CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11893 (9616)

Formula C₂₀H₁₇ClF₄N₄O₄S

MW 520.89

InChIKey XEAOPVUAMONVLA-CKFYMFOVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.08

logP 5.6975

PSA 127.77

MR 112.312

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -254.85154

PM7_Total_Energy_ev -6916.76172

PM7_Electronic_Energy_ev -56732.19309

PM7_Dipole_Debye 9.83781

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.253

PM7_LUMO_Energy_ev -1.638

PM7_COSMO_Area_square_ang 413.17

PM7_COSMO_Volue_cubic_ang 539.33

PM7_Electron_Affinity_ev 1.638

PM7_Ionization_Energy_ev 10.253

PM7_Energy_Gap_ev 8.615

PM7_Global_Hardness_ev 4.3075

PM7_Global_Softness_ev 0.2321532211259431

PM7_Chemical_Potential_ev -5.9455

PM7_Electronigativity_ev 5.9455

PM7_Back_Donation_Energy_ev -1.076875

PM7_Electrophilicity_ev 4.103188653511317

OPENEYE_Name (2~{R})-2-[(4-chlorophenyl)sulfonyl-[[2-fluoro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]amino]-5,5,5-trifluoro-pentanamide

SMILES c1cc(c(cc1c2ncon2)F)CN(C(C(=O)N)CCC(F)(F)F)S(=O)(=O)c3ccc(cc3)Cl

Canonical_SMILES NC(=O)[C@H](N(S(=O)(=O)c1ccc(cc1)Cl)Cc1ccc(cc1F)c1nocn1)CCC(F)(F)F

InChI 1/C20H17ClF4N4O4S/c21-14-3-5-15(6-4-14)34(31,32)29(17(18(26)30)7-8-20(23,24)25)10-13-2-1-12(9-16(13)22)19-27-11-33-28-19/h1-6,9,11,17H,7-8,10H2,(H2,26,30)/f/h26H2

InChI_3D 1S/C20H17ClF4N4O4S/c21-14-3-5-15(6-4-14)34(31,32)29(17(18(26)30)7-8-20(23,24)25)10-13-2-1-12(9-16(13)22)19-27-11-33-28-19/h1-6,9,11,17H,7-8,10H2,(H2,26,30)/t17-/m1/s1

AuxInfo 1/1/N:1,2,5,6,3,4,17,18,7,16,8,9,10,13,12,11,19,15,14,20,34,29,30,31,32,23,21,22,24,25,26,27,28,33/E:(3,4)(5,6)(23,24,25)(31,32)/F:m/E:m/CRV:34.6/rA:51cCCCCCCCCCCCCCCCCCCCCNNNNOOOOFFFFSClHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;s1d7;s2;s7d10;s3d4;s5d6;s9;;s10;;s17;s15s17;s18;d8s14;d14;s15;s16s19;d15;;;s8s22;s11;s20;s20;s20;s12s24d26d27;s13;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s23;s23;/rC:.1803,-1.7234,0;.7636,-2.5357,0;5.5011,-4.674,0;5.3294,-2.9475,0;6.5014,-4.5745,0;6.3297,-2.848,0;1.5868,-.7073,0;-1.308,.9518,0;.5868,-.8097,0;1.7635,-2.4333,0;2.1802,-1.5186,0;4.9202,-3.86,0;6.9207,-3.6611,0;;3.4294,-5.381,0;2.3468,-3.2456,0;1.6069,-4.5573,0;1.1951,-5.4685,0;2.5182,-4.9691,0;.7832,-6.3798,0;-1.0015,0,0;.3118,.9518,0;3.5284,-6.3761,0;2.93,-4.0579,0;4.2417,-4.7977,0;3.8262,-2.9638,0;4.0241,-4.954,0;-.5007,1.5426,0;3.175,-1.4167,0;-.128,-5.9679,0;1.6945,-6.7916,0;.3714,-7.291,0;3.9251,-3.9589,0;7.9158,-3.5621,0;-.3171,-1.7743,0;.5583,-2.9916,0;5.2945,-5.1293,0;5.0372,-2.5418,0;6.7918,-4.9815,0;6.5343,-2.3918,0;1.79,-.2505,0;-1.7836,1.1061,0;1.9406,-3.5372,0;2.7529,-2.954,0;1.8128,-4.1017,0;1.1513,-4.3514,0;1.6507,-5.6745,0;.7394,-5.2626,0;2.3122,-5.4248,0;3.1222,-6.6677,0;3.984,-6.582,0;

Duplicates DB11893

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11893.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11893.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11893.sdf

