CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06636_s0_p7 (5973)

Formula C₃₅H₃₆F₂N₈O₅S

MW 718.78

InChIKey RSWOJTICKMKTER-XFVOTWSBNA-O

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 87

Number_Heavy_Atoms 51

Number_Rings 5

Number_Bonds 91

Rotat_Bonds 17

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 13

HB_Donor 2

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 5.01

logP 4.35348

PSA 193.24

MR 184.869

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 217.85162

PM7_Total_Energy_ev -8841.57741

PM7_Electronic_Energy_ev -102035.48572

PM7_Dipole_Debye 28.19792

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.878

PM7_LUMO_Energy_ev -6.256

PM7_COSMO_Area_square_ang 613

PM7_COSMO_Volue_cubic_ang 829.38

PM7_Electron_Affinity_ev 6.256

PM7_Ionization_Energy_ev 12.878

PM7_Energy_Gap_ev 6.622

PM7_Global_Hardness_ev 3.311

PM7_Global_Softness_ev 0.30202355783751134

PM7_Chemical_Potential_ev -9.567

PM7_Electronigativity_ev 9.567

PM7_Back_Donation_Energy_ev -0.82775

PM7_Electrophilicity_ev 13.821728933856841

OPENEYE_Name [2-[[2-[[(1~{R})-1-[1-[(2~{R},3~{R})-3-[4-(4-cyanophenyl)thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxy-butyl]-1,2,4-triazol-4-ium-4-yl]ethoxy]carbonyl-methyl-amino]-3-pyridyl]methoxy]-2-oxo-ethyl]-methyl-ammonium

SMILES C(#N)c1ccc(cc1)c2csc(n2)C(C)C(c3cc(ccc3F)F)(Cn4c[n+](cn4)C(C)OC(=O)N(c5c(cccn5)COC(=O)C[NH2+]C)C)O

Canonical_SMILES C[NH2+]CC(=O)OCc1cccnc1N(C(=O)O[C@@H](n1cnn(c1)C[C@](c1cc(F)ccc1F)([C@H](c1scc(n1)c1ccc(cc1)C#N)C)O)C)C

InChI 1/C35H35F2N8O5S/c1-22(33-42-30(18-51-33)25-9-7-24(15-38)8-10-25)35(48,28-14-27(36)11-12-29(28)37)19-45-21-44(20-41-45)23(2)50-34(47)43(4)32-26(6-5-13-40-32)17-49-31(46)16-39-3/h5-14,18,20-23,39,48H,16-17,19H2,1-4H3/q+1/p+1/fC35H36F2N8O5S/h39H/q+2

InChI_3D 1S/C35H35F2N8O5S/c1-22(33-42-30(18-51-33)25-9-7-24(15-38)8-10-25)35(48,28-14-27(36)11-12-29(28)37)19-45-21-44(20-41-45)23(2)50-34(47)43(4)32-26(6-5-13-40-32)17-49-31(46)16-39-3/h5-14,18,20-23,39,48H,16-17,19H2,1-4H3/p+1/t22-,23+,35+/m0/s1

