CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13095 (10859)

Formula C₂₈H₂₃F₇N₆O₄S₂

MW 704.65

InChIKey JQLOVYLALGSISI-YLHGWYNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 47

Number_Rings 6

Number_Bonds 75

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 10

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 5.64

logP 6.6907

PSA 154.24

MR 160.49

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -354.1291

PM7_Total_Energy_ev -9659.68342

PM7_Electronic_Energy_ev -92272.29693

PM7_Dipole_Debye 7.4394

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.145

PM7_LUMO_Energy_ev -1.734

PM7_COSMO_Area_square_ang 525.44

PM7_COSMO_Volue_cubic_ang 728.58

PM7_Electron_Affinity_ev 1.734

PM7_Ionization_Energy_ev 9.145

PM7_Energy_Gap_ev 7.411

PM7_Global_Hardness_ev 3.7055

PM7_Global_Softness_ev 0.26986911347996223

PM7_Chemical_Potential_ev -5.4395

PM7_Electronigativity_ev 5.4395

PM7_Back_Donation_Energy_ev -0.926375

PM7_Electrophilicity_ev 3.9924652880852785

OPENEYE_Name (1~{S},2~{R})-4-(5-cyclopropylthiazolo[4,5-d]pyrimidin-2-yl)-~{N}-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]sulfonyl-piperazine-2-carboxamide

SMILES c1cc(c(cc1CNC(=O)C2CN(CCN2S(=O)(=O)c3ccc(cc3)C(F)(F)F)c4nc5c(s4)cnc(n5)C6CC6)F)OC(F)(F)F

Canonical_SMILES O=C([C@H]1CN(CCN1S(=O)(=O)c1ccc(cc1)C(F)(F)F)c1sc2c(n1)nc(nc2)C1CC1)NCc1ccc(c(c1)F)OC(F)(F)F

InChI 1/C28H23F7N6O4S2/c29-19-11-15(1-8-21(19)45-28(33,34)35)12-37-25(42)20-14-40(26-39-24-22(46-26)13-36-23(38-24)16-2-3-16)9-10-41(20)47(43,44)18-6-4-17(5-7-18)27(30,31)32/h1,4-8,11,13,16,20H,2-3,9-10,12,14H2,(H,37,42)/f/h37H

InChI_3D 1S/C28H23F7N6O4S2/c29-19-11-15(1-8-21(19)45-28(33,34)35)12-37-25(42)20-14-40(26-39-24-22(46-26)13-36-23(38-24)16-2-3-16)9-10-41(20)47(43,44)18-6-4-17(5-7-18)27(30,31)32/h1,4-8,11,13,16,20H,2-3,9-10,12,14H2,(H,37,42)/t20-/m1/s1

AuxInfo 1/1/N:1,19,20,2,3,5,6,4,21,22,7,26,8,23,10,24,9,14,12,25,11,13,16,15,18,17,27,28,39,40,41,42,43,44,45,29,34,30,31,32,33,35,36,37,38,46,47/E:(2,3)(4,5)(6,7)(30,31,32)(33,34,35)(43,44)/F:m/E:m/CRV:47.6/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOFFFFFFFSSHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;s2d3;s1d7;s4;s7d11;d8;s5d6;s13;;;;;s19;;s21;;s16s19s20;s18s23;s10;s9;;s8d16;d15s16;s15d17;s17s21s23;s22s25;s18s26;d18;;;s11s28;s12;s27;s27;s27;s28;s28;s28;s13s17;s14s33d36d37;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s26;s34;/rC:5.5284,-3.9615,0;10.559,-.3648,0;10.5589,1.3702,0;4.7627,-4.6047,0;9.5538,-.3648,0;9.5537,1.3702,0;4.4161,-2.6297,0;.868,1.5138,0;11.0564,.5027,0;5.3599,-2.9758,0;3.8189,-4.2587,0;3.6408,-3.2695,0;1.736,1.0058,0;9.046,.5026,0;1.736,-.0012,0;;3.2858,.5023,0;6.7269,-.7105,0;-1.511,.2648,0;-1.852,-.6752,0;4.7833,1.3698,0;5.7885,1.3698,0;4.7835,-.365,0;-.8653,-.5013,0;5.7886,-.365,0;6.1284,-2.3359,0;12.0564,.5028,0;2.6532,-6.3691,0;0,1.0058,0;.868,-.4978,0;2.6938,-.3125,0;4.2858,.5024,0;6.296,.5025,0;6.8968,-1.696,0;7.4954,-.0707,0;8.0461,-.4974,0;8.0459,1.5026,0;2.479,-5.3844,0;2.7019,-2.9252,0;12.0563,1.5028,0;12.0565,-.4972,0;13.0564,.5029,0;3.6379,-6.1949,0;1.6685,-6.5433,0;2.8275,-7.3538,0;2.6938,1.3169,0;8.046,.5026,0;5.9978,-4.1336,0;10.8096,-.7974,0;10.8095,1.8029,0;4.849,-5.0972,0;9.3051,-.7986,0;9.3049,1.8039,0;4.3319,-2.1369,0;.868,2.0138,0;-1.9443,.5142,0;-1.1903,.6484,0;-1.8518,-1.1752,0;-2.3444,-.5888,0;4.3132,1.5399,0;4.8697,1.8623,0;5.7006,1.8621,0;6.2576,1.5427,0;4.8698,-.8575,0;4.3133,-.5352,0;-.694,-.971,0;5.7008,-.8572,0;5.8084,-1.9516,0;6.4483,-2.7201,0;7.366,-1.8688,0;

Duplicates DB13095

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13095.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13095.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13095.sdf

