc1S(=O)(=O)Nc2ccon2)N(c3cc(c(cc3OC)c4cc(nc(c4)OC)C(F)(F)F)Cl)C(=O)NC
Canonical_SMILES	CNC(=O)N(c1cc(Cl)c(cc1OC)c1cc(OC)nc(c1)C(F)(F)F)c1ccc(cn1)S(=O)(=O)Nc1ccon1
InChI	1/C24H20ClF3N6O6S/c1-29-23(35)34(21-5-4-14(12-30-21)41(36,37)33-20-6-7-40-32-20)17-11-16(25)15(10-18(17)38-2)13-8-19(24(26,27)28)31-22(9-13)39-3/h4-12H,1-3H3,(H,29,35)(H,32,33)/f/h29,33H
InChI_3D	1S/C24H20ClF3N6O6S/c1-29-23(35)34(21-5-4-14(12-30-21)41(36,37)33-20-6-7-40-32-20)17-11-16(25)15(10-18(17)38-2)13-8-19(24(26,27)28)31-22(9-13)39-3/h4-12H,1-3H3,(H,29,35)(H,32,33)
AuxInfo	1/1/N:21,22,23,1,2,3,9,5,6,4,7,8,11,14,10,15,12,13,16,18,17,19,20,24,41,37,38,39,29,25,26,27,28,30,31,32,33,35,36,34,40/E:(26,27,28)(36,37)/F:m/E:m/CRV:41.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOFFFSClHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;d3;d4;d5s6s10;s7;s4d12;s1d8;d7s10;s5;s2;s3;d6;;;;;s16;s8d17;d16s19;d18;s18;s20s21;s12s17s20;d20;;;s9s27;s13s22;s19s23;s24;s24;s24;s14s28d32d33;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s21;s22;s22;s22;s23;s23;s23;s28;s29;/rC:;-.8675,.4975,0;3.4067,-2.0939,0;-.8749,5.254,0;-.8765,7.2515,0;-2.6115,7.254,0;-2.6114,4.2514,0;.8675,1.5027,0;3.095,-3.044,0;-1.7462,5.7553,0;-1.7447,6.7553,0;-1.7402,3.7501,0;-.8763,4.254,0;.8675,.4975,0;-2.6189,5.2565,0;-.8751,8.2567,0;-.8675,1.5027,0;2.5966,-1.505,0;-2.6101,8.2592,0;-2.5995,1.4976,0;-4.3316,1.4925,0;.8557,4.2566,0;-3.4783,9.7579,0;-.0068,8.7529,0;0,2.0104,0;-1.7418,8.7657,0;1.7848,-2.0916,0;2.5981,-.505,0;-3.467,1.995,0;-1.735,2.0001,0;-2.5966,.4976,0;2.2341,.8615,0;1.2315,-.8691,0;2.0946,-3.0472,0;-.0095,3.7553,0;-3.4768,8.7579,0;.4893,7.8847,0;-.503,9.6211,0;.8614,9.2491,0;1.7328,-.0038,0;-3.4857,5.7552,0;0,-.5,0;-1.3001,.2469,0;3.8825,-1.9401,0;-.4419,5.504,0;-.4442,7.0003,0;-3.0445,7.004,0;-3.0433,3.9995,0;1.3012,1.7514,0;3.389,-3.4484,0;-4.0803,1.0602,0;-4.5829,1.9248,0;-4.7639,1.2412,0;.6051,4.6892,0;1.1064,3.8239,0;1.2884,4.5072,0;-2.9783,9.7587,0;-3.9783,9.7572,0;-3.4791,10.2579,0;3.0315,-.2556,0;-3.4685,2.495,0;
Duplicates	CHEMBL5194480
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194480.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194480.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194480.sdf