Formula	C₂₀H₁₇ClF₄N₄O₄S
MW	520.89
InChIKey	XEAOPVUAMONVLA-CKFYMFOVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.08
logP	5.6975
PSA	127.77
MR	112.312
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-254.85154
PM7_Total_Energy_ev	-6916.76172
PM7_Electronic_Energy_ev	-56732.19309
PM7_Dipole_Debye	9.83781
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.253
PM7_LUMO_Energy_ev	-1.638
PM7_COSMO_Area_square_ang	413.17
PM7_COSMO_Volue_cubic_ang	539.33
PM7_Electron_Affinity_ev	1.638
PM7_Ionization_Energy_ev	10.253
PM7_Energy_Gap_ev	8.615
PM7_Global_Hardness_ev	4.3075
PM7_Global_Softness_ev	0.2321532211259431
PM7_Chemical_Potential_ev	-5.9455
PM7_Electronigativity_ev	5.9455
PM7_Back_Donation_Energy_ev	-1.076875
PM7_Electrophilicity_ev	4.103188653511317
OPENEYE_Name	(2~{R})-2-[(4-chlorophenyl)sulfonyl-[[2-fluoro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]amino]-5,5,5-trifluoro-pentanamide
SMILES	c1cc(c(cc1c2ncon2)F)CN(C(C(=O)N)CCC(F)(F)F)S(=O)(=O)c3ccc(cc3)Cl
Canonical_SMILES	NC(=O)[C@H](N(S(=O)(=O)c1ccc(cc1)Cl)Cc1ccc(cc1F)c1nocn1)CCC(F)(F)F
InChI	1/C20H17ClF4N4O4S/c21-14-3-5-15(6-4-14)34(31,32)29(17(18(26)30)7-8-20(23,24)25)10-13-2-1-12(9-16(13)22)19-27-11-33-28-19/h1-6,9,11,17H,7-8,10H2,(H2,26,30)/f/h26H2
InChI_3D	1S/C20H17ClF4N4O4S/c21-14-3-5-15(6-4-14)34(31,32)29(17(18(26)30)7-8-20(23,24)25)10-13-2-1-12(9-16(13)22)19-27-11-33-28-19/h1-6,9,11,17H,7-8,10H2,(H2,26,30)/t17-/m1/s1
AuxInfo	1/1/N:1,2,5,6,3,4,17,18,7,16,8,9,10,13,12,11,19,15,14,20,34,29,30,31,32,23,21,22,24,25,26,27,28,33/E:(3,4)(5,6)(23,24,25)(31,32)/F:m/E:m/CRV:34.6/rA:51cCCCCCCCCCCCCCCCCCCCCNNNNOOOOFFFFSClHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;s1d7;s2;s7d10;s3d4;s5d6;s9;;s10;;s17;s15s17;s18;d8s14;d14;s15;s16s19;d15;;;s8s22;s11;s20;s20;s20;s12s24d26d27;s13;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s23;s23;/rC:.1803,-1.7234,0;.7636,-2.5357,0;5.5011,-4.674,0;5.3294,-2.9475,0;6.5014,-4.5745,0;6.3297,-2.848,0;1.5868,-.7073,0;-1.308,.9518,0;.5868,-.8097,0;1.7635,-2.4333,0;2.1802,-1.5186,0;4.9202,-3.86,0;6.9207,-3.6611,0;;3.4294,-5.381,0;2.3468,-3.2456,0;1.6069,-4.5573,0;1.1951,-5.4685,0;2.5182,-4.9691,0;.7832,-6.3798,0;-1.0015,0,0;.3118,.9518,0;3.5284,-6.3761,0;2.93,-4.0579,0;4.2417,-4.7977,0;3.8262,-2.9638,0;4.0241,-4.954,0;-.5007,1.5426,0;3.175,-1.4167,0;-.128,-5.9679,0;1.6945,-6.7916,0;.3714,-7.291,0;3.9251,-3.9589,0;7.9158,-3.5621,0;-.3171,-1.7743,0;.5583,-2.9916,0;5.2945,-5.1293,0;5.0372,-2.5418,0;6.7918,-4.9815,0;6.5343,-2.3918,0;1.79,-.2505,0;-1.7836,1.1061,0;1.9406,-3.5372,0;2.7529,-2.954,0;1.8128,-4.1017,0;1.1513,-4.3514,0;1.6507,-5.6745,0;.7394,-5.2626,0;2.3122,-5.4248,0;3.1222,-6.6677,0;3.984,-6.582,0;
Duplicates	DB11893
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11893.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11893.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11893.sdf