CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196051_p0 (2538809)

Formula C₂₄H₂₈F₃N₃O₅S

MW 527.56

InChIKey BZEPMJKQJUMBSG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 1.73

logP 3.8732

PSA 107.56

MR 134.069

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -285.77814

PM7_Total_Energy_ev -6934.04905

PM7_Electronic_Energy_ev -62302.92597

PM7_Dipole_Debye 3.71841

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.217

PM7_LUMO_Energy_ev -0.594

PM7_COSMO_Area_square_ang 443.87

PM7_COSMO_Volue_cubic_ang 606.82

PM7_Electron_Affinity_ev 0.594

PM7_Ionization_Energy_ev 9.217

PM7_Energy_Gap_ev 8.623

PM7_Global_Hardness_ev 4.3115

PM7_Global_Softness_ev 0.23193784065870346

PM7_Chemical_Potential_ev -4.9055

PM7_Electronigativity_ev 4.9055

PM7_Back_Donation_Energy_ev -1.077875

PM7_Electrophilicity_ev 2.790668009973327

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

SMILES c1cc(ccc1CN2CCN(CC2)C(=O)C3CC(C3)(C(F)(F)F)O)NS(=O)(=O)c4ccc(cc4)OC

Canonical_SMILES COc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)CN1CCN(CC1)C(=O)[C@@H]1C[C@@](C1)(O)C(F)(F)F

InChI 1/C24H28F3N3O5S/c1-35-20-6-8-21(9-7-20)36(33,34)28-19-4-2-17(3-5-19)16-29-10-12-30(13-11-29)22(31)18-14-23(32,15-18)24(25,26)27/h2-9,18,28,32H,10-16H2,1H3

InChI_3D 1S/C24H28F3N3O5S/c1-35-20-6-8-21(9-7-20)36(33,34)28-19-4-2-17(3-5-19)16-29-10-12-30(13-11-29)22(31)18-14-23(32,15-18)24(25,26)27/h2-9,18,28,32H,10-16H2,1H3/t18-,23+

AuxInfo 1/0/N:22,1,2,3,4,5,6,7,8,18,19,16,17,14,15,23,9,20,10,11,12,13,21,24,33,34,35,27,26,25,28,31,29,30,32,36/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(25,26,27)(33,34)/CRV:36.6/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;;;;;;s16;s17;s13s14s15;s14s15;;s9;s21;s13s16s17;s18s19s23;s10;d13;;;s21;s11s22;s24;s24;s24;s12s27d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;s22;s22;s23;s23;s27;s31;/rC:-.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;-.8706,9.2781,0;-1.7381,7.7756,0;.8674,3.5126,0;.8674,5.523,0;-2.6057,9.2782,0;-.8646,8.273,0;.8674,-1.4976,0;2.5994,-2.4976,0;1.2334,-2.8636,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.7334,-1.9976,0;2.0994,-3.3636,0;-4.3378,9.2782,0;.8674,2.5126,0;3.615,-4.2386,0;.8674,-.4976,0;.8674,1.5126,0;.8674,7.273,0;.0014,-1.9976,0;.5014,8.639,0;-.4986,6.907,0;1.2244,-4.8792,0;-3.4717,9.7782,0;4.115,-3.3726,0;3.115,-5.1047,0;4.481,-4.7386,0;.0014,7.773,0;-.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;-.4383,9.5294,0;-1.7396,7.2756,0;2.8494,-2.0646,0;3.0325,-2.7476,0;.9834,-3.2966,0;.8004,-2.6136,0;-.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;1.9834,-1.5646,0;-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;.7244,-4.8792,0;

Duplicates CHEMBL5196051_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196051_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196051_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196051_p0.sdf

Formula	C₂₄H₂₈F₃N₃O₅S
MW	527.56
InChIKey	BZEPMJKQJUMBSG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	1.73
logP	3.8732
PSA	107.56
MR	134.069
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-285.77814
PM7_Total_Energy_ev	-6934.04905
PM7_Electronic_Energy_ev	-62302.92597
PM7_Dipole_Debye	3.71841
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.217
PM7_LUMO_Energy_ev	-0.594
PM7_COSMO_Area_square_ang	443.87
PM7_COSMO_Volue_cubic_ang	606.82
PM7_Electron_Affinity_ev	0.594
PM7_Ionization_Energy_ev	9.217
PM7_Energy_Gap_ev	8.623
PM7_Global_Hardness_ev	4.3115
PM7_Global_Softness_ev	0.23193784065870346
PM7_Chemical_Potential_ev	-4.9055
PM7_Electronigativity_ev	4.9055
PM7_Back_Donation_Energy_ev	-1.077875
PM7_Electrophilicity_ev	2.790668009973327
OPENEYE_Name	~{N}-[4-[[4-[3-hydroxy-3-(trifluoromethyl)cyclobutanecarbonyl]piperazin-1-yl]methyl]phenyl]-4-methoxy-benzenesulfonamide
SMILES	c1cc(ccc1CN2CCN(CC2)C(=O)C3CC(C3)(C(F)(F)F)O)NS(=O)(=O)c4ccc(cc4)OC
Canonical_SMILES	COc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)CN1CCN(CC1)C(=O)[C@@H]1C[C@@](C1)(O)C(F)(F)F
InChI	1/C24H28F3N3O5S/c1-35-20-6-8-21(9-7-20)36(33,34)28-19-4-2-17(3-5-19)16-29-10-12-30(13-11-29)22(31)18-14-23(32,15-18)24(25,26)27/h2-9,18,28,32H,10-16H2,1H3
InChI_3D	1S/C24H28F3N3O5S/c1-35-20-6-8-21(9-7-20)36(33,34)28-19-4-2-17(3-5-19)16-29-10-12-30(13-11-29)22(31)18-14-23(32,15-18)24(25,26)27/h2-9,18,28,32H,10-16H2,1H3/t18-,23+
AuxInfo	1/0/N:22,1,2,3,4,5,6,7,8,18,19,16,17,14,15,23,9,20,10,11,12,13,21,24,33,34,35,27,26,25,28,31,29,30,32,36/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(25,26,27)(33,34)/CRV:36.6/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;;;;;;s16;s17;s13s14s15;s14s15;;s9;s21;s13s16s17;s18s19s23;s10;d13;;;s21;s11s22;s24;s24;s24;s12s27d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;s22;s22;s23;s23;s27;s31;/rC:-.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;-.8706,9.2781,0;-1.7381,7.7756,0;.8674,3.5126,0;.8674,5.523,0;-2.6057,9.2782,0;-.8646,8.273,0;.8674,-1.4976,0;2.5994,-2.4976,0;1.2334,-2.8636,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.7334,-1.9976,0;2.0994,-3.3636,0;-4.3378,9.2782,0;.8674,2.5126,0;3.615,-4.2386,0;.8674,-.4976,0;.8674,1.5126,0;.8674,7.273,0;.0014,-1.9976,0;.5014,8.639,0;-.4986,6.907,0;1.2244,-4.8792,0;-3.4717,9.7782,0;4.115,-3.3726,0;3.115,-5.1047,0;4.481,-4.7386,0;.0014,7.773,0;-.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;-.4383,9.5294,0;-1.7396,7.2756,0;2.8494,-2.0646,0;3.0325,-2.7476,0;.9834,-3.2966,0;.8004,-2.6136,0;-.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;1.9834,-1.5646,0;-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;.7244,-4.8792,0;
Duplicates	CHEMBL5196051_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196051_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196051_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196051_p0.sdf