CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186515_p0 (2528366)

Formula C₂₂H₂₃FN₆O₆

MW 486.46

InChIKey KCYCRSYJESSLRX-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 63

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 12

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP 0.17

logP 1.8921

PSA 146.11

MR 135.384

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.6537

PM7_Total_Energy_ev -6365.61237

PM7_Electronic_Energy_ev -58406.16992

PM7_Dipole_Debye 8.50411

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.571

PM7_LUMO_Energy_ev -1.099

PM7_COSMO_Area_square_ang 416.25

PM7_COSMO_Volue_cubic_ang 517.34

PM7_Electron_Affinity_ev 1.099

PM7_Ionization_Energy_ev 8.571

PM7_Energy_Gap_ev 7.472

PM7_Global_Hardness_ev 3.736

PM7_Global_Softness_ev 0.2676659528907923

PM7_Chemical_Potential_ev -4.835

PM7_Electronigativity_ev 4.835

PM7_Back_Donation_Energy_ev -0.934

PM7_Electrophilicity_ev 3.128643602783726

OPENEYE_Name (4~{R},6~{S},7~{S})-17-fluoro-4,6-dimethyl-13-[(4~{S})-4-methyl-2-oxo-oxazolidin-3-yl]spiro[15-oxa-2,5,14-triazatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-1(10),11,13,16-tetraene-8,5'-hexahydropyrimidine]-2',4',6'-trione

SMILES c1c2c(c(c3c1CC4(C(=O)NC(=O)NC4=O)C5N3CC(NC5C)C)F)onc2N6C(=O)OCC6C

Canonical_SMILES C[C@H]1N[C@@H](C)[C@H]2N(C1)c1c(CC32C(=O)NC(=O)NC3=O)cc2c(c1F)onc2N1[C@@H](C)COC1=O

InChI 1/C22H23FN6O6/c1-8-6-28-14-11(5-22(16(28)10(3)24-8)18(30)25-20(32)26-19(22)31)4-12-15(13(14)23)35-27-17(12)29-9(2)7-34-21(29)33/h4,8-10,16,24H,5-7H2,1-3H3,(H2,25,26,30,31,32)/f/h25-26H

InChI_3D 1S/C22H23FN6O6/c1-8-6-28-14-11(5-22(16(28)10(3)24-8)18(30)25-20(32)26-19(22)31)4-12-15(13(14)23)35-27-17(12)29-9(2)7-34-21(29)33/h4,8-10,16,24H,5-7H2,1-3H3,(H2,25,26,30,31,32)/t8-,9+,10+,16-/m1/s1

AuxInfo 1/1/N:20,21,22,1,12,13,14,16,17,18,3,2,6,4,5,15,7,8,9,10,11,19,35,26,24,25,23,27,28,29,30,31,32,34,33/E:(18,19)(25,26)(30,31)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;s2;;;;;s3;;;;s13;s14;s15;s8s9s12s15;s16;s17;s18;d7;s8s10;s9s10;s16s18;s4s13s15;s7s11s17;d8;d9;d10;d11;s5s23;s11s14;s6;s1;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;s25;s26;/rC:3.2582,-.0685,0;2.5883,-.8108,0;4.2361,-.2775,0;4.5441,-1.2289,0;2.8962,-1.7622,0;3.8741,-1.9713,0;1.5883,-.8097,0;6.8619,.0468,0;5.5761,1.2073,0;7.224,1.7406,0;1.3131,.9519,0;4.9061,.4649,0;5.8299,-2.3893,0;-.3065,.9519,0;6.192,-.6955,0;6.8078,-2.5984,0;;7.1699,-.9046,0;5.884,.2559,0;6.1504,-4.2202,0;.1036,-.9946,0;8.9031,-.663,0;1.2782,-1.7604,0;7.5319,.7892,0;6.2461,1.9497,0;7.4778,-1.856,0;5.522,-1.4379,0;1.0014,0,0;7.1699,-.9046,0;4.5982,1.4163,0;7.894,2.483,0;2.2646,1.2597,0;2.0865,-2.3491,0;.5007,1.5426,0;4.182,-2.9227,0;3.1043,.4073,0;5.094,.9283,0;4.4824,.7303,0;5.3347,-2.4584,0;5.8119,-2.889,0;-.7634,.7488,0;-.5571,1.3846,0;6.3459,-1.1712,0;7.2315,-2.8638,0;-.4893,-.1031,0;7.1879,-.4049,0;5.687,-4.0324,0;6.6138,-4.408,0;5.9626,-4.6836,0;.601,-.9428,0;-.3937,-1.0464,0;.1555,-1.4919,0;8.9721,-1.1582,0;8.8341,-.1678,0;9.3983,-.594,0;8.0209,.6847,0;6.0921,2.4254,0;7.9668,-1.9605,0;

Duplicates CHEMBL5186515_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186515_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186515_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186515_p0.sdf

