CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187780 (2529716)

Formula C₂₂H₂₁FN₆O₇

MW 500.44

InChIKey BGENMOHRFLHIQU-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 62

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 13

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 0.62

logP 1.8506

PSA 161.92

MR 127.237

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.91163

PM7_Total_Energy_ev -6632.50913

PM7_Electronic_Energy_ev -58624.97673

PM7_Dipole_Debye 4.51978

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.614

PM7_LUMO_Energy_ev -1.052

PM7_COSMO_Area_square_ang 441.75

PM7_COSMO_Volue_cubic_ang 524.73

PM7_Electron_Affinity_ev 1.052

PM7_Ionization_Energy_ev 8.614

PM7_Energy_Gap_ev 7.562

PM7_Global_Hardness_ev 3.781

PM7_Global_Softness_ev 0.2644802962179318

PM7_Chemical_Potential_ev -4.833

PM7_Electronigativity_ev 4.833

PM7_Back_Donation_Energy_ev -0.94525

PM7_Electrophilicity_ev 3.088850700872785

OPENEYE_Name (4~{R},6~{S},7~{S})-17-fluoro-4,6-dimethyl-13-[(5-methyl-1,3,4-oxadiazol-2-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)onc2OCc6nnc(o6)C

Canonical_SMILES C[C@H]1O[C@@H](C)[C@H]2N(C1)c1c(CC32C(=O)NC(=O)NC3=O)cc2c(c1F)onc2OCc1nnc(o1)C

InChI 1/C22H21FN6O7/c1-8-6-29-15-11(5-22(17(29)9(2)34-8)19(30)24-21(32)25-20(22)31)4-12-16(14(15)23)36-28-18(12)33-7-13-27-26-10(3)35-13/h4,8-9,17H,5-7H2,1-3H3,(H2,24,25,30,31,32)/f/h24-25H

InChI_3D 1S/C22H21FN6O7/c1-8-6-29-15-11(5-22(17(29)9(2)34-8)19(30)24-21(32)25-20(22)31)4-12-16(14(15)23)36-28-18(12)33-7-13-27-26-10(3)35-13/h4,8-9,17H,5-7H2,1-3H3,(H2,24,25,30,31,32)/t8-,9+,17-/m1/s1

AuxInfo 1/1/N:20,21,19,1,13,14,22,16,17,8,3,2,9,6,4,5,15,7,10,11,12,18,36,26,27,24,25,23,28,29,30,31,35,34,33,32/E:(19,20)(24,25)(30,31)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOFHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;s2;;;;;;s3;;;s14;s15;s10s11s13s15;s8;s16;s17;s9;d7;d8;d9s24;s10s12;s11s12;s4s14s15;d10;d11;d12;s5s23;s8s9;s16s17;s7s22;s6;s1;s13;s13;s14;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s26;s27;/rC:-3.908,-2.1362,0;-4.7173,-1.5487,0;-4.0121,-3.1308,0;-4.9255,-3.5379,0;-5.6306,-1.9559,0;-5.7347,-2.9504,0;-4.8222,-.5543,0;;-1.6198,0,0;-3.4111,-5.7073,0;-2.3936,-4.3057,0;-1.6885,-5.8877,0;-3.2029,-3.7182,0;-5.943,-4.9395,0;-4.2204,-5.1199,0;-6.0471,-5.9341,0;-4.3245,-6.1145,0;-3.307,-4.7128,0;.9515,.3077,0;-7.7295,-5.4524,0;-3.9004,-7.8123,0;-2.571,.3086,0;-5.8004,-.3468,0;-.3118,-.9518,0;-1.3133,-.9518,0;-2.6018,-6.2948,0;-1.5843,-4.8931,0;-5.0296,-4.5324,0;-4.3245,-6.1145,0;-2.2895,-3.3111,0;-.8792,-6.4751,0;-6.3001,-1.213,0;-.8125,.5908,0;-5.2378,-6.5216,0;-3.5222,.6173,0;-6.6481,-3.3575,0;-3.4513,-1.9326,0;-2.7222,-3.8558,0;-2.9839,-3.2687,0;-6.0641,-4.4545,0;-6.4418,-4.9746,0;-4.677,-5.3234,0;-6.2661,-6.3836,0;-3.8257,-6.0794,0;1.1053,-.1681,0;.7976,.7834,0;1.4272,.4615,0;-7.5919,-4.9718,0;-7.8671,-5.9331,0;-8.2102,-5.3148,0;-4.3855,-7.9335,0;-3.4153,-7.6911,0;-3.7792,-8.2974,0;-2.4167,.7842,0;-2.7253,-.167,0;-2.6539,-6.7921,0;-1.1276,-4.6896,0;

Duplicates CHEMBL5187780

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187780.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187780.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187780.sdf

