CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107274_s0_p7_t0 (7755)

Formula C₂₆H₂₆F₂N₆O₁₂P₂

MW 714.47

InChIKey KVIFCZMUZONXIS-XLKSFHSJNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 77

Number_Heavy_Atoms 48

Number_Rings 4

Number_Bonds 80

Rotat_Bonds 20

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 18

HB_Donor 7

HB_Acceptor 10

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 18

Lipinski_Violations 2

XLogP3 0

XLogP -2.43

logP -1.2904

PSA 290.92

MR 164.386

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -441.68362

PM7_Total_Energy_ev -9458.8676

PM7_Electronic_Energy_ev -85317.97652

PM7_Dipole_Debye 12.3998

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.303

PM7_LUMO_Energy_ev -1.478

PM7_COSMO_Area_square_ang 588.08

PM7_COSMO_Volue_cubic_ang 711.51

PM7_Electron_Affinity_ev 1.478

PM7_Ionization_Energy_ev 2.303

PM7_Energy_Gap_ev 0.825

PM7_Global_Hardness_ev 0.4125

PM7_Global_Softness_ev 2.4242424242424243

PM7_Chemical_Potential_ev -1.8905

PM7_Electronigativity_ev 1.8905

PM7_Back_Donation_Energy_ev -0.103125

PM7_Electrophilicity_ev 4.332109393939394

OPENEYE_Name methyl (2~{R})-2-[[2-[difluoro-[5-[[(1~{R})-2-methoxy-2-oxo-1-(phosphonatomethyl)ethyl]carbamoyl]-3-methyl-1~{H}-benzimidazol-3-ium-2-yl]methyl]benzimidazol-2-ylium-5-carbonyl]amino]-3-phosphonato-propanoate

SMILES c1cc2c(cc1C(=O)NC(C(=O)OC)CP(=O)([O-])[O-])[n+](c([nH]2)C([C+]3N=c4cc(ccc4=N3)C(=O)NC(C(=O)OC)CP(=O)([O-])[O-])(F)F)C

Canonical_SMILES COC(=O)[C@H](CP(=O)(O)O)NC(=O)c1ccc2=N[C@@H](N=c2c1)C(c1[nH]c2c(n1C)cc(cc2)C(=O)N[C@H](C(=O)OC)CP(=O)(O)O)(F)F

InChI 1/C26H26F2N6O12P2/c1-34-19-9-13(21(36)30-18(23(38)46-3)11-48(42,43)44)5-7-15(19)33-25(34)26(27,28)24-31-14-6-4-12(8-16(14)32-24)20(35)29-17(22(37)45-2)10-47(39,40)41/h4-9,17-18H,10-11H2,1-3H3,(H5-,29,30,35,36,39,40,41,42,43,44)/p-2/fC26H24F2N6O12P2/h29-30,33H/q-2

InChI_3D 1S/C26H29F2N6O12P2/c1-34-19-9-13(21(36)30-18(23(38)46-3)11-48(42,43)44)5-7-15(19)33-25(34)26(27,28)24-31-14-6-4-12(8-16(14)32-24)20(35)29-17(22(37)45-2)10-47(39,40)41/h4-9,17-18,24,33H,10-11H2,1-3H3,(H,29,35)(H,30,36)(H2,39,40,41)(H2,42,43,44)/t17-,18-,24?/m0/s1

