CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106723_s0_p7_t0 (7123)

Formula C₂₇H₂₄F₂N₇O₁₆P₃

MW 833.45

InChIKey GMSSHLIHFWCCQG-QGHADJBMNA-H

Entry_Date 2023-09-01

Net_Charge -6

Number_Atoms 86

Number_Heavy_Atoms 55

Number_Rings 4

Number_Bonds 89

Rotat_Bonds 27

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 23

HB_Donor 12

HB_Acceptor 16

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 18

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 23

Lipinski_Violations 2

XLogP3 0

XLogP -5.32

logP -2.4138

PSA 409.36

MR 184.156

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -349.56813

PM7_Total_Energy_ev -11087.66905

PM7_Electronic_Energy_ev -100683.65128

PM7_Dipole_Debye 8.64583

PM7_Point_Group C1

PM7_HOMO_Energy_ev 4.495

PM7_LUMO_Energy_ev 5.106

PM7_COSMO_Area_square_ang 685.11

PM7_COSMO_Volue_cubic_ang 820.19

PM7_Electron_Affinity_ev -5.106

PM7_Ionization_Energy_ev -4.495

PM7_Energy_Gap_ev 0.611

PM7_Global_Hardness_ev 0.3055

PM7_Global_Softness_ev 3.2733224222585924

PM7_Chemical_Potential_ev 4.8005

PM7_Electronigativity_ev -4.8005

PM7_Back_Donation_Energy_ev -0.076375

PM7_Electrophilicity_ev 37.71653068739771

OPENEYE_Name (2~{R})-2-[[2-[[5-[[(1~{S})-2-[[(1~{R})-1-carboxylato-2-phosphonato-ethyl]amino]-2-oxo-1-(phosphonatomethyl)ethyl]carbamoyl]-3-methyl-1~{H}-benzimidazol-3-ium-2-yl]-difluoro-methyl]benzimidazol-2-ylium-5-carbonyl]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=c4cc(ccc4=N3)C(=O)NC(C(=O)[O-])CP(=O)([O-])[O-])(F)F)C

Canonical_SMILES O=C(c1ccc2c(c1)n(C)c([nH]2)C([C@@H]1N=c2c(=N1)cc(cc2)C(=O)N[C@H](C(=O)O)CP(=O)(O)O)(F)F)N[C@@H](C(=O)N[C@H](C(=O)O)CP(=O)(O)O)CP(=O)(O)O

InChI 1/C27H28F2N7O16P3/c1-36-19-7-12(21(38)30-16(8-53(44,45)46)22(39)32-18(24(42)43)10-55(50,51)52)3-5-14(19)35-26(36)27(28,29)25-33-13-4-2-11(6-15(13)34-25)20(37)31-17(23(40)41)9-54(47,48)49/h2-7,16-18H,8-10H2,1H3,(H10-,30,31,32,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52)/p-6/fC27H22F2N7O16P3/h30-32,35H/q-6

InChI_3D 1S/C27H31F2N7O16P3/c1-36-19-7-12(21(38)30-16(8-53(44,45)46)22(39)32-18(24(42)43)10-55(50,51)52)3-5-14(19)35-26(36)27(28,29)25-33-13-4-2-11(6-15(13)34-25)20(37)31-17(23(40)41)9-54(47,48)49/h2-7,16-18,25,35H,8-10H2,1H3,(H,30,38)(H,31,37)(H,32,39)(H,40,41)(H,42,43)(H2,44,45,46)(H2,47,48,49)(H2,50,51,52)/t16-,17+,18+,25-/m1/s1