Formula	C₂₂H₂₁FN₆O₇
MW	500.44
InChIKey	BGENMOHRFLHIQU-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	62
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	13
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	0.62
logP	1.8506
PSA	161.92
MR	127.237
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.91163
PM7_Total_Energy_ev	-6632.50913
PM7_Electronic_Energy_ev	-58624.97673
PM7_Dipole_Debye	4.51978
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.614
PM7_LUMO_Energy_ev	-1.052
PM7_COSMO_Area_square_ang	441.75
PM7_COSMO_Volue_cubic_ang	524.73
PM7_Electron_Affinity_ev	1.052
PM7_Ionization_Energy_ev	8.614
PM7_Energy_Gap_ev	7.562
PM7_Global_Hardness_ev	3.781
PM7_Global_Softness_ev	0.2644802962179318
PM7_Chemical_Potential_ev	-4.833
PM7_Electronigativity_ev	4.833
PM7_Back_Donation_Energy_ev	-0.94525
PM7_Electrophilicity_ev	3.088850700872785
OPENEYE_Name	(4~{R},6~{S},7~{S})-17-fluoro-4,6-dimethyl-13-[(5-methyl-1,3,4-oxadiazol-2-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)onc2OCc6nnc(o6)C
Canonical_SMILES	C[C@H]1O[C@@H](C)[C@H]2N(C1)c1c(CC32C(=O)NC(=O)NC3=O)cc2c(c1F)onc2OCc1nnc(o1)C
InChI	1/C22H21FN6O7/c1-8-6-29-15-11(5-22(17(29)9(2)34-8)19(30)24-21(32)25-20(22)31)4-12-16(14(15)23)36-28-18(12)33-7-13-27-26-10(3)35-13/h4,8-9,17H,5-7H2,1-3H3,(H2,24,25,30,31,32)/f/h24-25H
InChI_3D	1S/C22H21FN6O7/c1-8-6-29-15-11(5-22(17(29)9(2)34-8)19(30)24-21(32)25-20(22)31)4-12-16(14(15)23)36-28-18(12)33-7-13-27-26-10(3)35-13/h4,8-9,17H,5-7H2,1-3H3,(H2,24,25,30,31,32)/t8-,9+,17-/m1/s1
AuxInfo	1/1/N:20,21,19,1,13,14,22,16,17,8,3,2,9,6,4,5,15,7,10,11,12,18,36,26,27,24,25,23,28,29,30,31,35,34,33,32/E:(19,20)(24,25)(30,31)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOFHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;s2;;;;;;s3;;;s14;s15;s10s11s13s15;s8;s16;s17;s9;d7;d8;d9s24;s10s12;s11s12;s4s14s15;d10;d11;d12;s5s23;s8s9;s16s17;s7s22;s6;s1;s13;s13;s14;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s26;s27;/rC:-3.908,-2.1362,0;-4.7173,-1.5487,0;-4.0121,-3.1308,0;-4.9255,-3.5379,0;-5.6306,-1.9559,0;-5.7347,-2.9504,0;-4.8222,-.5543,0;;-1.6198,0,0;-3.4111,-5.7073,0;-2.3936,-4.3057,0;-1.6885,-5.8877,0;-3.2029,-3.7182,0;-5.943,-4.9395,0;-4.2204,-5.1199,0;-6.0471,-5.9341,0;-4.3245,-6.1145,0;-3.307,-4.7128,0;.9515,.3077,0;-7.7295,-5.4524,0;-3.9004,-7.8123,0;-2.571,.3086,0;-5.8004,-.3468,0;-.3118,-.9518,0;-1.3133,-.9518,0;-2.6018,-6.2948,0;-1.5843,-4.8931,0;-5.0296,-4.5324,0;-4.3245,-6.1145,0;-2.2895,-3.3111,0;-.8792,-6.4751,0;-6.3001,-1.213,0;-.8125,.5908,0;-5.2378,-6.5216,0;-3.5222,.6173,0;-6.6481,-3.3575,0;-3.4513,-1.9326,0;-2.7222,-3.8558,0;-2.9839,-3.2687,0;-6.0641,-4.4545,0;-6.4418,-4.9746,0;-4.677,-5.3234,0;-6.2661,-6.3836,0;-3.8257,-6.0794,0;1.1053,-.1681,0;.7976,.7834,0;1.4272,.4615,0;-7.5919,-4.9718,0;-7.8671,-5.9331,0;-8.2102,-5.3148,0;-4.3855,-7.9335,0;-3.4153,-7.6911,0;-3.7792,-8.2974,0;-2.4167,.7842,0;-2.7253,-.167,0;-2.6539,-6.7921,0;-1.1276,-4.6896,0;
Duplicates	CHEMBL5187780
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187780.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187780.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187780.sdf