CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186061 (2527884)

Formula C₂₃H₂₃FN₆O₅

MW 482.47

InChIKey SQJWPXKUJFKAQG-PJQSKVNONA-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 2

Chiral_Centers 4

ONatoms 11

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 0.32

logP 1.99508

PSA 140.8

MR 132.634

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.86955

PM7_Total_Energy_ev -6192.68932

PM7_Electronic_Energy_ev -56509.676

PM7_Dipole_Debye 6.54902

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.39

PM7_LUMO_Energy_ev -1.052

PM7_COSMO_Area_square_ang 429.75

PM7_COSMO_Volue_cubic_ang 525.81

PM7_Electron_Affinity_ev 1.052

PM7_Ionization_Energy_ev 8.39

PM7_Energy_Gap_ev 7.338

PM7_Global_Hardness_ev 3.669

PM7_Global_Softness_ev 0.2725538293813028

PM7_Chemical_Potential_ev -4.721

PM7_Electronigativity_ev 4.721

PM7_Back_Donation_Energy_ev -0.91725

PM7_Electrophilicity_ev 3.0373182065958026

OPENEYE_Name (3~{S})-1-[(4~{R},6~{S},7~{S})-17-fluoro-4,6-dimethyl-2',4',6'-trioxo-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]-13-yl]pyrrolidine-3-carbonitrile

SMILES C(#N)C1CCN(C1)c2c3cc4c(c(c3on2)F)N5CC(OC(C5C6(C4)C(=O)NC(=O)NC6=O)C)C

Canonical_SMILES N#C[C@H]1CCN(C1)c1noc2c1cc1CC3(C(=O)NC(=O)NC3=O)[C@@H]3N(c1c2F)C[C@H](O[C@H]3C)C

InChI 1/C23H23FN6O5/c1-10-8-30-16-13(6-23(18(30)11(2)34-10)20(31)26-22(33)27-21(23)32)5-14-17(15(16)24)35-28-19(14)29-4-3-12(7-25)9-29/h5,10-12,18H,3-4,6,8-9H2,1-2H3,(H2,26,27,31,32,33)/f/h26-27H

InChI_3D 1S/C23H23FN6O5/c1-10-8-30-16-13(6-23(18(30)11(2)34-10)20(31)26-22(33)27-21(23)32)5-14-17(15(16)24)35-28-19(14)29-4-3-12(7-25)9-29/h5,10-12,18H,3-4,6,8-9H2,1-2H3,(H2,26,27,31,32,33)/t10-,11+,12-,18-/m1/s1

AuxInfo 1/1/N:22,23,13,14,2,12,1,16,15,19,20,17,4,3,7,5,6,18,8,9,10,11,21,35,24,26,27,25,29,28,30,31,32,34,33/E:(20,21)(26,27)(31,32)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOFHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;d4;s3;s5d6;s3;;;;s4;;s13;;;s1s13s15;;s16;s18;s9s10s12s18;s19;s20;t1;d8;s9s11;s10s11;s5s16s18;s8s14s15;d9;d10;d11;s6s25;s19s20;s7;s2;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;s26;s27;/rC:2.7127,-.3666,0;-1.2885,2.9197,0;-.3106,3.1291,0;-1.9587,3.6619,0;-1.6512,4.6134,0;-.0031,4.0807,0;-.6733,4.8228,0;.4993,2.5426,0;-4.2771,4.9367,0;-3.9144,3.2431,0;-5.5625,3.7758,0;-2.9366,3.4525,0;;-.3065,.9518,0;1.3133,.9518,0;-2.0139,6.307,0;1.0015,0,0;-3.2993,5.1461,0;-2.6841,7.0492,0;-3.9695,5.8882,0;-3.6068,4.1946,0;-3.3422,8.6707,0;-5.5159,6.7074,0;3.6905,-.5761,0;1.3074,3.1316,0;-5.2549,4.7273,0;-4.8922,3.0336,0;-2.3214,5.3555,0;.5008,1.5426,0;-3.9695,5.8882,0;-3.2441,2.5009,0;-6.5403,3.5664,0;.9969,4.0822,0;-3.662,6.8398,0;-.3658,5.7743,0;-1.4423,2.444,0;-3.3602,3.1869,0;-2.7486,2.9892,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-1.572,6.073,0;-1.7066,6.7015,0;.9488,-.4972,0;-2.9641,4.775,0;-2.2605,7.3148,0;-4.2768,5.4938,0;-2.8789,8.8587,0;-3.8055,8.4827,0;-3.5302,9.134,0;-5.2819,7.1493,0;-5.75,6.2656,0;-5.9578,6.9415,0;-5.5901,5.0984,0;-5.046,2.5579,0;

Duplicates CHEMBL5186061

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186061.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186061.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186061.sdf

