CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189511 (2531597)

Formula C₂₁H₁₉FN₆O₆

MW 470.42

InChIKey XSRPRSOSXOEWCN-DVIAZDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 58

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 12

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP 0.7

logP 1.9386

PSA 152.69

MR 121.694

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.47267

PM7_Total_Energy_ev -6187.5321

PM7_Electronic_Energy_ev -54361.93019

PM7_Dipole_Debye 8.33605

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.679

PM7_LUMO_Energy_ev -1.308

PM7_COSMO_Area_square_ang 409.23

PM7_COSMO_Volue_cubic_ang 491.99

PM7_Electron_Affinity_ev 1.308

PM7_Ionization_Energy_ev 8.679

PM7_Energy_Gap_ev 7.371

PM7_Global_Hardness_ev 3.6855

PM7_Global_Softness_ev 0.271333604666938

PM7_Chemical_Potential_ev -4.9935

PM7_Electronigativity_ev 4.9935

PM7_Back_Donation_Energy_ev -0.921375

PM7_Electrophilicity_ev 3.382857448107448

OPENEYE_Name (4~{R},6~{S},7~{S})-17-fluoro-4,6-dimethyl-13-(5-methyl-1,3,4-oxadiazol-2-yl)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)onc2c6nnc(o6)C

Canonical_SMILES C[C@H]1O[C@@H](C)[C@H]2N(C1)c1c(CC32C(=O)NC(=O)NC3=O)cc2c(c1F)onc2c1nnc(o1)C

InChI 1/C21H19FN6O6/c1-7-6-28-14-10(4-11-13(17-26-25-9(3)33-17)27-34-15(11)12(14)22)5-21(16(28)8(2)32-7)18(29)23-20(31)24-19(21)30/h4,7-8,16H,5-6H2,1-3H3,(H2,23,24,29,30,31)/f/h23-24H

InChI_3D 1S/C21H19FN6O6/c1-7-6-28-14-10(4-11-13(17-26-25-9(3)33-17)27-34-15(11)12(14)22)5-21(16(28)8(2)32-7)18(29)23-20(31)24-19(21)30/h4,7-8,16H,5-6H2,1-3H3,(H2,23,24,29,30,31)/t7-,8+,16-/m1/s1

AuxInfo 1/1/N:20,21,19,1,13,14,16,17,9,3,2,6,7,4,5,15,8,10,11,12,18,34,25,26,24,23,22,27,28,29,30,33,32,31/E:(18,19)(23,24)(29,30)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOFHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;s2;s7;;;;;s3;;;s14;s15;s10s11s13s15;s9;s16;s17;d7;d8;d9s23;s10s12;s11s12;s4s14s15;d10;d11;d12;s5s22;s8s9;s16s17;s6;s1;s13;s13;s14;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s25;s26;/rC:.7631,2.125,0;1.2618,1.2583,0;1.2643,2.9904,0;2.2643,2.989,0;2.2618,1.2569,0;2.7631,2.1222,0;.9515,.3077,0;;-1.6198,0,0;1.7679,5.5877,0;.2667,4.7238,0;.2691,6.4559,0;.7655,3.8571,0;3.7655,3.8529,0;2.2667,4.721,0;4.2667,4.7182,0;2.7679,5.5863,0;1.2667,4.7224,0;-2.571,.3086,0;5.6088,5.8412,0;3.0742,7.3093,0;1.7597,-.2812,0;-.3118,-.9518,0;-1.3133,-.9518,0;1.2691,6.4545,0;-.2321,5.5905,0;2.7655,3.8543,0;2.7679,5.5863,0;-.2345,3.8585,0;-.2297,7.3226,0;2.5695,.3054,0;-.8125,.5908,0;3.7679,5.5849,0;3.7631,2.1208,0;.2631,2.1257,0;.3829,4.179,0;.382,3.5362,0;3.678,3.3606,0;4.2351,3.6812,0;2.0161,4.2883,0;4.6493,4.3963,0;2.2983,5.758,0;-2.4167,.7842,0;-2.7253,-.167,0;-3.0466,.4629,0;5.9297,5.4577,0;5.288,6.2247,0;5.9923,6.1621,0;2.5819,7.3968,0;3.5665,7.2218,0;3.1617,7.8016,0;1.5197,6.8871,0;-.7321,5.5912,0;

Duplicates CHEMBL5189511

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189511.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189511.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189511.sdf

