CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188968 (2530984)

Formula C₂₃H₂₄FN₅O₇

MW 501.47

InChIKey QFYBJOWAFIYFNI-PLJOYGPPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 65

Rotat_Bonds 3

Unbranched_Chain 2

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 2

XLogP3 0

XLogP -0.58

logP 1.4239

PSA 152.1

MR 133.959

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -227.96596

PM7_Total_Energy_ev -6611.38597

PM7_Electronic_Energy_ev -59479.64093

PM7_Dipole_Debye 7.2202

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.626

PM7_LUMO_Energy_ev -1.095

PM7_COSMO_Area_square_ang 444.8

PM7_COSMO_Volue_cubic_ang 537.84

PM7_Electron_Affinity_ev 1.095

PM7_Ionization_Energy_ev 8.626

PM7_Energy_Gap_ev 7.531

PM7_Global_Hardness_ev 3.7655

PM7_Global_Softness_ev 0.2655689815429558

PM7_Chemical_Potential_ev -4.8605

PM7_Electronigativity_ev 4.8605

PM7_Back_Donation_Energy_ev -0.941375

PM7_Electrophilicity_ev 3.1369619240472715

OPENEYE_Name (4~{R},6~{S},7~{S})-17-fluoro-4,6-dimethyl-13-[[(3~{S})-5-oxopyrrolidin-3-yl]methoxy]spiro[5,15-dioxa-2,14-diazatetracyclo[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(OC5C)C)F)onc2OCC6CC(=O)NC6

Canonical_SMILES C[C@H]1O[C@@H](C)[C@H]2N(C1)c1c(CC32C(=O)NC(=O)NC3=O)cc2c(c1F)onc2OC[C@@H]1CNC(=O)C1

InChI 1/C23H24FN5O7/c1-9-7-29-16-12(5-23(18(29)10(2)35-9)20(31)26-22(33)27-21(23)32)4-13-17(15(16)24)36-28-19(13)34-8-11-3-14(30)25-6-11/h4,9-11,18H,3,5-8H2,1-2H3,(H,25,30)(H2,26,27,31,32,33)/f/h25-27H

InChI_3D 1S/C23H24FN5O7/c1-9-7-29-16-12(5-23(18(29)10(2)35-9)20(31)26-22(33)27-21(23)32)4-13-17(15(16)24)36-28-19(13)34-8-11-3-14(30)25-6-11/h4,9-11,18H,3,5-8H2,1-2H3,(H,25,30)(H2,26,27,31,32,33)/t9-,10+,11+,18-/m1/s1

AuxInfo 1/1/N:21,22,13,1,12,14,15,23,18,19,16,3,2,8,6,4,5,17,7,9,10,11,20,36,27,25,26,24,28,29,30,31,32,35,34,33/E:(20,21)(26,27)(31,32)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;s2;;;;;s3;s8;;;s13s14;;s15;s17;s9s10s12s17;s18;s19;s16;d7;s9s11;s10s11;s8s14;s4s15s17;d8;d9;d10;d11;s5s24;s18s19;s7s23;s6;s1;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s25;s26;s27;/rC:2.3292,-3.5956,0;3.1391,-3.0091,0;2.4321,-4.5903,0;3.345,-4.9985,0;4.052,-3.4173,0;4.1549,-4.412,0;3.2453,-2.0147,0;-.3065,.9518,0;1.828,-7.1661,0;.8122,-5.7632,0;.1051,-7.3444,0;1.6221,-5.1767,0;;1.3133,.9518,0;4.3608,-6.4014,0;1.0015,0,0;2.6379,-6.5796,0;4.4637,-7.3961,0;2.7409,-7.5743,0;1.7251,-6.1714,0;6.1467,-6.9164,0;2.3148,-9.2717,0;2.7127,-.3666,0;4.2237,-1.8084,0;1.018,-7.7526,0;.0022,-6.3497,0;.5008,1.5426,0;3.4479,-5.9932,0;-1.2577,1.2604,0;2.7409,-7.5743,0;.7092,-4.7685,0;-.7048,-7.9309,0;4.7223,-2.6752,0;3.6538,-7.9825,0;2.5032,-1.3444,0;5.0678,-4.8202,0;1.8727,-3.3915,0;1.1413,-5.3138,0;1.4037,-4.727,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;4.4825,-5.9164,0;4.8595,-6.437,0;.9488,-.4972,0;3.0944,-6.7837,0;4.6822,-7.8458,0;2.2422,-7.5386,0;6.0097,-6.4355,0;6.2838,-7.3972,0;6.6276,-6.7793,0;2.7997,-9.3934,0;1.8298,-9.1499,0;2.193,-9.7566,0;2.8174,.1223,0;3.2016,-.4713,0;1.0695,-8.2499,0;-.4542,-6.1456,0;.5,2.0426,0;

Duplicates CHEMBL5188968;CHEMBL5207087

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188968.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188968.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188968.sdf

