CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192543 (2534939)

Formula C₂₄H₂₅FN₆O₇

MW 528.5

InChIKey NJIOTEUMYMEBMR-PJQSKVNONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 68

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 13

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 0.01

logP 1.7601

PSA 154.39

MR 145.292

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -226.01421

PM7_Total_Energy_ev -6934.09283

PM7_Electronic_Energy_ev -67104.76168

PM7_Dipole_Debye 8.94327

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.786

PM7_LUMO_Energy_ev -1.142

PM7_COSMO_Area_square_ang 439.34

PM7_COSMO_Volue_cubic_ang 566.73

PM7_Electron_Affinity_ev 1.142

PM7_Ionization_Energy_ev 8.786

PM7_Energy_Gap_ev 7.644

PM7_Global_Hardness_ev 3.822

PM7_Global_Softness_ev 0.2616431187859759

PM7_Chemical_Potential_ev -4.964

PM7_Electronigativity_ev 4.964

PM7_Back_Donation_Energy_ev -0.9555

PM7_Electrophilicity_ev 3.223612768184197

OPENEYE_Name (4~{R},6~{S},7~{S})-5-acetyl-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(N(C5C)C(=O)C)C)F)onc2N6C(=O)OCC6C

Canonical_SMILES O=C1NC(=O)C2(C(=O)N1)Cc1cc3c(noc3c(c1N1[C@@H]2[C@H](C)N(C(=O)C)[C@@H](C1)C)F)N1[C@@H](C)COC1=O

InChI 1/C24H25FN6O7/c1-9-7-29-16-13(5-14-17(15(16)25)38-28-19(14)31-10(2)8-37-23(31)36)6-24(18(29)11(3)30(9)12(4)32)20(33)26-22(35)27-21(24)34/h5,9-11,18H,6-8H2,1-4H3,(H2,26,27,33,34,35)/f/h26-27H

InChI_3D 1S/C24H25FN6O7/c1-9-7-29-16-13(5-14-17(15(16)25)38-28-19(14)31-10(2)8-37-23(31)36)6-24(18(29)11(3)30(9)12(4)32)20(33)26-22(35)27-21(24)34/h5,9-11,18H,6-8H2,1-4H3,(H2,26,27,33,34,35)/t9-,10+,11+,18-/m1/s1

AuxInfo 1/1/N:22,23,24,21,1,13,14,15,17,18,19,12,3,2,6,4,5,16,7,8,9,10,11,20,38,26,27,25,28,30,29,35,31,32,33,34,37,36/E:(20,21)(26,27)(33,34)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;s2;;;;;;s3;;;;s14;s15;s16;s8s9s13s16;s12;s17;s18;s19;d7;s8s10;s9s10;s4s14s16;s7s11s18;s12s17s19;d8;d9;d10;d11;d12;s5s25;s11s15;s6;s1;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s26;s27;/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;9.1891,-2.2218,0;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;9.4971,-3.1732,0;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;5.522,-1.4379,0;1.0014,0,0;7.4778,-1.856,0;7.1699,-.9046,0;4.5982,1.4163,0;7.894,2.483,0;2.2646,1.2597,0;9.8591,-1.4794,0;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;9.9728,-3.0192,0;9.651,-3.6489,0;9.0214,-3.3272,0;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;

Duplicates CHEMBL5192543

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192543.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192543.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192543.sdf

Formula	C₂₄H₂₅FN₆O₇
MW	528.5
InChIKey	NJIOTEUMYMEBMR-PJQSKVNONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	68
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	13
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	0.01
logP	1.7601
PSA	154.39
MR	145.292
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-226.01421
PM7_Total_Energy_ev	-6934.09283
PM7_Electronic_Energy_ev	-67104.76168
PM7_Dipole_Debye	8.94327
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.786
PM7_LUMO_Energy_ev	-1.142
PM7_COSMO_Area_square_ang	439.34
PM7_COSMO_Volue_cubic_ang	566.73
PM7_Electron_Affinity_ev	1.142
PM7_Ionization_Energy_ev	8.786
PM7_Energy_Gap_ev	7.644
PM7_Global_Hardness_ev	3.822
PM7_Global_Softness_ev	0.2616431187859759
PM7_Chemical_Potential_ev	-4.964
PM7_Electronigativity_ev	4.964
PM7_Back_Donation_Energy_ev	-0.9555
PM7_Electrophilicity_ev	3.223612768184197
OPENEYE_Name	(4~{R},6~{S},7~{S})-5-acetyl-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(N(C5C)C(=O)C)C)F)onc2N6C(=O)OCC6C
Canonical_SMILES	O=C1NC(=O)C2(C(=O)N1)Cc1cc3c(noc3c(c1N1[C@@H]2[C@H](C)N(C(=O)C)[C@@H](C1)C)F)N1[C@@H](C)COC1=O
InChI	1/C24H25FN6O7/c1-9-7-29-16-13(5-14-17(15(16)25)38-28-19(14)31-10(2)8-37-23(31)36)6-24(18(29)11(3)30(9)12(4)32)20(33)26-22(35)27-21(24)34/h5,9-11,18H,6-8H2,1-4H3,(H2,26,27,33,34,35)/f/h26-27H
InChI_3D	1S/C24H25FN6O7/c1-9-7-29-16-13(5-14-17(15(16)25)38-28-19(14)31-10(2)8-37-23(31)36)6-24(18(29)11(3)30(9)12(4)32)20(33)26-22(35)27-21(24)34/h5,9-11,18H,6-8H2,1-4H3,(H2,26,27,33,34,35)/t9-,10+,11+,18-/m1/s1
AuxInfo	1/1/N:22,23,24,21,1,13,14,15,17,18,19,12,3,2,6,4,5,16,7,8,9,10,11,20,38,26,27,25,28,30,29,35,31,32,33,34,37,36/E:(20,21)(26,27)(33,34)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;s2;;;;;;s3;;;;s14;s15;s16;s8s9s13s16;s12;s17;s18;s19;d7;s8s10;s9s10;s4s14s16;s7s11s18;s12s17s19;d8;d9;d10;d11;d12;s5s25;s11s15;s6;s1;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s26;s27;/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;9.1891,-2.2218,0;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;9.4971,-3.1732,0;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;5.522,-1.4379,0;1.0014,0,0;7.4778,-1.856,0;7.1699,-.9046,0;4.5982,1.4163,0;7.894,2.483,0;2.2646,1.2597,0;9.8591,-1.4794,0;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;9.9728,-3.0192,0;9.651,-3.6489,0;9.0214,-3.3272,0;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;
Duplicates	CHEMBL5192543
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192543.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192543.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192543.sdf