CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106859_s0_p7_t0 (7275)

Formula C₂₃H₂₁F₂N₆O₁₀P₂

MW 641.4

InChIKey RUEAANQQAKPOJV-DWPSVUCXNA-K

Entry_Date 2023-09-01

Net_Charge -3

Number_Atoms 68

Number_Heavy_Atoms 43

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 18

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 16

HB_Donor 8

HB_Acceptor 10

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 16

Lipinski_Violations 2

XLogP3 0

XLogP -2.21

logP -1.1654

PSA 275.62

MR 148.787

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -288.43583

PM7_Total_Energy_ev -8428.91626

PM7_Electronic_Energy_ev -82040.64319

PM7_Dipole_Debye 11.44881

PM7_Point_Group C1

PM7_HOMO_Energy_ev 0.36

PM7_LUMO_Energy_ev 2.346

PM7_COSMO_Area_square_ang 463.84

PM7_COSMO_Volue_cubic_ang 638.16

PM7_Electron_Affinity_ev -2.346

PM7_Ionization_Energy_ev -0.36

PM7_Energy_Gap_ev 1.986

PM7_Global_Hardness_ev 0.993

PM7_Global_Softness_ev 1.0070493454179255

PM7_Chemical_Potential_ev 1.353

PM7_Electronigativity_ev -1.353

PM7_Back_Donation_Energy_ev -0.24825

PM7_Electrophilicity_ev 0.9217567975830816

OPENEYE_Name (2~{R})-2-[[(2~{S})-2-[[2-[benzimidazol-2-ylium-2-yl(difluoro)methyl]-3-methyl-1~{H}-benzimidazol-3-ium-5-carbonyl]amino]-3-phosphonato-propanoyl]amino]-3-phosphonato-propanoate

SMILES c1cc2c(cc1C(=O)NC(C(=O)NC(C(=O)[O-])CP(=O)([O-])[O-])CP(=O)([O-])[O-])[n+](c([nH]2)C([C+]3N=c4ccccc4=N3)(F)F)C

Canonical_SMILES O=C([C@@H](CP(=O)(O)O)NC(=O)c1ccc2c(c1)n(C)c([nH]2)C([C@@H]1N=c2c(=N1)cccc2)(F)F)N[C@H](C(=O)O)CP(=O)(O)O

InChI 1/C23H22F2N6O10P2/c1-31-17-8-11(6-7-14(17)30-22(31)23(24,25)21-28-12-4-2-3-5-13(12)29-21)18(32)26-15(9-42(36,37)38)19(33)27-16(20(34)35)10-43(39,40)41/h2-8,15-16H,9-10H2,1H3,(H6-,26,27,32,33,34,35,36,37,38,39,40,41)/p-3/fC23H19F2N6O10P2/h26-27,30H/q-3

InChI_3D 1S/C23H25F2N6O10P2/c1-31-17-8-11(6-7-14(17)30-22(31)23(24,25)21-28-12-4-2-3-5-13(12)29-21)18(32)26-15(9-42(36,37)38)19(33)27-16(20(34)35)10-43(39,40)41/h2-8,15-16,21,30H,9-10H2,1H3,(H,26,32)(H,27,33)(H,34,35)(H2,36,37,38)(H2,39,40,41)/t15-,16+/m1/s1