AuxInfo 1/6/N:19,21,20,8,1,9,2,10,3,23,22,11,4,13,5,12,25,24,6,16,15,18,17,14,7,26,45,46,32,31,30,28,27,29,34,33,36,35,38,41,42,37,39,40,44,43,48,47/E:(27,28)(39,40,41)(42,43,44)/F:m/E:m/CRV:24+1,41-1/rA:72cCCCCCCCCCCCCCC+CCCCCCCCCCCCNNN+NNNOOOOOOO-O-O-O-OOFFPPHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;d8;;s8d10;s10;s9s12;;s4;s11;;;;;;;;s17s22;s18s23;s7s14;s5s7;d12s14;s6d7s19;d13s14;s15s24;s16s25;d15;d16;d17;d18;;;;;;;s17s20;s18s21;s26;s26;s22d37s39s40;s23d38s41s42;s1;s2;s3;s8;s9;s10;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s25;s31;s32;s27;/rC:;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;8.5716,-1.0071,0;7.7036,-1.515,0;7.7036,.4966,0;8.5716,-.0013,0;6.8356,0,0;6.8356,-1.0071,0;5.2858,-.5035,0;-.8653,-1.507,0;9.4369,.4999,0;-2.5946,-3.5094,0;9.7996,2.8665,0;3.0028,-2.2695,0;-3.4585,-5.0107,0;9.7972,4.5985,0;-1.228,-3.8735,0;11.1662,2.5024,0;-1.7292,-3.0082,0;10.3008,2.0011,0;4.2858,-.5035,0;2.6938,.311,0;5.8778,.3113,0;2.6938,-1.3184,0;5.8778,-1.3181,0;-.8639,-2.507,0;9.4355,1.4999,0;-1.732,-1.0082,0;10.3036,.0011,0;-3.4613,-3.0107,0;8.7996,2.8651,0;.1385,-4.2377,0;12.5327,2.1382,0;-1.5921,-5.2401,0;-.2256,-5.6042,0;11.5303,3.8689,0;12.8968,3.5048,0;-2.5932,-4.5094,0;10.2984,3.7332,0;4.2857,.4965,0;4.2859,-1.5035,0;-.7268,-4.7389,0;12.0315,3.0036,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;9.0053,-1.2558,0;7.7036,-2.015,0;7.7039,.9966,0;2.5272,-2.424,0;3.4783,-2.115,0;3.1573,-2.745,0;-3.2079,-5.4433,0;-3.7091,-4.578,0;-3.8912,-5.2613,0;10.2299,4.8491,0;9.3645,4.3479,0;9.5466,5.0312,0;-.7954,-3.6229,0;-1.6607,-4.1242,0;11.4168,2.0697,0;10.9156,2.935,0;-1.9799,-2.5756,0;10.5515,1.5685,0;-.4306,-2.7564,0;9.0022,1.7493,0;2.8483,.7865,0;

Duplicates CHEMBL107274_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107274_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107274_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107274_s0_p7_t0.sdf

