CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197874 (2540781)

Formula C₂₅H₂₁ClF₃N₅O₆S

MW 611.98

InChIKey MKVPVLKPHPIKOM-UHBIVWOUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 4.85

logP 7.249

PSA 144.27

MR 142.486

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -236.85816

PM7_Total_Energy_ev -7894.87041

PM7_Electronic_Energy_ev -69803.54809

PM7_Dipole_Debye 9.7702

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.318

PM7_LUMO_Energy_ev -1.251

PM7_COSMO_Area_square_ang 528.79

PM7_COSMO_Volue_cubic_ang 651.5

PM7_Electron_Affinity_ev 1.251

PM7_Ionization_Energy_ev 9.318

PM7_Energy_Gap_ev 8.067

PM7_Global_Hardness_ev 4.0335

PM7_Global_Softness_ev 0.24792363951902813

PM7_Chemical_Potential_ev -5.2845

PM7_Electronigativity_ev 5.2845

PM7_Back_Donation_Energy_ev -1.008375

PM7_Electrophilicity_ev 3.461750371885459

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

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

Canonical_SMILES COc1cc(cc(c1)C(F)(F)F)c1cc(OC)c(cc1Cl)N(c1ccc(cn1)S(=O)(=O)Nc1ccon1)C(=O)NC

InChI 1/C25H21ClF3N5O6S/c1-30-24(35)34(23-5-4-17(13-31-23)41(36,37)33-22-6-7-40-32-22)20-12-19(26)18(11-21(20)39-3)14-8-15(25(27,28)29)10-16(9-14)38-2/h4-13H,1-3H3,(H,30,35)(H,32,33)/f/h30,33H

InChI_3D 1S/C25H21ClF3N5O6S/c1-30-24(35)34(23-5-4-17(13-31-23)41(36,37)33-22-6-7-40-32-22)20-12-19(26)18(11-21(20)39-3)14-8-15(25(27,28)29)10-16(9-14)38-2/h4-13H,1-3H3,(H,30,35)(H,32,33)

AuxInfo 1/1/N:22,23,24,1,2,3,10,4,5,7,6,8,9,11,13,15,17,12,18,14,16,20,19,21,25,41,37,38,39,29,26,27,28,30,31,32,33,35,36,34,40/E:(27,28,29)(36,37)/F:m/E:m/CRV:41.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOFFFSClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;;d3;d4s5;d6s11;s4d7;s8;d5s7;s6d14;s1d9;d8s12;s2;s3;;;;;s13;s9d19;d20;s20;s21s22;s14s19s21;d21;;;s10s27;s15s23;s16s24;s25;s25;s25;s17s28d32d33;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s22;s23;s23;s23;s24;s24;s24;s28;s29;/rC:;-.8675,.4975,0;3.4067,-2.0939,0;-.8787,7.2553,0;-2.6138,7.2604,0;-.8749,5.254,0;-1.742,8.7604,0;-2.6114,4.2514,0;.8675,1.5027,0;3.095,-3.044,0;-1.7447,6.7553,0;-1.7462,5.7553,0;-.8729,8.2553,0;-1.7402,3.7501,0;-2.6168,8.2655,0;-.8763,4.254,0;.8675,.4975,0;-2.6189,5.2565,0;-.8675,1.5027,0;2.5966,-1.505,0;-2.5995,1.4976,0;-4.3316,1.4925,0;-3.4785,9.7681,0;.8557,4.2566,0;-.0047,8.7515,0;0,2.0104,0;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;-3.4814,8.7681,0;-.0095,3.7553,0;-.5009,9.6197,0;.4915,7.8833,0;.8635,9.2478,0;1.7328,-.0038,0;-3.4857,5.7552,0;0,-.5,0;-1.3001,.2469,0;3.8825,-1.9401,0;-.4464,7.004,0;-3.0468,7.0104,0;-.4419,5.504,0;-1.739,9.2604,0;-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;-2.9785,9.7666,0;-3.477,10.2681,0;-3.9785,9.7695,0;.6051,4.6892,0;1.1064,3.8239,0;1.2884,4.5072,0;3.0315,-.2556,0;-3.4685,2.495,0;

Duplicates CHEMBL5197874

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197874.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197874.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197874.sdf

