CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197123 (2539974)

Formula C₂₂H₂₃F₂N₅O₅

MW 475.45

InChIKey AUSBALSTRYJYKE-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 62

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.77

logP 2.1934

PSA 117.01

MR 128.129

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -192.73339

PM7_Total_Energy_ev -6349.9205

PM7_Electronic_Energy_ev -56321.45872

PM7_Dipole_Debye 4.47961

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.255

PM7_LUMO_Energy_ev -0.984

PM7_COSMO_Area_square_ang 410.84

PM7_COSMO_Volue_cubic_ang 505.31

PM7_Electron_Affinity_ev 0.984

PM7_Ionization_Energy_ev 8.255

PM7_Energy_Gap_ev 7.271

PM7_Global_Hardness_ev 3.6355

PM7_Global_Softness_ev 0.2750653280154037

PM7_Chemical_Potential_ev -4.6195

PM7_Electronigativity_ev 4.6195

PM7_Back_Donation_Energy_ev -0.908875

PM7_Electrophilicity_ev 2.9349168271214414

OPENEYE_Name (4~{R},6~{S},7~{S})-17-fluoro-13-[(3~{S})-3-fluoropyrrolidin-1-yl]-4,6-dimethyl-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)onc2N6CCC(C6)F

Canonical_SMILES C[C@H]1O[C@@H](C)[C@H]2N(C1)c1c(CC32C(=O)NC(=O)NC3=O)cc2c(c1F)onc2N1CC[C@@H](C1)F

InChI 1/C22H23F2N5O5/c1-9-7-29-15-11(5-13-16(14(15)24)34-27-18(13)28-4-3-12(23)8-28)6-22(17(29)10(2)33-9)19(30)25-21(32)26-20(22)31/h5,9-10,12,17H,3-4,6-8H2,1-2H3,(H2,25,26,30,31,32)/f/h25-26H

InChI_3D 1S/C22H23F2N5O5/c1-9-7-29-15-11(5-13-16(14(15)24)34-27-18(13)28-4-3-12(23)8-28)6-22(17(29)10(2)33-9)19(30)25-21(32)26-20(22)31/h5,9-10,12,17H,3-4,6-8H2,1-2H3,(H2,25,26,30,31,32)/t9-,10+,12+,17-/m1/s1

AuxInfo 1/1/N:21,22,12,13,1,11,15,14,18,19,3,17,2,6,4,5,16,7,8,9,10,20,34,33,24,25,23,27,26,28,29,30,32,31/E:(19,20)(25,26)(30,31)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOFFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;s2;;;;s3;;s12;;;;s12s14;s15;s16;s8s9s11s16;s18;s19;d7;s8s10;s9s10;s4s15s16;s7s13s14;d8;d9;d10;s5s23;s18s19;s6;s17;s1;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s24;s25;/rC:-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;-3.2993,5.1461,0;1.0015,0,0;-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;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;1.9793,-.2095,0;-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;-2.9641,4.775,0;.9488,-.4972,0;-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 CHEMBL5197123

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197123.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197123.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197123.sdf

Formula	C₂₂H₂₃F₂N₅O₅
MW	475.45
InChIKey	AUSBALSTRYJYKE-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	62
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.77
logP	2.1934
PSA	117.01
MR	128.129
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-192.73339
PM7_Total_Energy_ev	-6349.9205
PM7_Electronic_Energy_ev	-56321.45872
PM7_Dipole_Debye	4.47961
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.255
PM7_LUMO_Energy_ev	-0.984
PM7_COSMO_Area_square_ang	410.84
PM7_COSMO_Volue_cubic_ang	505.31
PM7_Electron_Affinity_ev	0.984
PM7_Ionization_Energy_ev	8.255
PM7_Energy_Gap_ev	7.271
PM7_Global_Hardness_ev	3.6355
PM7_Global_Softness_ev	0.2750653280154037
PM7_Chemical_Potential_ev	-4.6195
PM7_Electronigativity_ev	4.6195
PM7_Back_Donation_Energy_ev	-0.908875
PM7_Electrophilicity_ev	2.9349168271214414
OPENEYE_Name	(4~{R},6~{S},7~{S})-17-fluoro-13-[(3~{S})-3-fluoropyrrolidin-1-yl]-4,6-dimethyl-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)onc2N6CCC(C6)F
Canonical_SMILES	C[C@H]1O[C@@H](C)[C@H]2N(C1)c1c(CC32C(=O)NC(=O)NC3=O)cc2c(c1F)onc2N1CC[C@@H](C1)F
InChI	1/C22H23F2N5O5/c1-9-7-29-15-11(5-13-16(14(15)24)34-27-18(13)28-4-3-12(23)8-28)6-22(17(29)10(2)33-9)19(30)25-21(32)26-20(22)31/h5,9-10,12,17H,3-4,6-8H2,1-2H3,(H2,25,26,30,31,32)/f/h25-26H
InChI_3D	1S/C22H23F2N5O5/c1-9-7-29-15-11(5-13-16(14(15)24)34-27-18(13)28-4-3-12(23)8-28)6-22(17(29)10(2)33-9)19(30)25-21(32)26-20(22)31/h5,9-10,12,17H,3-4,6-8H2,1-2H3,(H2,25,26,30,31,32)/t9-,10+,12+,17-/m1/s1
AuxInfo	1/1/N:21,22,12,13,1,11,15,14,18,19,3,17,2,6,4,5,16,7,8,9,10,20,34,33,24,25,23,27,26,28,29,30,32,31/E:(19,20)(25,26)(30,31)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOFFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;s2;;;;s3;;s12;;;;s12s14;s15;s16;s8s9s11s16;s18;s19;d7;s8s10;s9s10;s4s15s16;s7s13s14;d8;d9;d10;s5s23;s18s19;s6;s17;s1;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s24;s25;/rC:-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;-3.2993,5.1461,0;1.0015,0,0;-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;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;1.9793,-.2095,0;-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;-2.9641,4.775,0;.9488,-.4972,0;-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	CHEMBL5197123
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197123.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197123.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197123.sdf