CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105448_s0_p7_t0 (5652)

Formula C₂₀H₁₅F₄N₅O₆P

MW 528.34

InChIKey XTQYMQWQPBOKIT-XASFDDOXNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 53

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 11

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 0.88

logP 0.0594

PSA 179.18

MR 120.293

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -228.6656

PM7_Total_Energy_ev -7368.00812

PM7_Electronic_Energy_ev -63459.50675

PM7_Dipole_Debye 9.82369

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.555

PM7_LUMO_Energy_ev -1.888

PM7_COSMO_Area_square_ang 374.3

PM7_COSMO_Volue_cubic_ang 504.44

PM7_Electron_Affinity_ev 1.888

PM7_Ionization_Energy_ev 5.555

PM7_Energy_Gap_ev 3.667

PM7_Global_Hardness_ev 1.8335

PM7_Global_Softness_ev 0.545404963185165

PM7_Chemical_Potential_ev -3.7215

PM7_Electronigativity_ev 3.7215

PM7_Back_Donation_Energy_ev -0.458375

PM7_Electrophilicity_ev 3.7768099945459506

OPENEYE_Name (2~{R})-2-[[2-[(5,6-difluorobenzimidazol-2-ylium-2-yl)-difluoro-methyl]-3-methyl-1~{H}-benzimidazol-3-ium-5-carbonyl]amino]-3-phosphonato-propanoate

SMILES c1cc2c(cc1C(=O)NC(C(=O)[O-])CP(=O)([O-])[O-])[n+](c([nH]2)C([C+]3N=c4cc(c(cc4=N3)F)F)(F)F)C

Canonical_SMILES OC(=O)[C@H](CP(=O)(O)O)NC(=O)c1ccc2c(c1)n(C)c([nH]2)C([C@@H]1N=c2c(=N1)cc(c(c2)F)F)(F)F

InChI 1/C20H14F4N5O6P/c1-29-15-4-8(16(30)25-14(17(31)32)7-36(33,34)35)2-3-11(15)28-19(29)20(23,24)18-26-12-5-9(21)10(22)6-13(12)27-18/h2-6,14H,7H2,1H3,(H3-,25,30,31,32,33,34,35)/p-1/fC20H13F4N5O6P/h25,28H/q-1

InChI_3D 1S/C20H17F4N5O6P/c1-29-15-4-8(16(30)25-14(17(31)32)7-36(33,34)35)2-3-11(15)28-19(29)20(23,24)18-26-12-5-9(21)10(22)6-13(12)27-18/h2-6,14,18,28H,7H2,1H3,(H,25,30)(H,31,32)(H2,33,34,35)/t14-/m0/s1

AuxInfo 1/6/N:17,1,2,3,8,9,18,4,10,11,5,12,13,19,6,15,16,14,7,20,32,33,34,35,25,22,24,21,23,26,27,29,28,30,31,36/E:(5,6)(9,10)(12,13)(21,22)(23,24)(26,27)(31,32)(33,34,35)/F:m/E:m/CRV:18+1,35-1/rA:49cCCCCCCCCCCCCCC+CCCCCCNNN+NNOOOO-O-O-FFFFPHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;d8;d9s10;s8;s9s12;;s4;;;;s16s18;s7s14;s5s7;d12s14;s6d7s17;d13s14;s15s19;d15;d16;;s16;;;s10;s11;s20;s20;s18d28s30s31;s1;s2;s3;s8;s9;s17;s17;s17;s18;s18;s19;s25;s21;/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;7.7036,-1.515,0;7.7036,.4966,0;8.5716,-1.0071,0;8.5716,-.0013,0;6.8356,-1.0071,0;6.8356,0,0;5.2858,-.5035,0;-.8653,-1.507,0;-1.228,-3.8735,0;3.0028,-2.2695,0;-2.5946,-3.5094,0;-1.7292,-3.0082,0;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;-1.732,-1.0082,0;-.228,-3.8721,0;-3.9611,-3.1453,0;-1.7268,-4.7403,0;-2.9587,-4.876,0;-4.3252,-4.5119,0;9.4391,-1.5046,0;9.4369,.4999,0;4.2857,.4965,0;4.2859,-1.5035,0;-3.4599,-4.0107,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;7.7036,-2.015,0;7.7039,.9966,0;2.5272,-2.424,0;3.4783,-2.115,0;3.1573,-2.745,0;-2.8452,-3.0768,0;-2.344,-3.9421,0;-1.9799,-2.5756,0;-.4306,-2.7564,0;2.8483,.7865,0;

Duplicates CHEMBL105448_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105448_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105448_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105448_s0_p7_t0.sdf