Formula	C₂₅H₂₁ClF₃N₅O₆S
MW	611.98
InChIKey	MKVPVLKPHPIKOM-UHBIVWOUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	4.85
logP	7.249
PSA	144.27
MR	142.486
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-236.85816
PM7_Total_Energy_ev	-7894.87041
PM7_Electronic_Energy_ev	-69803.54809
PM7_Dipole_Debye	9.7702
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.318
PM7_LUMO_Energy_ev	-1.251
PM7_COSMO_Area_square_ang	528.79
PM7_COSMO_Volue_cubic_ang	651.5
PM7_Electron_Affinity_ev	1.251
PM7_Ionization_Energy_ev	9.318
PM7_Energy_Gap_ev	8.067
PM7_Global_Hardness_ev	4.0335
PM7_Global_Softness_ev	0.24792363951902813
PM7_Chemical_Potential_ev	-5.2845
PM7_Electronigativity_ev	5.2845
PM7_Back_Donation_Energy_ev	-1.008375
PM7_Electrophilicity_ev	3.461750371885459
OPENEYE_Name	1-[5-chloro-2-methoxy-4-[3-methoxy-5-(trifluoromethyl)phenyl]phenyl]-1-[5-(isoxazol-3-ylsulfamoyl)-2-pyridyl]-3-methyl-urea
SMILES	c1cc(ncc1S(=O)(=O)Nc2ccon2)N(c3cc(c(cc3OC)c4cc(cc(c4)OC)C(F)(F)F)Cl)C(=O)NC
Canonical_SMILES	COc1cc(cc(c1)C(F)(F)F)c1cc(OC)c(cc1Cl)N(c1ccc(cn1)S(=O)(=O)Nc1ccon1)C(=O)NC
InChI	1/C25H21ClF3N5O6S/c1-30-24(35)34(23-5-4-17(13-31-23)41(36,37)33-22-6-7-40-32-22)20-12-19(26)18(11-21(20)39-3)14-8-15(25(27,28)29)10-16(9-14)38-2/h4-13H,1-3H3,(H,30,35)(H,32,33)/f/h30,33H
InChI_3D	1S/C25H21ClF3N5O6S/c1-30-24(35)34(23-5-4-17(13-31-23)41(36,37)33-22-6-7-40-32-22)20-12-19(26)18(11-21(20)39-3)14-8-15(25(27,28)29)10-16(9-14)38-2/h4-13H,1-3H3,(H,30,35)(H,32,33)
AuxInfo	1/1/N:22,23,24,1,2,3,10,4,5,7,6,8,9,11,13,15,17,12,18,14,16,20,19,21,25,41,37,38,39,29,26,27,28,30,31,32,33,35,36,34,40/E:(27,28,29)(36,37)/F:m/E:m/CRV:41.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOFFFSClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;;d3;d4s5;d6s11;s4d7;s8;d5s7;s6d14;s1d9;d8s12;s2;s3;;;;;s13;s9d19;d20;s20;s21s22;s14s19s21;d21;;;s10s27;s15s23;s16s24;s25;s25;s25;s17s28d32d33;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s22;s23;s23;s23;s24;s24;s24;s28;s29;/rC:;-.8675,.4975,0;3.4067,-2.0939,0;-.8787,7.2553,0;-2.6138,7.2604,0;-.8749,5.254,0;-1.742,8.7604,0;-2.6114,4.2514,0;.8675,1.5027,0;3.095,-3.044,0;-1.7447,6.7553,0;-1.7462,5.7553,0;-.8729,8.2553,0;-1.7402,3.7501,0;-2.6168,8.2655,0;-.8763,4.254,0;.8675,.4975,0;-2.6189,5.2565,0;-.8675,1.5027,0;2.5966,-1.505,0;-2.5995,1.4976,0;-4.3316,1.4925,0;-3.4785,9.7681,0;.8557,4.2566,0;-.0047,8.7515,0;0,2.0104,0;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;-3.4814,8.7681,0;-.0095,3.7553,0;-.5009,9.6197,0;.4915,7.8833,0;.8635,9.2478,0;1.7328,-.0038,0;-3.4857,5.7552,0;0,-.5,0;-1.3001,.2469,0;3.8825,-1.9401,0;-.4464,7.004,0;-3.0468,7.0104,0;-.4419,5.504,0;-1.739,9.2604,0;-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;-2.9785,9.7666,0;-3.477,10.2681,0;-3.9785,9.7695,0;.6051,4.6892,0;1.1064,3.8239,0;1.2884,4.5072,0;3.0315,-.2556,0;-3.4685,2.495,0;
Duplicates	CHEMBL5197874
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197874.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197874.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197874.sdf