Formula	C₂₂H₂₃FN₆O₆
MW	486.46
InChIKey	KCYCRSYJESSLRX-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	63
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	12
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	0.17
logP	1.8921
PSA	146.11
MR	135.384
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.6537
PM7_Total_Energy_ev	-6365.61237
PM7_Electronic_Energy_ev	-58406.16992
PM7_Dipole_Debye	8.50411
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.571
PM7_LUMO_Energy_ev	-1.099
PM7_COSMO_Area_square_ang	416.25
PM7_COSMO_Volue_cubic_ang	517.34
PM7_Electron_Affinity_ev	1.099
PM7_Ionization_Energy_ev	8.571
PM7_Energy_Gap_ev	7.472
PM7_Global_Hardness_ev	3.736
PM7_Global_Softness_ev	0.2676659528907923
PM7_Chemical_Potential_ev	-4.835
PM7_Electronigativity_ev	4.835
PM7_Back_Donation_Energy_ev	-0.934
PM7_Electrophilicity_ev	3.128643602783726
OPENEYE_Name	(4~{R},6~{S},7~{S})-17-fluoro-4,6-dimethyl-13-[(4~{S})-4-methyl-2-oxo-oxazolidin-3-yl]spiro[15-oxa-2,5,14-triazatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-1(10),11,13,16-tetraene-8,5'-hexahydropyrimidine]-2',4',6'-trione
SMILES	c1c2c(c(c3c1CC4(C(=O)NC(=O)NC4=O)C5N3CC(NC5C)C)F)onc2N6C(=O)OCC6C
Canonical_SMILES	C[C@H]1N[C@@H](C)[C@H]2N(C1)c1c(CC32C(=O)NC(=O)NC3=O)cc2c(c1F)onc2N1[C@@H](C)COC1=O
InChI	1/C22H23FN6O6/c1-8-6-28-14-11(5-22(16(28)10(3)24-8)18(30)25-20(32)26-19(22)31)4-12-15(13(14)23)35-27-17(12)29-9(2)7-34-21(29)33/h4,8-10,16,24H,5-7H2,1-3H3,(H2,25,26,30,31,32)/f/h25-26H
InChI_3D	1S/C22H23FN6O6/c1-8-6-28-14-11(5-22(16(28)10(3)24-8)18(30)25-20(32)26-19(22)31)4-12-15(13(14)23)35-27-17(12)29-9(2)7-34-21(29)33/h4,8-10,16,24H,5-7H2,1-3H3,(H2,25,26,30,31,32)/t8-,9+,10+,16-/m1/s1
AuxInfo	1/1/N:20,21,22,1,12,13,14,16,17,18,3,2,6,4,5,15,7,8,9,10,11,19,35,26,24,25,23,27,28,29,30,31,32,34,33/E:(18,19)(25,26)(30,31)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;s2;;;;;s3;;;;s13;s14;s15;s8s9s12s15;s16;s17;s18;d7;s8s10;s9s10;s16s18;s4s13s15;s7s11s17;d8;d9;d10;d11;s5s23;s11s14;s6;s1;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;s25;s26;/rC:3.2582,-.0685,0;2.5883,-.8108,0;4.2361,-.2775,0;4.5441,-1.2289,0;2.8962,-1.7622,0;3.8741,-1.9713,0;1.5883,-.8097,0;6.8619,.0468,0;5.5761,1.2073,0;7.224,1.7406,0;1.3131,.9519,0;4.9061,.4649,0;5.8299,-2.3893,0;-.3065,.9519,0;6.192,-.6955,0;6.8078,-2.5984,0;;7.1699,-.9046,0;5.884,.2559,0;6.1504,-4.2202,0;.1036,-.9946,0;8.9031,-.663,0;1.2782,-1.7604,0;7.5319,.7892,0;6.2461,1.9497,0;7.4778,-1.856,0;5.522,-1.4379,0;1.0014,0,0;7.1699,-.9046,0;4.5982,1.4163,0;7.894,2.483,0;2.2646,1.2597,0;2.0865,-2.3491,0;.5007,1.5426,0;4.182,-2.9227,0;3.1043,.4073,0;5.094,.9283,0;4.4824,.7303,0;5.3347,-2.4584,0;5.8119,-2.889,0;-.7634,.7488,0;-.5571,1.3846,0;6.3459,-1.1712,0;7.2315,-2.8638,0;-.4893,-.1031,0;7.1879,-.4049,0;5.687,-4.0324,0;6.6138,-4.408,0;5.9626,-4.6836,0;.601,-.9428,0;-.3937,-1.0464,0;.1555,-1.4919,0;8.9721,-1.1582,0;8.8341,-.1678,0;9.3983,-.594,0;8.0209,.6847,0;6.0921,2.4254,0;7.9668,-1.9605,0;
Duplicates	CHEMBL5186515_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186515_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186515_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186515_p0.sdf