CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105999 (6279)

Formula C₂₁H₁₇F₅N₂O₂S₂

MW 488.5

InChIKey YWQADNDOSHAXBY-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.21

logP 7.626

PSA 95.68

MR 114.93

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -230.88995

PM7_Total_Energy_ev -6452.86613

PM7_Electronic_Energy_ev -49226.44149

PM7_Dipole_Debye 8.29326

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.648

PM7_LUMO_Energy_ev -1.6

PM7_COSMO_Area_square_ang 415.51

PM7_COSMO_Volue_cubic_ang 527.08

PM7_Electron_Affinity_ev 1.6

PM7_Ionization_Energy_ev 9.648

PM7_Energy_Gap_ev 8.048

PM7_Global_Hardness_ev 4.024

PM7_Global_Softness_ev 0.2485089463220676

PM7_Chemical_Potential_ev -5.624

PM7_Electronigativity_ev 5.624

PM7_Back_Donation_Energy_ev -1.006

PM7_Electrophilicity_ev 3.9300914512922467

OPENEYE_Name (~{E})-2-(3,4-difluorophenyl)-~{N}-[5-propyl-4-[4-(trifluoromethyl)phenyl]thiazol-2-yl]ethenesulfonamide

SMILES c1cc(ccc1c2c(sc(n2)NS(=O)(=O)C=Cc3ccc(c(c3)F)F)CCC)C(F)(F)F

Canonical_SMILES CCCc1sc(nc1c1ccc(cc1)C(F)(F)F)NS(=O)(=O)/C=C/c1ccc(c(c1)F)F

InChI 1/C21H17F5N2O2S2/c1-2-3-18-19(14-5-7-15(8-6-14)21(24,25)26)27-20(31-18)28-32(29,30)11-10-13-4-9-16(22)17(23)12-13/h4-12H,2-3H2,1H3,(H,27,28)/f/h28H

InChI_3D 1S/C21H17F5N2O2S2/c1-2-3-18-19(14-5-7-15(8-6-14)21(24,25)26)27-20(31-18)28-32(29,30)11-10-13-4-9-16(22)17(23)12-13/h4-12H,2-3H2,1H3,(H,27,28)/b11-10+

AuxInfo 1/1/N:18,20,19,3,1,2,4,5,6,16,17,7,9,8,10,11,12,14,13,15,21,26,27,28,29,30,22,23,24,25,31,32/E:(5,6)(7,8)(24,25,26)(29,30)/F:m/E:m/CRV:32.6/rA:49nCCCCCCCCCCCCCCCCCCCCCNNOOFFFFFSSHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;s7d11;s8;d13;;s9;w16;;s14;s18s19;s10;s13d15;s15;;;s11;s12;s21;s21;s21;s14s15;s17s23d24d25;s1;s2;s3;s4;s5;s6;s7;s16;s17;s18;s18;s18;s19;s19;s20;s20;s23;/rC:-.1807,-1.7212,0;-1.583,-.6995,0;1.4086,5.5346,0;-.7726,-2.5336,0;-2.1749,-1.5119,0;1.6136,6.5134,0;3.1059,5.1741,0;-.5889,-.8082,0;2.1499,4.8634,0;-1.7727,-2.4331,0;2.5696,6.8241,0;3.3206,6.1561,0;;-.3065,.9519,0;1.3131,.9519,0;1.9407,3.8855,0;2.683,3.2154,0;-3.16,1.8779,0;-1.2577,1.2606,0;-2.2089,1.5692,0;-2.3616,-3.2414,0;1.0014,0,0;2.2646,1.2597,0;3.4516,2.0283,0;1.4959,2.4467,0;2.7745,7.8029,0;4.2716,6.4652,0;-1.5533,-3.8302,0;-3.1698,-2.6525,0;-2.9504,-4.0496,0;.5007,1.5426,0;2.4738,2.2375,0;.3166,-1.7734,0;-1.7851,-.2422,0;.9331,5.38,0;-.5685,-2.99,0;-2.6719,-1.4575,0;1.2415,6.8474,0;3.4765,4.8385,0;1.465,3.7316,0;3.1587,3.3693,0;-3.3144,1.4023,0;-3.0057,2.3534,0;-3.6356,2.0322,0;-1.412,.785,0;-1.1034,1.7361,0;-2.0545,2.0448,0;-2.3632,1.0936,0;2.6357,.9246,0;

Duplicates CHEMBL105999

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105999.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105999.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105999.sdf