AuxInfo 1/6/N:18,8,9,10,11,1,2,3,19,20,4,12,13,5,21,22,6,15,16,17,14,7,23,40,41,28,29,25,27,24,26,30,31,32,35,33,36,37,34,38,39,42,43/E:(2,3)(4,5)(12,13)(24,25)(28,29)(34,35)(36,37,38)(39,40,41)/F:m/E:m/CRV:21+1,41-1/rA:62cCCCCCCCCCCCCCC+CCCCCCCCCNNN+NNNOOOOOO-O-O-O-O-FFPPHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s8;d8;d9;s10;s11s12;;s4;;;;;;s16s19;s17s20;s7s14;s5s7;d12s14;s6d7s18;d13s14;s15s21;s16s22;d15;d16;d17;;;s17;;;;;s23;s23;s19d33s36s37;s20d34s38s39;s1;s2;s3;s8;s9;s10;s11;s18;s18;s18;s19;s19;s20;s20;s21;s22;s28;s29;s24;/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;8.5716,-.0013,0;7.7036,-1.515,0;7.7036,.4966,0;6.8356,-1.0071,0;6.8356,0,0;5.2858,-.5035,0;-.8653,-1.507,0;-2.5946,-3.5094,0;-4.8278,-2.6465,0;3.0028,-2.2695,0;-1.228,-3.8735,0;-5.1919,-4.0131,0;-1.7292,-3.0082,0;-4.3266,-3.5119,0;4.2858,-.5035,0;2.6938,.311,0;5.8778,-1.3181,0;2.6938,-1.3184,0;5.8778,.3113,0;-.8639,-2.507,0;-3.4613,-3.0107,0;-1.732,-1.0082,0;-2.5932,-4.5094,0;-4.329,-1.7798,0;-1.5921,-5.2401,0;-5.5561,-5.3796,0;-5.8278,-2.6479,0;.1385,-4.2377,0;-.2256,-5.6042,0;-6.5585,-3.649,0;-6.9226,-5.0155,0;4.2857,.4965,0;4.2859,-1.5035,0;-.7268,-4.7389,0;-6.0573,-4.5143,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;9.0053,-1.2558,0;9.0043,.2493,0;7.7036,-2.015,0;7.7039,.9966,0;2.5272,-2.424,0;3.4783,-2.115,0;3.1573,-2.745,0;-1.6607,-4.1242,0;-.7954,-3.6229,0;-4.9413,-4.4457,0;-5.4425,-3.5804,0;-1.9799,-2.5756,0;-4.076,-3.9445,0;-.4306,-2.7564,0;-3.462,-2.5107,0;2.8483,.7865,0;

Duplicates CHEMBL106859_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106859_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106859_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106859_s0_p7_t0.sdf