Formula	C₂₃H₂₄FN₅O₇
MW	501.47
InChIKey	QFYBJOWAFIYFNI-PLJOYGPPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	65
Rotat_Bonds	3
Unbranched_Chain	2
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	2
XLogP3	0
XLogP	-0.58
logP	1.4239
PSA	152.1
MR	133.959
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-227.96596
PM7_Total_Energy_ev	-6611.38597
PM7_Electronic_Energy_ev	-59479.64093
PM7_Dipole_Debye	7.2202
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.626
PM7_LUMO_Energy_ev	-1.095
PM7_COSMO_Area_square_ang	444.8
PM7_COSMO_Volue_cubic_ang	537.84
PM7_Electron_Affinity_ev	1.095
PM7_Ionization_Energy_ev	8.626
PM7_Energy_Gap_ev	7.531
PM7_Global_Hardness_ev	3.7655
PM7_Global_Softness_ev	0.2655689815429558
PM7_Chemical_Potential_ev	-4.8605
PM7_Electronigativity_ev	4.8605
PM7_Back_Donation_Energy_ev	-0.941375
PM7_Electrophilicity_ev	3.1369619240472715
OPENEYE_Name	(4~{R},6~{S},7~{S})-17-fluoro-4,6-dimethyl-13-[[(3~{S})-5-oxopyrrolidin-3-yl]methoxy]spiro[5,15-dioxa-2,14-diazatetracyclo[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(OC5C)C)F)onc2OCC6CC(=O)NC6
Canonical_SMILES	C[C@H]1O[C@@H](C)[C@H]2N(C1)c1c(CC32C(=O)NC(=O)NC3=O)cc2c(c1F)onc2OC[C@@H]1CNC(=O)C1
InChI	1/C23H24FN5O7/c1-9-7-29-16-12(5-23(18(29)10(2)35-9)20(31)26-22(33)27-21(23)32)4-13-17(15(16)24)36-28-19(13)34-8-11-3-14(30)25-6-11/h4,9-11,18H,3,5-8H2,1-2H3,(H,25,30)(H2,26,27,31,32,33)/f/h25-27H
InChI_3D	1S/C23H24FN5O7/c1-9-7-29-16-12(5-23(18(29)10(2)35-9)20(31)26-22(33)27-21(23)32)4-13-17(15(16)24)36-28-19(13)34-8-11-3-14(30)25-6-11/h4,9-11,18H,3,5-8H2,1-2H3,(H,25,30)(H2,26,27,31,32,33)/t9-,10+,11+,18-/m1/s1
AuxInfo	1/1/N:21,22,13,1,12,14,15,23,18,19,16,3,2,8,6,4,5,17,7,9,10,11,20,36,27,25,26,24,28,29,30,31,32,35,34,33/E:(20,21)(26,27)(31,32)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;s2;;;;;s3;s8;;;s13s14;;s15;s17;s9s10s12s17;s18;s19;s16;d7;s9s11;s10s11;s8s14;s4s15s17;d8;d9;d10;d11;s5s24;s18s19;s7s23;s6;s1;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s25;s26;s27;/rC:2.3292,-3.5956,0;3.1391,-3.0091,0;2.4321,-4.5903,0;3.345,-4.9985,0;4.052,-3.4173,0;4.1549,-4.412,0;3.2453,-2.0147,0;-.3065,.9518,0;1.828,-7.1661,0;.8122,-5.7632,0;.1051,-7.3444,0;1.6221,-5.1767,0;;1.3133,.9518,0;4.3608,-6.4014,0;1.0015,0,0;2.6379,-6.5796,0;4.4637,-7.3961,0;2.7409,-7.5743,0;1.7251,-6.1714,0;6.1467,-6.9164,0;2.3148,-9.2717,0;2.7127,-.3666,0;4.2237,-1.8084,0;1.018,-7.7526,0;.0022,-6.3497,0;.5008,1.5426,0;3.4479,-5.9932,0;-1.2577,1.2604,0;2.7409,-7.5743,0;.7092,-4.7685,0;-.7048,-7.9309,0;4.7223,-2.6752,0;3.6538,-7.9825,0;2.5032,-1.3444,0;5.0678,-4.8202,0;1.8727,-3.3915,0;1.1413,-5.3138,0;1.4037,-4.727,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;4.4825,-5.9164,0;4.8595,-6.437,0;.9488,-.4972,0;3.0944,-6.7837,0;4.6822,-7.8458,0;2.2422,-7.5386,0;6.0097,-6.4355,0;6.2838,-7.3972,0;6.6276,-6.7793,0;2.7997,-9.3934,0;1.8298,-9.1499,0;2.193,-9.7566,0;2.8174,.1223,0;3.2016,-.4713,0;1.0695,-8.2499,0;-.4542,-6.1456,0;.5,2.0426,0;
Duplicates	CHEMBL5188968;CHEMBL5207087
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188968.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188968.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188968.sdf