Formula	C₂₁H₁₇F₅N₂O₂S₂
MW	488.5
InChIKey	YWQADNDOSHAXBY-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.21
logP	7.626
PSA	95.68
MR	114.93
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-230.88995
PM7_Total_Energy_ev	-6452.86613
PM7_Electronic_Energy_ev	-49226.44149
PM7_Dipole_Debye	8.29326
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.648
PM7_LUMO_Energy_ev	-1.6
PM7_COSMO_Area_square_ang	415.51
PM7_COSMO_Volue_cubic_ang	527.08
PM7_Electron_Affinity_ev	1.6
PM7_Ionization_Energy_ev	9.648
PM7_Energy_Gap_ev	8.048
PM7_Global_Hardness_ev	4.024
PM7_Global_Softness_ev	0.2485089463220676
PM7_Chemical_Potential_ev	-5.624
PM7_Electronigativity_ev	5.624
PM7_Back_Donation_Energy_ev	-1.006
PM7_Electrophilicity_ev	3.9300914512922467
OPENEYE_Name	(~{E})-2-(3,4-difluorophenyl)-~{N}-[5-propyl-4-[4-(trifluoromethyl)phenyl]thiazol-2-yl]ethenesulfonamide
SMILES	c1cc(ccc1c2c(sc(n2)NS(=O)(=O)C=Cc3ccc(c(c3)F)F)CCC)C(F)(F)F
Canonical_SMILES	CCCc1sc(nc1c1ccc(cc1)C(F)(F)F)NS(=O)(=O)/C=C/c1ccc(c(c1)F)F
InChI	1/C21H17F5N2O2S2/c1-2-3-18-19(14-5-7-15(8-6-14)21(24,25)26)27-20(31-18)28-32(29,30)11-10-13-4-9-16(22)17(23)12-13/h4-12H,2-3H2,1H3,(H,27,28)/f/h28H
InChI_3D	1S/C21H17F5N2O2S2/c1-2-3-18-19(14-5-7-15(8-6-14)21(24,25)26)27-20(31-18)28-32(29,30)11-10-13-4-9-16(22)17(23)12-13/h4-12H,2-3H2,1H3,(H,27,28)/b11-10+
AuxInfo	1/1/N:18,20,19,3,1,2,4,5,6,16,17,7,9,8,10,11,12,14,13,15,21,26,27,28,29,30,22,23,24,25,31,32/E:(5,6)(7,8)(24,25,26)(29,30)/F:m/E:m/CRV:32.6/rA:49nCCCCCCCCCCCCCCCCCCCCCNNOOFFFFFSSHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;s7d11;s8;d13;;s9;w16;;s14;s18s19;s10;s13d15;s15;;;s11;s12;s21;s21;s21;s14s15;s17s23d24d25;s1;s2;s3;s4;s5;s6;s7;s16;s17;s18;s18;s18;s19;s19;s20;s20;s23;/rC:-.1807,-1.7212,0;-1.583,-.6995,0;1.4086,5.5346,0;-.7726,-2.5336,0;-2.1749,-1.5119,0;1.6136,6.5134,0;3.1059,5.1741,0;-.5889,-.8082,0;2.1499,4.8634,0;-1.7727,-2.4331,0;2.5696,6.8241,0;3.3206,6.1561,0;;-.3065,.9519,0;1.3131,.9519,0;1.9407,3.8855,0;2.683,3.2154,0;-3.16,1.8779,0;-1.2577,1.2606,0;-2.2089,1.5692,0;-2.3616,-3.2414,0;1.0014,0,0;2.2646,1.2597,0;3.4516,2.0283,0;1.4959,2.4467,0;2.7745,7.8029,0;4.2716,6.4652,0;-1.5533,-3.8302,0;-3.1698,-2.6525,0;-2.9504,-4.0496,0;.5007,1.5426,0;2.4738,2.2375,0;.3166,-1.7734,0;-1.7851,-.2422,0;.9331,5.38,0;-.5685,-2.99,0;-2.6719,-1.4575,0;1.2415,6.8474,0;3.4765,4.8385,0;1.465,3.7316,0;3.1587,3.3693,0;-3.3144,1.4023,0;-3.0057,2.3534,0;-3.6356,2.0322,0;-1.412,.785,0;-1.1034,1.7361,0;-2.0545,2.0448,0;-2.3632,1.0936,0;2.6357,.9246,0;
Duplicates	CHEMBL105999
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105999.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105999.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105999.sdf