AuxInfo 1/6/N:20,8,1,9,2,10,3,21,22,23,11,4,13,5,12,24,25,26,6,16,15,17,18,19,14,7,27,51,52,32,33,34,31,29,28,30,36,35,37,38,43,39,44,40,45,46,41,47,48,42,49,50,53,54,55/E:(28,29)(40,41)(42,43)(44,45,46)(47,48,49)(50,51,52)/F:m/E:m/CRV:25+1,52-1/rA:77cCCCCCCCCCCCCCC+CCCCCCCCCCCCCNNN+NNNNOOOOOOOOO-O-O-O-O-O-O-O-FFPPPHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;d8;;s8d10;s10;s9s12;;s4;s11;;;;;;;;s17s21;s18s22;s19s23;s7s14;s5s7;d12s14;s6d7s20;d13s14;s15s24;s16s25;s17s26;d15;d16;d17;d18;d19;;;;s18;s19;;;;;;;s27;s27;s21d40s45s46;s22d41s47s48;s23d42s49s50;s1;s2;s3;s8;s9;s10;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s32;s33;s34;s28;/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;-4.8278,-2.6465,0;3.0028,-2.2695,0;-1.228,-3.8735,0;11.1662,2.5024,0;-5.1919,-4.0131,0;-1.7292,-3.0082,0;10.3008,2.0011,0;-4.3266,-3.5119,0;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;-3.4613,-3.0107,0;-1.732,-1.0082,0;10.3036,.0011,0;-2.5932,-4.5094,0;8.7996,2.8651,0;-4.329,-1.7798,0;-1.5921,-5.2401,0;12.5327,2.1382,0;-5.5561,-5.3796,0;10.2984,3.7332,0;-5.8278,-2.6479,0;.1385,-4.2377,0;-.2256,-5.6042,0;11.5303,3.8689,0;12.8968,3.5048,0;-6.5585,-3.649,0;-6.9226,-5.0155,0;4.2857,.4965,0;4.2859,-1.5035,0;-.7268,-4.7389,0;12.0315,3.0036,0;-6.0573,-4.5143,0;-.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;-1.6607,-4.1242,0;-.7954,-3.6229,0;11.4168,2.0697,0;10.9156,2.935,0;-4.9413,-4.4457,0;-5.4425,-3.5804,0;-1.9799,-2.5756,0;10.5515,1.5685,0;-4.076,-3.9445,0;-.4306,-2.7564,0;9.0022,1.7493,0;-3.462,-2.5107,0;2.8483,.7865,0;

Duplicates CHEMBL106723_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106723_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106723_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106723_s0_p7_t0.sdf

