CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198066_s0 (2540975)

Formula C₂₁H₁₈ClF₄N₃O₄S

MW 519.9

InChIKey XEMKXTDDWVUJQX-XRJCTRHONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 3.95

logP 6.1392

PSA 124.53

MR 114.223

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -265.45175

PM7_Total_Energy_ev -6867.2439

PM7_Electronic_Energy_ev -55278.2835

PM7_Dipole_Debye 8.95626

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.365

PM7_LUMO_Energy_ev -1.613

PM7_COSMO_Area_square_ang 439.81

PM7_COSMO_Volue_cubic_ang 544.56

PM7_Electron_Affinity_ev 1.613

PM7_Ionization_Energy_ev 10.365

PM7_Energy_Gap_ev 8.752

PM7_Global_Hardness_ev 4.376

PM7_Global_Softness_ev 0.22851919561243145

PM7_Chemical_Potential_ev -5.989

PM7_Electronigativity_ev 5.989

PM7_Back_Donation_Energy_ev -1.094

PM7_Electrophilicity_ev 4.09827707952468

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

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

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

InChI 1/C21H18ClF4N3O4S/c22-14-3-5-15(6-4-14)34(31,32)18(16(19(27)30)7-8-21(24,25)26)10-12-1-2-13(9-17(12)23)20-28-11-33-29-20/h1-6,9,11,16,18H,7-8,10H2,(H2,27,30)/f/h27H2

InChI_3D 1S/C21H18ClF4N3O4S/c22-14-3-5-15(6-4-14)34(31,32)18(16(19(27)30)7-8-21(24,25)26)10-12-1-2-13(9-17(12)23)20-28-11-33-29-20/h1-6,9,11,16,18H,7-8,10H2,(H2,27,30)/t16-,18+/m1/s1

AuxInfo 1/1/N:2,1,5,6,3,4,17,18,7,16,8,10,9,13,12,19,11,20,15,14,21,34,29,30,31,32,24,22,23,25,26,27,28,33/E:(3,4)(5,6)(24,25,26)(31,32)/F:m/E:m/CRV:34.6/rA:52cCCCCCCCCCCCCCCCCCCCCCNNNOOOOFFFFSClHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;s1d7;s2;s7d10;s3d4;s5d6;s9;;s10;;s17;s15s17;s16s19;s18;d8s14;d14;s15;d15;;;s8s23;s11;s21;s21;s21;s12s20d26d27;s13;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s20;s24;s24;/rC:.1803,-1.7234,0;.7636,-2.5357,0;.3953,-4.8099,0;1.4073,-6.2192,0;-.4212,-5.3961,0;.5907,-6.8055,0;1.5868,-.7073,0;-1.308,.9518,0;.5868,-.8097,0;1.7635,-2.4333,0;2.1802,-1.5186,0;1.3054,-5.2244,0;-.3276,-6.3969,0;;4.3256,-4.2869,0;2.3468,-3.2456,0;4.0965,-5.6825,0;4.6797,-6.4948,0;3.5133,-4.8702,0;2.93,-4.0579,0;5.263,-7.3071,0;-1.0015,0,0;.3118,.9518,0;5.2368,-4.6988,0;4.2266,-3.2919,0;2.701,-5.4534,0;1.5345,-3.8288,0;-.5007,1.5426,0;3.175,-1.4167,0;6.0753,-6.7238,0;4.4507,-7.8903,0;5.8462,-8.1194,0;2.1177,-4.6411,0;-1.1399,-6.9801,0;-.3171,-1.7743,0;.5583,-2.9916,0;.3466,-4.3122,0;1.8632,-6.4245,0;-.8762,-5.1889,0;.6417,-7.3029,0;1.79,-.2505,0;-1.7836,1.1061,0;1.9406,-3.5372,0;2.7529,-2.954,0;3.6904,-5.9741,0;4.5027,-5.3909,0;5.0859,-6.2032,0;4.2736,-6.7864,0;3.1071,-5.1618,0;3.3362,-3.7663,0;5.2863,-5.1963,0;5.643,-4.4072,0;

Duplicates CHEMBL5198066_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198066_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198066_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198066_s0.sdf

