CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194175 (2536759)

Formula C₁₇H₁₉F₂N₃O₄S₂

MW 431.47

InChIKey RCGQDMFXDSWHSZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.67

logP 3.9533

PSA 107.34

MR 102.76

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.39539

PM7_Total_Energy_ev -5368.29969

PM7_Electronic_Energy_ev -39510.2791

PM7_Dipole_Debye 7.61976

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.588

PM7_LUMO_Energy_ev -1.184

PM7_COSMO_Area_square_ang 395.38

PM7_COSMO_Volue_cubic_ang 454.21

PM7_Electron_Affinity_ev 1.184

PM7_Ionization_Energy_ev 8.588

PM7_Energy_Gap_ev 7.404

PM7_Global_Hardness_ev 3.702

PM7_Global_Softness_ev 0.2701242571582928

PM7_Chemical_Potential_ev -4.886

PM7_Electronigativity_ev 4.886

PM7_Back_Donation_Energy_ev -0.9255

PM7_Electrophilicity_ev 3.224337655321448

OPENEYE_Name 1-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl]-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine

SMILES c1cc(cc2c1OC(O2)(F)F)S(=O)(=O)N3CCC(CC3)CSc4nccn4C

Canonical_SMILES Cn1ccnc1SCC1CCN(CC1)S(=O)(=O)c1ccc2c(c1)OC(O2)(F)F

InChI 1/C17H19F2N3O4S2/c1-21-9-6-20-16(21)27-11-12-4-7-22(8-5-12)28(23,24)13-2-3-14-15(10-13)26-17(18,19)25-14/h2-3,6,9-10,12H,4-5,7-8,11H2,1H3

InChI_3D 1S/C17H19F2N3O4S2/c1-21-9-6-20-16(21)27-11-12-4-7-22(8-5-12)28(23,24)13-2-3-14-15(10-13)26-17(18,19)25-14/h2-3,6,9-10,12H,4-5,7-8,11H2,1H3

AuxInfo 1/0/N:16,2,1,10,11,4,12,13,5,3,17,14,8,6,7,9,15,25,26,18,19,20,21,22,23,24,27,28/E:(4,5)(7,8)(18,19)(23,24)/CRV:28.6/rA:47nCCCCCCCCCCCCCCCCCNNNOOOOFFSSHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;s1;s3d6;s2d3;;;;s10;s11;s10s11;;;s14;s4d9;s5s9s16;s12s13;;;s6s15;s7s15;s15;s15;s9s17;s8s20d21d22;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s16;s16;s17;s17;/rC:-.8748,5.5202,0;-.8703,4.5145,0;.8659,4.5119,0;.3019,-4.5745,0;1.2867,-4.4005,0;-.0002,6.0167,0;.8712,5.512,0;0,4.0104,0;.5296,-2.9687,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.2123,7.1054,0;2.3163,-2.9447,0;1.1236,-1.3417,0;-.1662,-3.6892,0;1.4316,-3.4107,0;0,2.0104,0;1,3.0104,0;-1,3.0104,0;.2107,7.0014,0;1.6207,6.1847,0;1.0057,8.0838,0;2.1638,7.4131,0;.3569,-1.9837,0;0,3.0104,0;-1.3074,5.7708,0;-1.303,4.2639,0;1.2984,4.2611,0;.0823,-5.0236,0;1.6454,-4.7487,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;2.5493,-3.387,0;2.0832,-2.5023,0;2.7587,-2.7116,0;1.5069,-1.0206,0;1.4446,-1.725,0;

Duplicates CHEMBL5194175

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194175.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194175.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194175.sdf

Formula	C₁₇H₁₉F₂N₃O₄S₂
MW	431.47
InChIKey	RCGQDMFXDSWHSZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.67
logP	3.9533
PSA	107.34
MR	102.76
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.39539
PM7_Total_Energy_ev	-5368.29969
PM7_Electronic_Energy_ev	-39510.2791
PM7_Dipole_Debye	7.61976
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.588
PM7_LUMO_Energy_ev	-1.184
PM7_COSMO_Area_square_ang	395.38
PM7_COSMO_Volue_cubic_ang	454.21
PM7_Electron_Affinity_ev	1.184
PM7_Ionization_Energy_ev	8.588
PM7_Energy_Gap_ev	7.404
PM7_Global_Hardness_ev	3.702
PM7_Global_Softness_ev	0.2701242571582928
PM7_Chemical_Potential_ev	-4.886
PM7_Electronigativity_ev	4.886
PM7_Back_Donation_Energy_ev	-0.9255
PM7_Electrophilicity_ev	3.224337655321448
OPENEYE_Name	1-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonyl]-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine
SMILES	c1cc(cc2c1OC(O2)(F)F)S(=O)(=O)N3CCC(CC3)CSc4nccn4C
Canonical_SMILES	Cn1ccnc1SCC1CCN(CC1)S(=O)(=O)c1ccc2c(c1)OC(O2)(F)F
InChI	1/C17H19F2N3O4S2/c1-21-9-6-20-16(21)27-11-12-4-7-22(8-5-12)28(23,24)13-2-3-14-15(10-13)26-17(18,19)25-14/h2-3,6,9-10,12H,4-5,7-8,11H2,1H3
InChI_3D	1S/C17H19F2N3O4S2/c1-21-9-6-20-16(21)27-11-12-4-7-22(8-5-12)28(23,24)13-2-3-14-15(10-13)26-17(18,19)25-14/h2-3,6,9-10,12H,4-5,7-8,11H2,1H3
AuxInfo	1/0/N:16,2,1,10,11,4,12,13,5,3,17,14,8,6,7,9,15,25,26,18,19,20,21,22,23,24,27,28/E:(4,5)(7,8)(18,19)(23,24)/CRV:28.6/rA:47nCCCCCCCCCCCCCCCCCNNNOOOOFFSSHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;s1;s3d6;s2d3;;;;s10;s11;s10s11;;;s14;s4d9;s5s9s16;s12s13;;;s6s15;s7s15;s15;s15;s9s17;s8s20d21d22;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s16;s16;s17;s17;/rC:-.8748,5.5202,0;-.8703,4.5145,0;.8659,4.5119,0;.3019,-4.5745,0;1.2867,-4.4005,0;-.0002,6.0167,0;.8712,5.512,0;0,4.0104,0;.5296,-2.9687,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.2123,7.1054,0;2.3163,-2.9447,0;1.1236,-1.3417,0;-.1662,-3.6892,0;1.4316,-3.4107,0;0,2.0104,0;1,3.0104,0;-1,3.0104,0;.2107,7.0014,0;1.6207,6.1847,0;1.0057,8.0838,0;2.1638,7.4131,0;.3569,-1.9837,0;0,3.0104,0;-1.3074,5.7708,0;-1.303,4.2639,0;1.2984,4.2611,0;.0823,-5.0236,0;1.6454,-4.7487,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;2.5493,-3.387,0;2.0832,-2.5023,0;2.7587,-2.7116,0;1.5069,-1.0206,0;1.4446,-1.725,0;
Duplicates	CHEMBL5194175
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194175.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194175.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194175.sdf