CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189500_m2 (2531583)

Formula C₂₀H₂₀N₃O₉P

MW 477.37

InChIKey AEZBEZQODDFLMM-UCCDCINZNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 55

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 12

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -1.51

logP 2.4032

PSA 168.77

MR 120.649

ABS 0.11

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -372.03626

PM7_Total_Energy_ev -6121.10577

PM7_Electronic_Energy_ev -48254.37874

PM7_Dipole_Debye 44.18685

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.505

PM7_LUMO_Energy_ev 2.605

PM7_COSMO_Area_square_ang 432.16

PM7_COSMO_Volue_cubic_ang 499.28

PM7_Electron_Affinity_ev -2.605

PM7_Ionization_Energy_ev 0.505

PM7_Energy_Gap_ev 3.11

PM7_Global_Hardness_ev 1.555

PM7_Global_Softness_ev 0.6430868167202572

PM7_Chemical_Potential_ev 1.05

PM7_Electronigativity_ev -1.05

PM7_Back_Donation_Energy_ev -0.38875

PM7_Electrophilicity_ev 0.3545016077170418

OPENEYE_Name [(4~{S},5~{R})-3-[2-hydroxy-4-[6-[(5~{S})-3-methyl-2-oxo-oxazolidin-5-yl]-3-pyridyl]phenyl]-4-methyl-2-oxo-oxazolidin-5-yl]methyl phosphate

SMILES c1cc(c(cc1c2ccc(nc2)C3CN(C(=O)O3)C)O)N4C(=O)OC(C4C)COP(=O)([O-])[O-]

Canonical_SMILES O=C1O[C@H]([C@@H](N1c1ccc(cc1O)c1ccc(nc1)[C@H]1OC(=O)N(C1)C)C)COP(=O)(O)O

InChI 1/C20H22N3O9P/c1-11-18(10-30-33(27,28)29)32-20(26)23(11)15-6-4-12(7-16(15)24)13-3-5-14(21-8-13)17-9-22(2)19(25)31-17/h3-8,11,17-18,24H,9-10H2,1-2H3,(H2,27,28,29)/p-2/fC20H20N3O9P/q-2

InChI_3D 1S/C20H22N3O9P/c1-11-18(10-30-33(27,28)29)32-20(26)23(11)15-6-4-12(7-16(15)24)13-3-5-14(21-8-13)17-9-22(2)19(25)31-17/h3-8,11,17-18,24H,9-10H2,1-2H3,(H2,27,28,29)/t11-,17-,18-/m0/s1

AuxInfo 1/1/N:18,19,2,1,4,3,5,6,14,20,16,7,8,11,9,10,15,17,13,12,21,23,22,31,27,26,24,25,28,32,29,30,33/E:(27,28,29)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCNNNO-O-OOOOOOOPHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6s7;s3;s5d9;s4;;;;s11s14;;s16;s16;;s17;s6d11;s9s12s16;s13s14s19;;;d12;d13;;s13s15;s12s17;s10;s20;s24s25d28s32;s1;s2;s3;s4;s5;s6;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s31;/rC:1.7328,-1.0038,0;;2.5959,-1.5088,0;-.8675,.4975,0;2.6048,.4963,0;.8675,1.5027,0;1.7328,-.0038,0;.8675,.4975,0;3.4679,-1.0087,0;3.4768,-.0036,0;-.8675,1.5027,0;5.248,-1.1107,0;-3.3423,3.6801,0;-1.7986,3.1828,0;-2.3856,2.3732,0;4.4287,-2.5104,0;5.406,-2.7226,0;4.2367,-4.2499,0;-2.0834,4.9427,0;6.9986,-3.4478,0;0,2.0104,0;4.331,-1.5138,0;-2.3901,3.9908,0;9.7289,-4.6909,0;9.2332,-3.3665,0;5.4614,-.1338,0;-4.1526,4.2661,0;8.4045,-5.1867,0;-3.3391,2.6756,0;5.9151,-1.8616,0;4.3442,.4938,0;7.9087,-3.8622,0;8.8188,-4.2766,0;1.2991,-1.2525,0;0,-.5,0;2.5938,-2.0088,0;-1.3001,.2469,0;2.6048,.9963,0;1.3012,1.7514,0;-1.4279,3.5184,0;-1.4264,2.8489,0;-2.5867,1.9154,0;3.9287,-2.5074,0;5.2484,-3.1971,0;3.7397,-4.195,0;4.7337,-4.3047,0;4.1818,-4.7468,0;-2.5593,5.096,0;-1.6075,4.7893,0;-1.93,5.4186,0;6.7915,-3.9028,0;7.2058,-2.9927,0;4.3457,.9938,0;

Duplicates CHEMBL5189500_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189500_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189500_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189500_m2.sdf