Formula	C₂₁H₁₈ClF₄N₃O₄S
MW	519.9
InChIKey	XEMKXTDDWVUJQX-XRJCTRHONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	3.95
logP	6.1392
PSA	124.53
MR	114.223
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-265.45175
PM7_Total_Energy_ev	-6867.2439
PM7_Electronic_Energy_ev	-55278.2835
PM7_Dipole_Debye	8.95626
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.365
PM7_LUMO_Energy_ev	-1.613
PM7_COSMO_Area_square_ang	439.81
PM7_COSMO_Volue_cubic_ang	544.56
PM7_Electron_Affinity_ev	1.613
PM7_Ionization_Energy_ev	10.365
PM7_Energy_Gap_ev	8.752
PM7_Global_Hardness_ev	4.376
PM7_Global_Softness_ev	0.22851919561243145
PM7_Chemical_Potential_ev	-5.989
PM7_Electronigativity_ev	5.989
PM7_Back_Donation_Energy_ev	-1.094
PM7_Electrophilicity_ev	4.09827707952468
OPENEYE_Name	(2~{S})-2-[(1~{S})-1-(4-chlorophenyl)sulfonyl-2-[2-fluoro-4-(1,2,4-oxadiazol-3-yl)phenyl]ethyl]-5,5,5-trifluoro-pentanamide
SMILES	c1cc(c(cc1c2ncon2)F)CC(C(C(=O)N)CCC(F)(F)F)S(=O)(=O)c3ccc(cc3)Cl
Canonical_SMILES	NC(=O)[C@@H]([C@@H](S(=O)(=O)c1ccc(cc1)Cl)Cc1ccc(cc1F)c1nocn1)CCC(F)(F)F
InChI	1/C21H18ClF4N3O4S/c22-14-3-5-15(6-4-14)34(31,32)18(16(19(27)30)7-8-21(24,25)26)10-12-1-2-13(9-17(12)23)20-28-11-33-29-20/h1-6,9,11,16,18H,7-8,10H2,(H2,27,30)/f/h27H2
InChI_3D	1S/C21H18ClF4N3O4S/c22-14-3-5-15(6-4-14)34(31,32)18(16(19(27)30)7-8-21(24,25)26)10-12-1-2-13(9-17(12)23)20-28-11-33-29-20/h1-6,9,11,16,18H,7-8,10H2,(H2,27,30)/t16-,18+/m1/s1
AuxInfo	1/1/N:2,1,5,6,3,4,17,18,7,16,8,10,9,13,12,19,11,20,15,14,21,34,29,30,31,32,24,22,23,25,26,27,28,33/E:(3,4)(5,6)(24,25,26)(31,32)/F:m/E:m/CRV:34.6/rA:52cCCCCCCCCCCCCCCCCCCCCCNNNOOOOFFFFSClHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;s1d7;s2;s7d10;s3d4;s5d6;s9;;s10;;s17;s15s17;s16s19;s18;d8s14;d14;s15;d15;;;s8s23;s11;s21;s21;s21;s12s20d26d27;s13;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s20;s24;s24;/rC:.1803,-1.7234,0;.7636,-2.5357,0;.3953,-4.8099,0;1.4073,-6.2192,0;-.4212,-5.3961,0;.5907,-6.8055,0;1.5868,-.7073,0;-1.308,.9518,0;.5868,-.8097,0;1.7635,-2.4333,0;2.1802,-1.5186,0;1.3054,-5.2244,0;-.3276,-6.3969,0;;4.3256,-4.2869,0;2.3468,-3.2456,0;4.0965,-5.6825,0;4.6797,-6.4948,0;3.5133,-4.8702,0;2.93,-4.0579,0;5.263,-7.3071,0;-1.0015,0,0;.3118,.9518,0;5.2368,-4.6988,0;4.2266,-3.2919,0;2.701,-5.4534,0;1.5345,-3.8288,0;-.5007,1.5426,0;3.175,-1.4167,0;6.0753,-6.7238,0;4.4507,-7.8903,0;5.8462,-8.1194,0;2.1177,-4.6411,0;-1.1399,-6.9801,0;-.3171,-1.7743,0;.5583,-2.9916,0;.3466,-4.3122,0;1.8632,-6.4245,0;-.8762,-5.1889,0;.6417,-7.3029,0;1.79,-.2505,0;-1.7836,1.1061,0;1.9406,-3.5372,0;2.7529,-2.954,0;3.6904,-5.9741,0;4.5027,-5.3909,0;5.0859,-6.2032,0;4.2736,-6.7864,0;3.1071,-5.1618,0;3.3362,-3.7663,0;5.2863,-5.1963,0;5.643,-4.4072,0;
Duplicates	CHEMBL5198066_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198066_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198066_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198066_s0.sdf