Formula	C₂₃H₂₁F₂N₆O₁₀P₂
MW	641.4
InChIKey	RUEAANQQAKPOJV-DWPSVUCXNA-K
Entry_Date	2023-09-01
Net_Charge	-3
Number_Atoms	68
Number_Heavy_Atoms	43
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	18
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	16
HB_Donor	8
HB_Acceptor	10
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	16
Lipinski_Violations	2
XLogP3	0
XLogP	-2.21
logP	-1.1654
PSA	275.62
MR	148.787
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-288.43583
PM7_Total_Energy_ev	-8428.91626
PM7_Electronic_Energy_ev	-82040.64319
PM7_Dipole_Debye	11.44881
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	0.36
PM7_LUMO_Energy_ev	2.346
PM7_COSMO_Area_square_ang	463.84
PM7_COSMO_Volue_cubic_ang	638.16
PM7_Electron_Affinity_ev	-2.346
PM7_Ionization_Energy_ev	-0.36
PM7_Energy_Gap_ev	1.986
PM7_Global_Hardness_ev	0.993
PM7_Global_Softness_ev	1.0070493454179255
PM7_Chemical_Potential_ev	1.353
PM7_Electronigativity_ev	-1.353
PM7_Back_Donation_Energy_ev	-0.24825
PM7_Electrophilicity_ev	0.9217567975830816
OPENEYE_Name	(2~{R})-2-[[(2~{S})-2-[[2-[benzimidazol-2-ylium-2-yl(difluoro)methyl]-3-methyl-1~{H}-benzimidazol-3-ium-5-carbonyl]amino]-3-phosphonato-propanoyl]amino]-3-phosphonato-propanoate
SMILES	c1cc2c(cc1C(=O)NC(C(=O)NC(C(=O)[O-])CP(=O)([O-])[O-])CP(=O)([O-])[O-])[n+](c([nH]2)C([C+]3N=c4ccccc4=N3)(F)F)C
Canonical_SMILES	O=C([C@@H](CP(=O)(O)O)NC(=O)c1ccc2c(c1)n(C)c([nH]2)C([C@@H]1N=c2c(=N1)cccc2)(F)F)N[C@H](C(=O)O)CP(=O)(O)O
InChI	1/C23H22F2N6O10P2/c1-31-17-8-11(6-7-14(17)30-22(31)23(24,25)21-28-12-4-2-3-5-13(12)29-21)18(32)26-15(9-42(36,37)38)19(33)27-16(20(34)35)10-43(39,40)41/h2-8,15-16H,9-10H2,1H3,(H6-,26,27,32,33,34,35,36,37,38,39,40,41)/p-3/fC23H19F2N6O10P2/h26-27,30H/q-3
InChI_3D	1S/C23H25F2N6O10P2/c1-31-17-8-11(6-7-14(17)30-22(31)23(24,25)21-28-12-4-2-3-5-13(12)29-21)18(32)26-15(9-42(36,37)38)19(33)27-16(20(34)35)10-43(39,40)41/h2-8,15-16,21,30H,9-10H2,1H3,(H,26,32)(H,27,33)(H,34,35)(H2,36,37,38)(H2,39,40,41)/t15-,16+/m1/s1
AuxInfo	1/6/N:18,8,9,10,11,1,2,3,19,20,4,12,13,5,21,22,6,15,16,17,14,7,23,40,41,28,29,25,27,24,26,30,31,32,35,33,36,37,34,38,39,42,43/E:(2,3)(4,5)(12,13)(24,25)(28,29)(34,35)(36,37,38)(39,40,41)/F:m/E:m/CRV:21+1,41-1/rA:62cCCCCCCCCCCCCCC+CCCCCCCCCNNN+NNNOOOOOO-O-O-O-O-FFPPHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s8;d8;d9;s10;s11s12;;s4;;;;;;s16s19;s17s20;s7s14;s5s7;d12s14;s6d7s18;d13s14;s15s21;s16s22;d15;d16;d17;;;s17;;;;;s23;s23;s19d33s36s37;s20d34s38s39;s1;s2;s3;s8;s9;s10;s11;s18;s18;s18;s19;s19;s20;s20;s21;s22;s28;s29;s24;/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;8.5716,-.0013,0;7.7036,-1.515,0;7.7036,.4966,0;6.8356,-1.0071,0;6.8356,0,0;5.2858,-.5035,0;-.8653,-1.507,0;-2.5946,-3.5094,0;-4.8278,-2.6465,0;3.0028,-2.2695,0;-1.228,-3.8735,0;-5.1919,-4.0131,0;-1.7292,-3.0082,0;-4.3266,-3.5119,0;4.2858,-.5035,0;2.6938,.311,0;5.8778,-1.3181,0;2.6938,-1.3184,0;5.8778,.3113,0;-.8639,-2.507,0;-3.4613,-3.0107,0;-1.732,-1.0082,0;-2.5932,-4.5094,0;-4.329,-1.7798,0;-1.5921,-5.2401,0;-5.5561,-5.3796,0;-5.8278,-2.6479,0;.1385,-4.2377,0;-.2256,-5.6042,0;-6.5585,-3.649,0;-6.9226,-5.0155,0;4.2857,.4965,0;4.2859,-1.5035,0;-.7268,-4.7389,0;-6.0573,-4.5143,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;9.0053,-1.2558,0;9.0043,.2493,0;7.7036,-2.015,0;7.7039,.9966,0;2.5272,-2.424,0;3.4783,-2.115,0;3.1573,-2.745,0;-1.6607,-4.1242,0;-.7954,-3.6229,0;-4.9413,-4.4457,0;-5.4425,-3.5804,0;-1.9799,-2.5756,0;-4.076,-3.9445,0;-.4306,-2.7564,0;-3.462,-2.5107,0;2.8483,.7865,0;
Duplicates	CHEMBL106859_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106859_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106859_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106859_s0_p7_t0.sdf