AuxInfo 1/1/N:26,27,28,29,2,7,3,4,5,6,8,9,11,10,1,31,30,12,32,23,22,33,34,13,14,15,17,16,18,19,24,20,21,25,35,49,50,36,42,37,39,38,43,40,41,44,45,46,47,48,51/E:(7,8)(9,10)/F:m/E:m/CRV:44+1/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NN+NOOOOOFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d2;;d8;;s2;;s1s3d4;s5d6;s7;s10;s8d10;s9d16;d12s14;d15;;;;;;;;;;s15;s24;;s21s26;s27;s16s32s33;t1;d11s20;s19d21;d23;d22s23s34;s22s32s39;s28s31;s20s25s29;d24;d25;s35;s24s30;s25s34;s17;s18;s12s21;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s42;s46;s42;s23;/rC:16.5214,4.4074,0;-.8675,.4975,0;15.9888,2.7608,0;14.828,4.0503,0;15.2417,2.0882,0;14.0809,3.3777,0;;10.4712,-2.8782,0;9.5517,-2.4719,0;11.1724,-1.2912,0;-.8675,1.5027,0;13.6439,.7296,0;15.7781,3.7384,0;14.284,2.3933,0;.8675,.4975,0;10.2529,-.8849,0;11.2768,-2.2857,0;9.4379,-1.4732,0;13.5408,1.7243,0;.8675,1.5027,0;12.0592,1.0644,0;7.4104,1.3889,0;6.5982,-.0101,0;2.5966,-1.505,0;3.2502,1.8707,0;10.9603,1.9545,0;5.4848,2.7301,0;-.0036,-3.0012,0;2.3886,3.3732,0;1.7328,-.0038,0;1.7299,-2.0038,0;9.0756,.7511,0;11.0647,.9599,0;4.9822,1.8656,0;10.0702,.8555,0;17.2646,5.0765,0;0,2.0104,0;12.561,1.9313,0;7.577,-.2223,0;6.4952,.9861,0;8.0811,.6467,0;.8631,-2.5025,0;2.3856,2.3732,0;3.4619,-2.0063,0;3.2472,.8707,0;9.9658,1.8501,0;2.5981,-.505,0;4.1177,2.3681,0;12.1915,-2.6899,0;8.5232,-1.0691,0;12.732,.3185,0;-1.3001,.2469,0;16.4645,2.6069,0;14.7248,4.5395,0;15.3471,1.5995,0;13.6059,3.5337,0;0,-.5,0;10.5256,-3.3752,0;9.1489,-2.7681,0;11.5765,-.9967,0;-1.3012,1.7514,0;14.0773,.4803,0;7.5149,1.8779,0;11.4576,2.0067,0;10.463,1.9023,0;10.9081,2.4517,0;5.0525,2.9814,0;5.917,2.4788,0;5.736,3.1624,0;.2458,-3.4346,0;-.253,-2.5679,0;-.437,-3.2506,0;1.8886,3.3747,0;2.39,3.8732,0;2.8886,3.3717,0;1.4822,-.4364,0;1.9834,.4289,0;1.9793,-2.4371,0;1.4805,-1.5704,0;9.1279,.2538,0;9.0234,1.2484,0;11.1169,.4627,0;4.7309,1.4333,0;.6138,-2.0691,0;9.509,2.0535,0;1.1125,-2.9359,0;6.2257,-.3436,0;

Duplicates DB06636_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06636_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06636_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06636_s0_p7.sdf