Formula	C₂₆H₂₆F₂N₆O₁₂P₂
MW	714.47
InChIKey	KVIFCZMUZONXIS-XLKSFHSJNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	77
Number_Heavy_Atoms	48
Number_Rings	4
Number_Bonds	80
Rotat_Bonds	20
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	18
HB_Donor	7
HB_Acceptor	10
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	18
Lipinski_Violations	2
XLogP3	0
XLogP	-2.43
logP	-1.2904
PSA	290.92
MR	164.386
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-441.68362
PM7_Total_Energy_ev	-9458.8676
PM7_Electronic_Energy_ev	-85317.97652
PM7_Dipole_Debye	12.3998
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.303
PM7_LUMO_Energy_ev	-1.478
PM7_COSMO_Area_square_ang	588.08
PM7_COSMO_Volue_cubic_ang	711.51
PM7_Electron_Affinity_ev	1.478
PM7_Ionization_Energy_ev	2.303
PM7_Energy_Gap_ev	0.825
PM7_Global_Hardness_ev	0.4125
PM7_Global_Softness_ev	2.4242424242424243
PM7_Chemical_Potential_ev	-1.8905
PM7_Electronigativity_ev	1.8905
PM7_Back_Donation_Energy_ev	-0.103125
PM7_Electrophilicity_ev	4.332109393939394
OPENEYE_Name	methyl (2~{R})-2-[[2-[difluoro-[5-[[(1~{R})-2-methoxy-2-oxo-1-(phosphonatomethyl)ethyl]carbamoyl]-3-methyl-1~{H}-benzimidazol-3-ium-2-yl]methyl]benzimidazol-2-ylium-5-carbonyl]amino]-3-phosphonato-propanoate
SMILES	c1cc2c(cc1C(=O)NC(C(=O)OC)CP(=O)([O-])[O-])[n+](c([nH]2)C([C+]3N=c4cc(ccc4=N3)C(=O)NC(C(=O)OC)CP(=O)([O-])[O-])(F)F)C
Canonical_SMILES	COC(=O)[C@H](CP(=O)(O)O)NC(=O)c1ccc2=N[C@@H](N=c2c1)C(c1[nH]c2c(n1C)cc(cc2)C(=O)N[C@H](C(=O)OC)CP(=O)(O)O)(F)F
InChI	1/C26H26F2N6O12P2/c1-34-19-9-13(21(36)30-18(23(38)46-3)11-48(42,43)44)5-7-15(19)33-25(34)26(27,28)24-31-14-6-4-12(8-16(14)32-24)20(35)29-17(22(37)45-2)10-47(39,40)41/h4-9,17-18H,10-11H2,1-3H3,(H5-,29,30,35,36,39,40,41,42,43,44)/p-2/fC26H24F2N6O12P2/h29-30,33H/q-2
InChI_3D	1S/C26H29F2N6O12P2/c1-34-19-9-13(21(36)30-18(23(38)46-3)11-48(42,43)44)5-7-15(19)33-25(34)26(27,28)24-31-14-6-4-12(8-16(14)32-24)20(35)29-17(22(37)45-2)10-47(39,40)41/h4-9,17-18,24,33H,10-11H2,1-3H3,(H,29,35)(H,30,36)(H2,39,40,41)(H2,42,43,44)/t17-,18-,24?/m0/s1
AuxInfo	1/6/N:19,21,20,8,1,9,2,10,3,23,22,11,4,13,5,12,25,24,6,16,15,18,17,14,7,26,45,46,32,31,30,28,27,29,34,33,36,35,38,41,42,37,39,40,44,43,48,47/E:(27,28)(39,40,41)(42,43,44)/F:m/E:m/CRV:24+1,41-1/rA:72cCCCCCCCCCCCCCC+CCCCCCCCCCCCNNN+NNNOOOOOOO-O-O-O-OOFFPPHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;d8;;s8d10;s10;s9s12;;s4;s11;;;;;;;;s17s22;s18s23;s7s14;s5s7;d12s14;s6d7s19;d13s14;s15s24;s16s25;d15;d16;d17;d18;;;;;;;s17s20;s18s21;s26;s26;s22d37s39s40;s23d38s41s42;s1;s2;s3;s8;s9;s10;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s25;s31;s32;s27;/rC:;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;8.5716,-1.0071,0;7.7036,-1.515,0;7.7036,.4966,0;8.5716,-.0013,0;6.8356,0,0;6.8356,-1.0071,0;5.2858,-.5035,0;-.8653,-1.507,0;9.4369,.4999,0;-2.5946,-3.5094,0;9.7996,2.8665,0;3.0028,-2.2695,0;-3.4585,-5.0107,0;9.7972,4.5985,0;-1.228,-3.8735,0;11.1662,2.5024,0;-1.7292,-3.0082,0;10.3008,2.0011,0;4.2858,-.5035,0;2.6938,.311,0;5.8778,.3113,0;2.6938,-1.3184,0;5.8778,-1.3181,0;-.8639,-2.507,0;9.4355,1.4999,0;-1.732,-1.0082,0;10.3036,.0011,0;-3.4613,-3.0107,0;8.7996,2.8651,0;.1385,-4.2377,0;12.5327,2.1382,0;-1.5921,-5.2401,0;-.2256,-5.6042,0;11.5303,3.8689,0;12.8968,3.5048,0;-2.5932,-4.5094,0;10.2984,3.7332,0;4.2857,.4965,0;4.2859,-1.5035,0;-.7268,-4.7389,0;12.0315,3.0036,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;9.0053,-1.2558,0;7.7036,-2.015,0;7.7039,.9966,0;2.5272,-2.424,0;3.4783,-2.115,0;3.1573,-2.745,0;-3.2079,-5.4433,0;-3.7091,-4.578,0;-3.8912,-5.2613,0;10.2299,4.8491,0;9.3645,4.3479,0;9.5466,5.0312,0;-.7954,-3.6229,0;-1.6607,-4.1242,0;11.4168,2.0697,0;10.9156,2.935,0;-1.9799,-2.5756,0;10.5515,1.5685,0;-.4306,-2.7564,0;9.0022,1.7493,0;2.8483,.7865,0;
Duplicates	CHEMBL107274_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107274_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107274_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107274_s0_p7_t0.sdf