Formula	C₂₀H₂₀N₃O₉P
MW	477.37
InChIKey	AEZBEZQODDFLMM-UCCDCINZNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	55
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	12
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-1.51
logP	2.4032
PSA	168.77
MR	120.649
ABS	0.11
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-372.03626
PM7_Total_Energy_ev	-6121.10577
PM7_Electronic_Energy_ev	-48254.37874
PM7_Dipole_Debye	44.18685
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.505
PM7_LUMO_Energy_ev	2.605
PM7_COSMO_Area_square_ang	432.16
PM7_COSMO_Volue_cubic_ang	499.28
PM7_Electron_Affinity_ev	-2.605
PM7_Ionization_Energy_ev	0.505
PM7_Energy_Gap_ev	3.11
PM7_Global_Hardness_ev	1.555
PM7_Global_Softness_ev	0.6430868167202572
PM7_Chemical_Potential_ev	1.05
PM7_Electronigativity_ev	-1.05
PM7_Back_Donation_Energy_ev	-0.38875
PM7_Electrophilicity_ev	0.3545016077170418
OPENEYE_Name	[(4~{S},5~{R})-3-[2-hydroxy-4-[6-[(5~{S})-3-methyl-2-oxo-oxazolidin-5-yl]-3-pyridyl]phenyl]-4-methyl-2-oxo-oxazolidin-5-yl]methyl phosphate
SMILES	c1cc(c(cc1c2ccc(nc2)C3CN(C(=O)O3)C)O)N4C(=O)OC(C4C)COP(=O)([O-])[O-]
Canonical_SMILES	O=C1O[C@H]([C@@H](N1c1ccc(cc1O)c1ccc(nc1)[C@H]1OC(=O)N(C1)C)C)COP(=O)(O)O
InChI	1/C20H22N3O9P/c1-11-18(10-30-33(27,28)29)32-20(26)23(11)15-6-4-12(7-16(15)24)13-3-5-14(21-8-13)17-9-22(2)19(25)31-17/h3-8,11,17-18,24H,9-10H2,1-2H3,(H2,27,28,29)/p-2/fC20H20N3O9P/q-2
InChI_3D	1S/C20H22N3O9P/c1-11-18(10-30-33(27,28)29)32-20(26)23(11)15-6-4-12(7-16(15)24)13-3-5-14(21-8-13)17-9-22(2)19(25)31-17/h3-8,11,17-18,24H,9-10H2,1-2H3,(H2,27,28,29)/t11-,17-,18-/m0/s1
AuxInfo	1/1/N:18,19,2,1,4,3,5,6,14,20,16,7,8,11,9,10,15,17,13,12,21,23,22,31,27,26,24,25,28,32,29,30,33/E:(27,28,29)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCNNNO-O-OOOOOOOPHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6s7;s3;s5d9;s4;;;;s11s14;;s16;s16;;s17;s6d11;s9s12s16;s13s14s19;;;d12;d13;;s13s15;s12s17;s10;s20;s24s25d28s32;s1;s2;s3;s4;s5;s6;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s31;/rC:1.7328,-1.0038,0;;2.5959,-1.5088,0;-.8675,.4975,0;2.6048,.4963,0;.8675,1.5027,0;1.7328,-.0038,0;.8675,.4975,0;3.4679,-1.0087,0;3.4768,-.0036,0;-.8675,1.5027,0;5.248,-1.1107,0;-3.3423,3.6801,0;-1.7986,3.1828,0;-2.3856,2.3732,0;4.4287,-2.5104,0;5.406,-2.7226,0;4.2367,-4.2499,0;-2.0834,4.9427,0;6.9986,-3.4478,0;0,2.0104,0;4.331,-1.5138,0;-2.3901,3.9908,0;9.7289,-4.6909,0;9.2332,-3.3665,0;5.4614,-.1338,0;-4.1526,4.2661,0;8.4045,-5.1867,0;-3.3391,2.6756,0;5.9151,-1.8616,0;4.3442,.4938,0;7.9087,-3.8622,0;8.8188,-4.2766,0;1.2991,-1.2525,0;0,-.5,0;2.5938,-2.0088,0;-1.3001,.2469,0;2.6048,.9963,0;1.3012,1.7514,0;-1.4279,3.5184,0;-1.4264,2.8489,0;-2.5867,1.9154,0;3.9287,-2.5074,0;5.2484,-3.1971,0;3.7397,-4.195,0;4.7337,-4.3047,0;4.1818,-4.7468,0;-2.5593,5.096,0;-1.6075,4.7893,0;-1.93,5.4186,0;6.7915,-3.9028,0;7.2058,-2.9927,0;4.3457,.9938,0;
Duplicates	CHEMBL5189500_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189500_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189500_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189500_m2.sdf