Formula	C₂₃H₂₃FN₆O₅
MW	482.47
InChIKey	SQJWPXKUJFKAQG-PJQSKVNONA-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	2
Chiral_Centers	4
ONatoms	11
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	0.32
logP	1.99508
PSA	140.8
MR	132.634
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.86955
PM7_Total_Energy_ev	-6192.68932
PM7_Electronic_Energy_ev	-56509.676
PM7_Dipole_Debye	6.54902
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.39
PM7_LUMO_Energy_ev	-1.052
PM7_COSMO_Area_square_ang	429.75
PM7_COSMO_Volue_cubic_ang	525.81
PM7_Electron_Affinity_ev	1.052
PM7_Ionization_Energy_ev	8.39
PM7_Energy_Gap_ev	7.338
PM7_Global_Hardness_ev	3.669
PM7_Global_Softness_ev	0.2725538293813028
PM7_Chemical_Potential_ev	-4.721
PM7_Electronigativity_ev	4.721
PM7_Back_Donation_Energy_ev	-0.91725
PM7_Electrophilicity_ev	3.0373182065958026
OPENEYE_Name	(3~{S})-1-[(4~{R},6~{S},7~{S})-17-fluoro-4,6-dimethyl-2',4',6'-trioxo-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]-13-yl]pyrrolidine-3-carbonitrile
SMILES	C(#N)C1CCN(C1)c2c3cc4c(c(c3on2)F)N5CC(OC(C5C6(C4)C(=O)NC(=O)NC6=O)C)C
Canonical_SMILES	N#C[C@H]1CCN(C1)c1noc2c1cc1CC3(C(=O)NC(=O)NC3=O)[C@@H]3N(c1c2F)C[C@H](O[C@H]3C)C
InChI	1/C23H23FN6O5/c1-10-8-30-16-13(6-23(18(30)11(2)34-10)20(31)26-22(33)27-21(23)32)5-14-17(15(16)24)35-28-19(14)29-4-3-12(7-25)9-29/h5,10-12,18H,3-4,6,8-9H2,1-2H3,(H2,26,27,31,32,33)/f/h26-27H
InChI_3D	1S/C23H23FN6O5/c1-10-8-30-16-13(6-23(18(30)11(2)34-10)20(31)26-22(33)27-21(23)32)5-14-17(15(16)24)35-28-19(14)29-4-3-12(7-25)9-29/h5,10-12,18H,3-4,6,8-9H2,1-2H3,(H2,26,27,31,32,33)/t10-,11+,12-,18-/m1/s1
AuxInfo	1/1/N:22,23,13,14,2,12,1,16,15,19,20,17,4,3,7,5,6,18,8,9,10,11,21,35,24,26,27,25,29,28,30,31,32,34,33/E:(20,21)(26,27)(31,32)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOFHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;d4;s3;s5d6;s3;;;;s4;;s13;;;s1s13s15;;s16;s18;s9s10s12s18;s19;s20;t1;d8;s9s11;s10s11;s5s16s18;s8s14s15;d9;d10;d11;s6s25;s19s20;s7;s2;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;s26;s27;/rC:2.7127,-.3666,0;-1.2885,2.9197,0;-.3106,3.1291,0;-1.9587,3.6619,0;-1.6512,4.6134,0;-.0031,4.0807,0;-.6733,4.8228,0;.4993,2.5426,0;-4.2771,4.9367,0;-3.9144,3.2431,0;-5.5625,3.7758,0;-2.9366,3.4525,0;;-.3065,.9518,0;1.3133,.9518,0;-2.0139,6.307,0;1.0015,0,0;-3.2993,5.1461,0;-2.6841,7.0492,0;-3.9695,5.8882,0;-3.6068,4.1946,0;-3.3422,8.6707,0;-5.5159,6.7074,0;3.6905,-.5761,0;1.3074,3.1316,0;-5.2549,4.7273,0;-4.8922,3.0336,0;-2.3214,5.3555,0;.5008,1.5426,0;-3.9695,5.8882,0;-3.2441,2.5009,0;-6.5403,3.5664,0;.9969,4.0822,0;-3.662,6.8398,0;-.3658,5.7743,0;-1.4423,2.444,0;-3.3602,3.1869,0;-2.7486,2.9892,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-1.572,6.073,0;-1.7066,6.7015,0;.9488,-.4972,0;-2.9641,4.775,0;-2.2605,7.3148,0;-4.2768,5.4938,0;-2.8789,8.8587,0;-3.8055,8.4827,0;-3.5302,9.134,0;-5.2819,7.1493,0;-5.75,6.2656,0;-5.9578,6.9415,0;-5.5901,5.0984,0;-5.046,2.5579,0;
Duplicates	CHEMBL5186061
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186061.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186061.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186061.sdf