CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107328_s0_p7_t0 (7810)

Formula C₂₀H₁₇F₂N₅O₆P

MW 492.36

InChIKey UEUVQSHIXRWFDN-KDLXHXGSNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 53

Number_Heavy_Atoms 34

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 1

XLogP3 0

XLogP 0.61

logP -0.2188

PSA 179.18

MR 120.377

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.59132

PM7_Total_Energy_ev -6463.53171

PM7_Electronic_Energy_ev -57165.9579

PM7_Dipole_Debye 10.21093

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.245

PM7_LUMO_Energy_ev -1.709

PM7_COSMO_Area_square_ang 361.62

PM7_COSMO_Volue_cubic_ang 495.34

PM7_Electron_Affinity_ev 1.709

PM7_Ionization_Energy_ev 5.245

PM7_Energy_Gap_ev 3.536

PM7_Global_Hardness_ev 1.768

PM7_Global_Softness_ev 0.5656108597285068

PM7_Chemical_Potential_ev -3.477

PM7_Electronigativity_ev 3.477

PM7_Back_Donation_Energy_ev -0.442

PM7_Electrophilicity_ev 3.4189844457013576

OPENEYE_Name (2~{R})-2-[[2-[benzimidazol-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=c4ccccc4=N3)(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)cccc2)(F)F

InChI 1/C20H16F2N5O6P/c1-27-15-8-10(16(28)23-14(17(29)30)9-34(31,32)33)6-7-13(15)26-19(27)20(21,22)18-24-11-4-2-3-5-12(11)25-18/h2-8,14H,9H2,1H3,(H3-,23,28,29,30,31,32,33)/p-1/fC20H15F2N5O6P/h23,26H/q-1

InChI_3D 1S/C20H19F2N5O6P/c1-27-15-8-10(16(28)23-14(17(29)30)9-34(31,32)33)6-7-13(15)26-19(27)20(21,22)18-24-11-4-2-3-5-12(11)25-18/h2-8,14,18,26H,9H2,1H3,(H,23,28)(H,29,30)(H2,31,32,33)/t14-/m0/s1

AuxInfo 1/6/N:17,8,9,10,11,1,2,3,18,4,12,13,5,19,6,15,16,14,7,20,32,33,25,22,24,21,23,26,27,29,28,30,31,34/E:(2,3)(4,5)(11,12)(21,22)(24,25)(29,30)(31,32,33)/F:m/E:m/CRV:18+1,33-1/rA:49cCCCCCCCCCCCCCC+CCCCCCNNN+NNOOOO-O-O-FFPHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s8;d8;d9;s10;s11s12;;s4;;;;s16s18;s7s14;s5s7;d12s14;s6d7s17;d13s14;s15s19;d15;d16;;s16;;;s20;s20;s18d28s30s31;s1;s2;s3;s8;s9;s10;s11;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;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;-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;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;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;-2.8452,-3.0768,0;-2.344,-3.9421,0;-1.9799,-2.5756,0;-.4306,-2.7564,0;2.8483,.7865,0;

Duplicates CHEMBL107328_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107328_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107328_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107328_s0_p7_t0.sdf

Formula	C₂₀H₁₇F₂N₅O₆P
MW	492.36
InChIKey	UEUVQSHIXRWFDN-KDLXHXGSNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	53
Number_Heavy_Atoms	34
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	1
XLogP3	0
XLogP	0.61
logP	-0.2188
PSA	179.18
MR	120.377
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.59132
PM7_Total_Energy_ev	-6463.53171
PM7_Electronic_Energy_ev	-57165.9579
PM7_Dipole_Debye	10.21093
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.245
PM7_LUMO_Energy_ev	-1.709
PM7_COSMO_Area_square_ang	361.62
PM7_COSMO_Volue_cubic_ang	495.34
PM7_Electron_Affinity_ev	1.709
PM7_Ionization_Energy_ev	5.245
PM7_Energy_Gap_ev	3.536
PM7_Global_Hardness_ev	1.768
PM7_Global_Softness_ev	0.5656108597285068
PM7_Chemical_Potential_ev	-3.477
PM7_Electronigativity_ev	3.477
PM7_Back_Donation_Energy_ev	-0.442
PM7_Electrophilicity_ev	3.4189844457013576
OPENEYE_Name	(2~{R})-2-[[2-[benzimidazol-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=c4ccccc4=N3)(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)cccc2)(F)F
InChI	1/C20H16F2N5O6P/c1-27-15-8-10(16(28)23-14(17(29)30)9-34(31,32)33)6-7-13(15)26-19(27)20(21,22)18-24-11-4-2-3-5-12(11)25-18/h2-8,14H,9H2,1H3,(H3-,23,28,29,30,31,32,33)/p-1/fC20H15F2N5O6P/h23,26H/q-1
InChI_3D	1S/C20H19F2N5O6P/c1-27-15-8-10(16(28)23-14(17(29)30)9-34(31,32)33)6-7-13(15)26-19(27)20(21,22)18-24-11-4-2-3-5-12(11)25-18/h2-8,14,18,26H,9H2,1H3,(H,23,28)(H,29,30)(H2,31,32,33)/t14-/m0/s1
AuxInfo	1/6/N:17,8,9,10,11,1,2,3,18,4,12,13,5,19,6,15,16,14,7,20,32,33,25,22,24,21,23,26,27,29,28,30,31,34/E:(2,3)(4,5)(11,12)(21,22)(24,25)(29,30)(31,32,33)/F:m/E:m/CRV:18+1,33-1/rA:49cCCCCCCCCCCCCCC+CCCCCCNNN+NNOOOO-O-O-FFPHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s8;d8;d9;s10;s11s12;;s4;;;;s16s18;s7s14;s5s7;d12s14;s6d7s17;d13s14;s15s19;d15;d16;;s16;;;s20;s20;s18d28s30s31;s1;s2;s3;s8;s9;s10;s11;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;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;-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;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;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;-2.8452,-3.0768,0;-2.344,-3.9421,0;-1.9799,-2.5756,0;-.4306,-2.7564,0;2.8483,.7865,0;
Duplicates	CHEMBL107328_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107328_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107328_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107328_s0_p7_t0.sdf