Formula	C₂₁H₁₉FN₆O₆
MW	470.42
InChIKey	XSRPRSOSXOEWCN-DVIAZDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	58
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	12
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	0.7
logP	1.9386
PSA	152.69
MR	121.694
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.47267
PM7_Total_Energy_ev	-6187.5321
PM7_Electronic_Energy_ev	-54361.93019
PM7_Dipole_Debye	8.33605
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.679
PM7_LUMO_Energy_ev	-1.308
PM7_COSMO_Area_square_ang	409.23
PM7_COSMO_Volue_cubic_ang	491.99
PM7_Electron_Affinity_ev	1.308
PM7_Ionization_Energy_ev	8.679
PM7_Energy_Gap_ev	7.371
PM7_Global_Hardness_ev	3.6855
PM7_Global_Softness_ev	0.271333604666938
PM7_Chemical_Potential_ev	-4.9935
PM7_Electronigativity_ev	4.9935
PM7_Back_Donation_Energy_ev	-0.921375
PM7_Electrophilicity_ev	3.382857448107448
OPENEYE_Name	(4~{R},6~{S},7~{S})-17-fluoro-4,6-dimethyl-13-(5-methyl-1,3,4-oxadiazol-2-yl)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)onc2c6nnc(o6)C
Canonical_SMILES	C[C@H]1O[C@@H](C)[C@H]2N(C1)c1c(CC32C(=O)NC(=O)NC3=O)cc2c(c1F)onc2c1nnc(o1)C
InChI	1/C21H19FN6O6/c1-7-6-28-14-10(4-11-13(17-26-25-9(3)33-17)27-34-15(11)12(14)22)5-21(16(28)8(2)32-7)18(29)23-20(31)24-19(21)30/h4,7-8,16H,5-6H2,1-3H3,(H2,23,24,29,30,31)/f/h23-24H
InChI_3D	1S/C21H19FN6O6/c1-7-6-28-14-10(4-11-13(17-26-25-9(3)33-17)27-34-15(11)12(14)22)5-21(16(28)8(2)32-7)18(29)23-20(31)24-19(21)30/h4,7-8,16H,5-6H2,1-3H3,(H2,23,24,29,30,31)/t7-,8+,16-/m1/s1
AuxInfo	1/1/N:20,21,19,1,13,14,16,17,9,3,2,6,7,4,5,15,8,10,11,12,18,34,25,26,24,23,22,27,28,29,30,33,32,31/E:(18,19)(23,24)(29,30)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOFHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;s2;s7;;;;;s3;;;s14;s15;s10s11s13s15;s9;s16;s17;d7;d8;d9s23;s10s12;s11s12;s4s14s15;d10;d11;d12;s5s22;s8s9;s16s17;s6;s1;s13;s13;s14;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s25;s26;/rC:.7631,2.125,0;1.2618,1.2583,0;1.2643,2.9904,0;2.2643,2.989,0;2.2618,1.2569,0;2.7631,2.1222,0;.9515,.3077,0;;-1.6198,0,0;1.7679,5.5877,0;.2667,4.7238,0;.2691,6.4559,0;.7655,3.8571,0;3.7655,3.8529,0;2.2667,4.721,0;4.2667,4.7182,0;2.7679,5.5863,0;1.2667,4.7224,0;-2.571,.3086,0;5.6088,5.8412,0;3.0742,7.3093,0;1.7597,-.2812,0;-.3118,-.9518,0;-1.3133,-.9518,0;1.2691,6.4545,0;-.2321,5.5905,0;2.7655,3.8543,0;2.7679,5.5863,0;-.2345,3.8585,0;-.2297,7.3226,0;2.5695,.3054,0;-.8125,.5908,0;3.7679,5.5849,0;3.7631,2.1208,0;.2631,2.1257,0;.3829,4.179,0;.382,3.5362,0;3.678,3.3606,0;4.2351,3.6812,0;2.0161,4.2883,0;4.6493,4.3963,0;2.2983,5.758,0;-2.4167,.7842,0;-2.7253,-.167,0;-3.0466,.4629,0;5.9297,5.4577,0;5.288,6.2247,0;5.9923,6.1621,0;2.5819,7.3968,0;3.5665,7.2218,0;3.1617,7.8016,0;1.5197,6.8871,0;-.7321,5.5912,0;
Duplicates	CHEMBL5189511
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189511.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189511.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189511.sdf