Formula	C₂₈H₂₃F₇N₆O₄S₂
MW	704.65
InChIKey	JQLOVYLALGSISI-YLHGWYNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	47
Number_Rings	6
Number_Bonds	75
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	10
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	5.64
logP	6.6907
PSA	154.24
MR	160.49
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-354.1291
PM7_Total_Energy_ev	-9659.68342
PM7_Electronic_Energy_ev	-92272.29693
PM7_Dipole_Debye	7.4394
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.145
PM7_LUMO_Energy_ev	-1.734
PM7_COSMO_Area_square_ang	525.44
PM7_COSMO_Volue_cubic_ang	728.58
PM7_Electron_Affinity_ev	1.734
PM7_Ionization_Energy_ev	9.145
PM7_Energy_Gap_ev	7.411
PM7_Global_Hardness_ev	3.7055
PM7_Global_Softness_ev	0.26986911347996223
PM7_Chemical_Potential_ev	-5.4395
PM7_Electronigativity_ev	5.4395
PM7_Back_Donation_Energy_ev	-0.926375
PM7_Electrophilicity_ev	3.9924652880852785
OPENEYE_Name	(1~{S},2~{R})-4-(5-cyclopropylthiazolo[4,5-d]pyrimidin-2-yl)-~{N}-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]sulfonyl-piperazine-2-carboxamide
SMILES	c1cc(c(cc1CNC(=O)C2CN(CCN2S(=O)(=O)c3ccc(cc3)C(F)(F)F)c4nc5c(s4)cnc(n5)C6CC6)F)OC(F)(F)F
Canonical_SMILES	O=C([C@H]1CN(CCN1S(=O)(=O)c1ccc(cc1)C(F)(F)F)c1sc2c(n1)nc(nc2)C1CC1)NCc1ccc(c(c1)F)OC(F)(F)F
InChI	1/C28H23F7N6O4S2/c29-19-11-15(1-8-21(19)45-28(33,34)35)12-37-25(42)20-14-40(26-39-24-22(46-26)13-36-23(38-24)16-2-3-16)9-10-41(20)47(43,44)18-6-4-17(5-7-18)27(30,31)32/h1,4-8,11,13,16,20H,2-3,9-10,12,14H2,(H,37,42)/f/h37H
InChI_3D	1S/C28H23F7N6O4S2/c29-19-11-15(1-8-21(19)45-28(33,34)35)12-37-25(42)20-14-40(26-39-24-22(46-26)13-36-23(38-24)16-2-3-16)9-10-41(20)47(43,44)18-6-4-17(5-7-18)27(30,31)32/h1,4-8,11,13,16,20H,2-3,9-10,12,14H2,(H,37,42)/t20-/m1/s1
AuxInfo	1/1/N:1,19,20,2,3,5,6,4,21,22,7,26,8,23,10,24,9,14,12,25,11,13,16,15,18,17,27,28,39,40,41,42,43,44,45,29,34,30,31,32,33,35,36,37,38,46,47/E:(2,3)(4,5)(6,7)(30,31,32)(33,34,35)(43,44)/F:m/E:m/CRV:47.6/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOFFFFFFFSSHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;s2d3;s1d7;s4;s7d11;d8;s5d6;s13;;;;;s19;;s21;;s16s19s20;s18s23;s10;s9;;s8d16;d15s16;s15d17;s17s21s23;s22s25;s18s26;d18;;;s11s28;s12;s27;s27;s27;s28;s28;s28;s13s17;s14s33d36d37;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s26;s34;/rC:5.5284,-3.9615,0;10.559,-.3648,0;10.5589,1.3702,0;4.7627,-4.6047,0;9.5538,-.3648,0;9.5537,1.3702,0;4.4161,-2.6297,0;.868,1.5138,0;11.0564,.5027,0;5.3599,-2.9758,0;3.8189,-4.2587,0;3.6408,-3.2695,0;1.736,1.0058,0;9.046,.5026,0;1.736,-.0012,0;;3.2858,.5023,0;6.7269,-.7105,0;-1.511,.2648,0;-1.852,-.6752,0;4.7833,1.3698,0;5.7885,1.3698,0;4.7835,-.365,0;-.8653,-.5013,0;5.7886,-.365,0;6.1284,-2.3359,0;12.0564,.5028,0;2.6532,-6.3691,0;0,1.0058,0;.868,-.4978,0;2.6938,-.3125,0;4.2858,.5024,0;6.296,.5025,0;6.8968,-1.696,0;7.4954,-.0707,0;8.0461,-.4974,0;8.0459,1.5026,0;2.479,-5.3844,0;2.7019,-2.9252,0;12.0563,1.5028,0;12.0565,-.4972,0;13.0564,.5029,0;3.6379,-6.1949,0;1.6685,-6.5433,0;2.8275,-7.3538,0;2.6938,1.3169,0;8.046,.5026,0;5.9978,-4.1336,0;10.8096,-.7974,0;10.8095,1.8029,0;4.849,-5.0972,0;9.3051,-.7986,0;9.3049,1.8039,0;4.3319,-2.1369,0;.868,2.0138,0;-1.9443,.5142,0;-1.1903,.6484,0;-1.8518,-1.1752,0;-2.3444,-.5888,0;4.3132,1.5399,0;4.8697,1.8623,0;5.7006,1.8621,0;6.2576,1.5427,0;4.8698,-.8575,0;4.3133,-.5352,0;-.694,-.971,0;5.7008,-.8572,0;5.8084,-1.9516,0;6.4483,-2.7201,0;7.366,-1.8688,0;
Duplicates	DB13095
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13095.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13095.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13095.sdf