Formula	C₂₀H₁₅F₄N₅O₆P
MW	528.34
InChIKey	XTQYMQWQPBOKIT-XASFDDOXNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	53
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	11
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	0.88
logP	0.0594
PSA	179.18
MR	120.293
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-228.6656
PM7_Total_Energy_ev	-7368.00812
PM7_Electronic_Energy_ev	-63459.50675
PM7_Dipole_Debye	9.82369
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.555
PM7_LUMO_Energy_ev	-1.888
PM7_COSMO_Area_square_ang	374.3
PM7_COSMO_Volue_cubic_ang	504.44
PM7_Electron_Affinity_ev	1.888
PM7_Ionization_Energy_ev	5.555
PM7_Energy_Gap_ev	3.667
PM7_Global_Hardness_ev	1.8335
PM7_Global_Softness_ev	0.545404963185165
PM7_Chemical_Potential_ev	-3.7215
PM7_Electronigativity_ev	3.7215
PM7_Back_Donation_Energy_ev	-0.458375
PM7_Electrophilicity_ev	3.7768099945459506
OPENEYE_Name	(2~{R})-2-[[2-[(5,6-difluorobenzimidazol-2-ylium-2-yl)-difluoro-methyl]-3-methyl-1~{H}-benzimidazol-3-ium-5-carbonyl]amino]-3-phosphonato-propanoate
SMILES	c1cc2c(cc1C(=O)NC(C(=O)[O-])CP(=O)([O-])[O-])[n+](c([nH]2)C([C+]3N=c4cc(c(cc4=N3)F)F)(F)F)C
Canonical_SMILES	OC(=O)[C@H](CP(=O)(O)O)NC(=O)c1ccc2c(c1)n(C)c([nH]2)C([C@@H]1N=c2c(=N1)cc(c(c2)F)F)(F)F
InChI	1/C20H14F4N5O6P/c1-29-15-4-8(16(30)25-14(17(31)32)7-36(33,34)35)2-3-11(15)28-19(29)20(23,24)18-26-12-5-9(21)10(22)6-13(12)27-18/h2-6,14H,7H2,1H3,(H3-,25,30,31,32,33,34,35)/p-1/fC20H13F4N5O6P/h25,28H/q-1
InChI_3D	1S/C20H17F4N5O6P/c1-29-15-4-8(16(30)25-14(17(31)32)7-36(33,34)35)2-3-11(15)28-19(29)20(23,24)18-26-12-5-9(21)10(22)6-13(12)27-18/h2-6,14,18,28H,7H2,1H3,(H,25,30)(H,31,32)(H2,33,34,35)/t14-/m0/s1
AuxInfo	1/6/N:17,1,2,3,8,9,18,4,10,11,5,12,13,19,6,15,16,14,7,20,32,33,34,35,25,22,24,21,23,26,27,29,28,30,31,36/E:(5,6)(9,10)(12,13)(21,22)(23,24)(26,27)(31,32)(33,34,35)/F:m/E:m/CRV:18+1,35-1/rA:49cCCCCCCCCCCCCCC+CCCCCCNNN+NNOOOO-O-O-FFFFPHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;d8;d9s10;s8;s9s12;;s4;;;;s16s18;s7s14;s5s7;d12s14;s6d7s17;d13s14;s15s19;d15;d16;;s16;;;s10;s11;s20;s20;s18d28s30s31;s1;s2;s3;s8;s9;s17;s17;s17;s18;s18;s19;s25;s21;/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;7.7036,-1.515,0;7.7036,.4966,0;8.5716,-1.0071,0;8.5716,-.0013,0;6.8356,-1.0071,0;6.8356,0,0;5.2858,-.5035,0;-.8653,-1.507,0;-1.228,-3.8735,0;3.0028,-2.2695,0;-2.5946,-3.5094,0;-1.7292,-3.0082,0;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;-1.732,-1.0082,0;-.228,-3.8721,0;-3.9611,-3.1453,0;-1.7268,-4.7403,0;-2.9587,-4.876,0;-4.3252,-4.5119,0;9.4391,-1.5046,0;9.4369,.4999,0;4.2857,.4965,0;4.2859,-1.5035,0;-3.4599,-4.0107,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;7.7036,-2.015,0;7.7039,.9966,0;2.5272,-2.424,0;3.4783,-2.115,0;3.1573,-2.745,0;-2.8452,-3.0768,0;-2.344,-3.9421,0;-1.9799,-2.5756,0;-.4306,-2.7564,0;2.8483,.7865,0;
Duplicates	CHEMBL105448_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105448_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105448_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105448_s0_p7_t0.sdf