Formula	C₂₇H₂₄F₂N₇O₁₆P₃
MW	833.45
InChIKey	GMSSHLIHFWCCQG-QGHADJBMNA-H
Entry_Date	2023-09-01
Net_Charge	-6
Number_Atoms	86
Number_Heavy_Atoms	55
Number_Rings	4
Number_Bonds	89
Rotat_Bonds	27
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	23
HB_Donor	12
HB_Acceptor	16
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	18
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	23
Lipinski_Violations	2
XLogP3	0
XLogP	-5.32
logP	-2.4138
PSA	409.36
MR	184.156
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-349.56813
PM7_Total_Energy_ev	-11087.66905
PM7_Electronic_Energy_ev	-100683.65128
PM7_Dipole_Debye	8.64583
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	4.495
PM7_LUMO_Energy_ev	5.106
PM7_COSMO_Area_square_ang	685.11
PM7_COSMO_Volue_cubic_ang	820.19
PM7_Electron_Affinity_ev	-5.106
PM7_Ionization_Energy_ev	-4.495
PM7_Energy_Gap_ev	0.611
PM7_Global_Hardness_ev	0.3055
PM7_Global_Softness_ev	3.2733224222585924
PM7_Chemical_Potential_ev	4.8005
PM7_Electronigativity_ev	-4.8005
PM7_Back_Donation_Energy_ev	-0.076375
PM7_Electrophilicity_ev	37.71653068739771
OPENEYE_Name	(2~{R})-2-[[2-[[5-[[(1~{S})-2-[[(1~{R})-1-carboxylato-2-phosphonato-ethyl]amino]-2-oxo-1-(phosphonatomethyl)ethyl]carbamoyl]-3-methyl-1~{H}-benzimidazol-3-ium-2-yl]-difluoro-methyl]benzimidazol-2-ylium-5-carbonyl]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=c4cc(ccc4=N3)C(=O)NC(C(=O)[O-])CP(=O)([O-])[O-])(F)F)C
Canonical_SMILES	O=C(c1ccc2c(c1)n(C)c([nH]2)C([C@@H]1N=c2c(=N1)cc(cc2)C(=O)N[C@H](C(=O)O)CP(=O)(O)O)(F)F)N[C@@H](C(=O)N[C@H](C(=O)O)CP(=O)(O)O)CP(=O)(O)O
InChI	1/C27H28F2N7O16P3/c1-36-19-7-12(21(38)30-16(8-53(44,45)46)22(39)32-18(24(42)43)10-55(50,51)52)3-5-14(19)35-26(36)27(28,29)25-33-13-4-2-11(6-15(13)34-25)20(37)31-17(23(40)41)9-54(47,48)49/h2-7,16-18H,8-10H2,1H3,(H10-,30,31,32,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52)/p-6/fC27H22F2N7O16P3/h30-32,35H/q-6
InChI_3D	1S/C27H31F2N7O16P3/c1-36-19-7-12(21(38)30-16(8-53(44,45)46)22(39)32-18(24(42)43)10-55(50,51)52)3-5-14(19)35-26(36)27(28,29)25-33-13-4-2-11(6-15(13)34-25)20(37)31-17(23(40)41)9-54(47,48)49/h2-7,16-18,25,35H,8-10H2,1H3,(H,30,38)(H,31,37)(H,32,39)(H,40,41)(H,42,43)(H2,44,45,46)(H2,47,48,49)(H2,50,51,52)/t16-,17+,18+,25-/m1/s1
AuxInfo	1/6/N:20,8,1,9,2,10,3,21,22,23,11,4,13,5,12,24,25,26,6,16,15,17,18,19,14,7,27,51,52,32,33,34,31,29,28,30,36,35,37,38,43,39,44,40,45,46,41,47,48,42,49,50,53,54,55/E:(28,29)(40,41)(42,43)(44,45,46)(47,48,49)(50,51,52)/F:m/E:m/CRV:25+1,52-1/rA:77cCCCCCCCCCCCCCC+CCCCCCCCCCCCCNNN+NNNNOOOOOOOOO-O-O-O-O-O-O-O-FFPPPHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;d8;;s8d10;s10;s9s12;;s4;s11;;;;;;;;s17s21;s18s22;s19s23;s7s14;s5s7;d12s14;s6d7s20;d13s14;s15s24;s16s25;s17s26;d15;d16;d17;d18;d19;;;;s18;s19;;;;;;;s27;s27;s21d40s45s46;s22d41s47s48;s23d42s49s50;s1;s2;s3;s8;s9;s10;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s32;s33;s34;s28;/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;-4.8278,-2.6465,0;3.0028,-2.2695,0;-1.228,-3.8735,0;11.1662,2.5024,0;-5.1919,-4.0131,0;-1.7292,-3.0082,0;10.3008,2.0011,0;-4.3266,-3.5119,0;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;-3.4613,-3.0107,0;-1.732,-1.0082,0;10.3036,.0011,0;-2.5932,-4.5094,0;8.7996,2.8651,0;-4.329,-1.7798,0;-1.5921,-5.2401,0;12.5327,2.1382,0;-5.5561,-5.3796,0;10.2984,3.7332,0;-5.8278,-2.6479,0;.1385,-4.2377,0;-.2256,-5.6042,0;11.5303,3.8689,0;12.8968,3.5048,0;-6.5585,-3.649,0;-6.9226,-5.0155,0;4.2857,.4965,0;4.2859,-1.5035,0;-.7268,-4.7389,0;12.0315,3.0036,0;-6.0573,-4.5143,0;-.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;-1.6607,-4.1242,0;-.7954,-3.6229,0;11.4168,2.0697,0;10.9156,2.935,0;-4.9413,-4.4457,0;-5.4425,-3.5804,0;-1.9799,-2.5756,0;10.5515,1.5685,0;-4.076,-3.9445,0;-.4306,-2.7564,0;9.0022,1.7493,0;-3.462,-2.5107,0;2.8483,.7865,0;
Duplicates	CHEMBL106723_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106723_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106723_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106723_s0_p7_t0.sdf