CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186876_p0 (2528756)

Formula C₂₅H₂₆FN₃O₄S

MW 483.56

InChIKey LRIJQEIQGPIAGH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.16

logP 4.6227

PSA 87.33

MR 135.423

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.75551

PM7_Total_Energy_ev -5802.71766

PM7_Electronic_Energy_ev -51053.09969

PM7_Dipole_Debye 6.25659

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.192

PM7_LUMO_Energy_ev -0.731

PM7_COSMO_Area_square_ang 446.24

PM7_COSMO_Volue_cubic_ang 564.78

PM7_Electron_Affinity_ev 0.731

PM7_Ionization_Energy_ev 9.192

PM7_Energy_Gap_ev 8.461

PM7_Global_Hardness_ev 4.2305

PM7_Global_Softness_ev 0.23637867864318637

PM7_Chemical_Potential_ev -4.9615

PM7_Electronigativity_ev 4.9615

PM7_Back_Donation_Energy_ev -1.057625

PM7_Electrophilicity_ev 2.909405773549226

OPENEYE_Name ~{N}-[4-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]phenyl]-4-methoxy-benzenesulfonamide

SMILES c1cc(cc(c1)F)C(=O)N2CCN(CC2)Cc3ccc(cc3)NS(=O)(=O)c4ccc(cc4)OC

Canonical_SMILES COc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)CN1CCN(CC1)C(=O)c1cccc(c1)F

InChI 1/C25H26FN3O4S/c1-33-23-9-11-24(12-10-23)34(31,32)27-22-7-5-19(6-8-22)18-28-13-15-29(16-14-28)25(30)20-3-2-4-21(26)17-20/h2-12,17,27H,13-16,18H2,1H3

InChI_3D 1S/C25H26FN3O4S/c1-33-23-9-11-24(12-10-23)34(31,32)27-22-7-5-19(6-8-22)18-28-13-15-29(16-14-28)25(30)20-3-2-4-21(26)17-20/h2-12,17,27H,13-16,18H2,1H3

AuxInfo 1/0/N:24,1,2,9,3,4,5,6,7,8,10,11,22,23,20,21,12,25,14,13,17,15,16,18,19,33,28,27,26,29,30,31,32,34/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(31,32)/CRV:34.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;s1;d7;s8;;s2d12;s3d4;s5d6;s7d8;d9s12;s10d11;s13;;;s20;s21;;s14;s19s20s21;s22s23s25;s15;d19;;;s16s24;s17;s18s28d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s28;/rC:-1.5135,-3.8764,0;-.6496,-3.3726,0;-.0001,4.0101,0;1.7349,4.0101,0;-.0001,5.0153,0;1.7349,5.0153,0;-1.7411,9.7807,0;-2.6086,8.2782,0;-2.3847,-3.3751,0;-.8706,9.2781,0;-1.7381,7.7756,0;-1.5194,-1.8713,0;-.6481,-2.3726,0;.8674,3.5126,0;.8674,5.523,0;-2.6057,9.2782,0;-2.3921,-2.37,0;-.8646,8.273,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-4.3378,9.2782,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;.8674,7.273,0;1.7334,-1.9976,0;.5014,8.639,0;-.4986,6.907,0;-3.4717,9.7782,0;-3.2589,-1.8712,0;.0014,7.773,0;-1.512,-4.3764,0;-.2162,-3.622,0;-.4327,3.7595,0;2.1676,3.7595,0;-.4338,5.264,0;2.1686,5.264,0;-1.7418,10.2807,0;-3.042,8.0288,0;-2.8166,-3.627,0;-.4383,9.5294,0;-1.7396,7.2756,0;-1.5187,-1.3713,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-4.0878,8.8452,0;-4.5878,9.7112,0;-4.7708,9.0282,0;1.3674,2.5126,0;.3674,2.5126,0;1.3004,7.523,0;

Duplicates CHEMBL5186876_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186876_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186876_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186876_p0.sdf