Formula	C₃₅H₃₆F₂N₈O₅S
MW	718.78
InChIKey	RSWOJTICKMKTER-XFVOTWSBNA-O
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	87
Number_Heavy_Atoms	51
Number_Rings	5
Number_Bonds	91
Rotat_Bonds	17
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	13
HB_Donor	2
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	5.01
logP	4.35348
PSA	193.24
MR	184.869
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	217.85162
PM7_Total_Energy_ev	-8841.57741
PM7_Electronic_Energy_ev	-102035.48572
PM7_Dipole_Debye	28.19792
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.878
PM7_LUMO_Energy_ev	-6.256
PM7_COSMO_Area_square_ang	613
PM7_COSMO_Volue_cubic_ang	829.38
PM7_Electron_Affinity_ev	6.256
PM7_Ionization_Energy_ev	12.878
PM7_Energy_Gap_ev	6.622
PM7_Global_Hardness_ev	3.311
PM7_Global_Softness_ev	0.30202355783751134
PM7_Chemical_Potential_ev	-9.567
PM7_Electronigativity_ev	9.567
PM7_Back_Donation_Energy_ev	-0.82775
PM7_Electrophilicity_ev	13.821728933856841
OPENEYE_Name	[2-[[2-[[(1~{R})-1-[1-[(2~{R},3~{R})-3-[4-(4-cyanophenyl)thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxy-butyl]-1,2,4-triazol-4-ium-4-yl]ethoxy]carbonyl-methyl-amino]-3-pyridyl]methoxy]-2-oxo-ethyl]-methyl-ammonium
SMILES	C(#N)c1ccc(cc1)c2csc(n2)C(C)C(c3cc(ccc3F)F)(Cn4c[n+](cn4)C(C)OC(=O)N(c5c(cccn5)COC(=O)C[NH2+]C)C)O
Canonical_SMILES	C[NH2+]CC(=O)OCc1cccnc1N(C(=O)O[C@@H](n1cnn(c1)C[C@](c1cc(F)ccc1F)([C@H](c1scc(n1)c1ccc(cc1)C#N)C)O)C)C
InChI	1/C35H35F2N8O5S/c1-22(33-42-30(18-51-33)25-9-7-24(15-38)8-10-25)35(48,28-14-27(36)11-12-29(28)37)19-45-21-44(20-41-45)23(2)50-34(47)43(4)32-26(6-5-13-40-32)17-49-31(46)16-39-3/h5-14,18,20-23,39,48H,16-17,19H2,1-4H3/q+1/p+1/fC35H36F2N8O5S/h39H/q+2
InChI_3D	1S/C35H35F2N8O5S/c1-22(33-42-30(18-51-33)25-9-7-24(15-38)8-10-25)35(48,28-14-27(36)11-12-29(28)37)19-45-21-44(20-41-45)23(2)50-34(47)43(4)32-26(6-5-13-40-32)17-49-31(46)16-39-3/h5-14,18,20-23,39,48H,16-17,19H2,1-4H3/p+1/t22-,23+,35+/m0/s1
AuxInfo	1/1/N:26,27,28,29,2,7,3,4,5,6,8,9,11,10,1,31,30,12,32,23,22,33,34,13,14,15,17,16,18,19,24,20,21,25,35,49,50,36,42,37,39,38,43,40,41,44,45,46,47,48,51/E:(7,8)(9,10)/F:m/E:m/CRV:44+1/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NN+NOOOOOFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d2;;d8;;s2;;s1s3d4;s5d6;s7;s10;s8d10;s9d16;d12s14;d15;;;;;;;;;;s15;s24;;s21s26;s27;s16s32s33;t1;d11s20;s19d21;d23;d22s23s34;s22s32s39;s28s31;s20s25s29;d24;d25;s35;s24s30;s25s34;s17;s18;s12s21;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s42;s46;s42;s23;/rC:16.5214,4.4074,0;-.8675,.4975,0;15.9888,2.7608,0;14.828,4.0503,0;15.2417,2.0882,0;14.0809,3.3777,0;;10.4712,-2.8782,0;9.5517,-2.4719,0;11.1724,-1.2912,0;-.8675,1.5027,0;13.6439,.7296,0;15.7781,3.7384,0;14.284,2.3933,0;.8675,.4975,0;10.2529,-.8849,0;11.2768,-2.2857,0;9.4379,-1.4732,0;13.5408,1.7243,0;.8675,1.5027,0;12.0592,1.0644,0;7.4104,1.3889,0;6.5982,-.0101,0;2.5966,-1.505,0;3.2502,1.8707,0;10.9603,1.9545,0;5.4848,2.7301,0;-.0036,-3.0012,0;2.3886,3.3732,0;1.7328,-.0038,0;1.7299,-2.0038,0;9.0756,.7511,0;11.0647,.9599,0;4.9822,1.8656,0;10.0702,.8555,0;17.2646,5.0765,0;0,2.0104,0;12.561,1.9313,0;7.577,-.2223,0;6.4952,.9861,0;8.0811,.6467,0;.8631,-2.5025,0;2.3856,2.3732,0;3.4619,-2.0063,0;3.2472,.8707,0;9.9658,1.8501,0;2.5981,-.505,0;4.1177,2.3681,0;12.1915,-2.6899,0;8.5232,-1.0691,0;12.732,.3185,0;-1.3001,.2469,0;16.4645,2.6069,0;14.7248,4.5395,0;15.3471,1.5995,0;13.6059,3.5337,0;0,-.5,0;10.5256,-3.3752,0;9.1489,-2.7681,0;11.5765,-.9967,0;-1.3012,1.7514,0;14.0773,.4803,0;7.5149,1.8779,0;11.4576,2.0067,0;10.463,1.9023,0;10.9081,2.4517,0;5.0525,2.9814,0;5.917,2.4788,0;5.736,3.1624,0;.2458,-3.4346,0;-.253,-2.5679,0;-.437,-3.2506,0;1.8886,3.3747,0;2.39,3.8732,0;2.8886,3.3717,0;1.4822,-.4364,0;1.9834,.4289,0;1.9793,-2.4371,0;1.4805,-1.5704,0;9.1279,.2538,0;9.0234,1.2484,0;11.1169,.4627,0;4.7309,1.4333,0;.6138,-2.0691,0;9.509,2.0535,0;1.1125,-2.9359,0;6.2257,-.3436,0;
Duplicates	DB06636_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06636_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06636_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06636_s0_p7.sdf