Formula	C₂₅H₂₆FN₃O₄S
MW	483.56
InChIKey	LRIJQEIQGPIAGH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.16
logP	4.6227
PSA	87.33
MR	135.423
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.75551
PM7_Total_Energy_ev	-5802.71766
PM7_Electronic_Energy_ev	-51053.09969
PM7_Dipole_Debye	6.25659
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.192
PM7_LUMO_Energy_ev	-0.731
PM7_COSMO_Area_square_ang	446.24
PM7_COSMO_Volue_cubic_ang	564.78
PM7_Electron_Affinity_ev	0.731
PM7_Ionization_Energy_ev	9.192
PM7_Energy_Gap_ev	8.461
PM7_Global_Hardness_ev	4.2305
PM7_Global_Softness_ev	0.23637867864318637
PM7_Chemical_Potential_ev	-4.9615
PM7_Electronigativity_ev	4.9615
PM7_Back_Donation_Energy_ev	-1.057625
PM7_Electrophilicity_ev	2.909405773549226
OPENEYE_Name	~{N}-[4-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]phenyl]-4-methoxy-benzenesulfonamide
SMILES	c1cc(cc(c1)F)C(=O)N2CCN(CC2)Cc3ccc(cc3)NS(=O)(=O)c4ccc(cc4)OC
Canonical_SMILES	COc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)CN1CCN(CC1)C(=O)c1cccc(c1)F
InChI	1/C25H26FN3O4S/c1-33-23-9-11-24(12-10-23)34(31,32)27-22-7-5-19(6-8-22)18-28-13-15-29(16-14-28)25(30)20-3-2-4-21(26)17-20/h2-12,17,27H,13-16,18H2,1H3
InChI_3D	1S/C25H26FN3O4S/c1-33-23-9-11-24(12-10-23)34(31,32)27-22-7-5-19(6-8-22)18-28-13-15-29(16-14-28)25(30)20-3-2-4-21(26)17-20/h2-12,17,27H,13-16,18H2,1H3
AuxInfo	1/0/N:24,1,2,9,3,4,5,6,7,8,10,11,22,23,20,21,12,25,14,13,17,15,16,18,19,33,28,27,26,29,30,31,32,34/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(31,32)/CRV:34.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;s1;d7;s8;;s2d12;s3d4;s5d6;s7d8;d9s12;s10d11;s13;;;s20;s21;;s14;s19s20s21;s22s23s25;s15;d19;;;s16s24;s17;s18s28d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s28;/rC:-1.5135,-3.8764,0;-.6496,-3.3726,0;-.0001,4.0101,0;1.7349,4.0101,0;-.0001,5.0153,0;1.7349,5.0153,0;-1.7411,9.7807,0;-2.6086,8.2782,0;-2.3847,-3.3751,0;-.8706,9.2781,0;-1.7381,7.7756,0;-1.5194,-1.8713,0;-.6481,-2.3726,0;.8674,3.5126,0;.8674,5.523,0;-2.6057,9.2782,0;-2.3921,-2.37,0;-.8646,8.273,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-4.3378,9.2782,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;.8674,7.273,0;1.7334,-1.9976,0;.5014,8.639,0;-.4986,6.907,0;-3.4717,9.7782,0;-3.2589,-1.8712,0;.0014,7.773,0;-1.512,-4.3764,0;-.2162,-3.622,0;-.4327,3.7595,0;2.1676,3.7595,0;-.4338,5.264,0;2.1686,5.264,0;-1.7418,10.2807,0;-3.042,8.0288,0;-2.8166,-3.627,0;-.4383,9.5294,0;-1.7396,7.2756,0;-1.5187,-1.3713,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-4.0878,8.8452,0;-4.5878,9.7112,0;-4.7708,9.0282,0;1.3674,2.5126,0;.3674,2.5126,0;1.3004,7.523,0;
Duplicates	CHEMBL5186876_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186876_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186876_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186876_p0.sdf