CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193415 (2535912)

Formula C₂₂H₂₄FN₅O₆

MW 473.46

InChIKey PVUVIUPGXCPBQR-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 63

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 11

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -0.25

logP 1.2162

PSA 137.24

MR 129.24

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -188.79608

PM7_Total_Energy_ev -6193.0688

PM7_Electronic_Energy_ev -56155.24278

PM7_Dipole_Debye 3.21156

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.21

PM7_LUMO_Energy_ev -0.96

PM7_COSMO_Area_square_ang 413.28

PM7_COSMO_Volue_cubic_ang 508.71

PM7_Electron_Affinity_ev 0.96

PM7_Ionization_Energy_ev 8.21

PM7_Energy_Gap_ev 7.25

PM7_Global_Hardness_ev 3.625

PM7_Global_Softness_ev 0.27586206896551724

PM7_Chemical_Potential_ev -4.585

PM7_Electronigativity_ev 4.585

PM7_Back_Donation_Energy_ev -0.90625

PM7_Electrophilicity_ev 2.8996172413793104

OPENEYE_Name (4~{R},6~{S},7~{S})-17-fluoro-13-[(3~{R})-3-hydroxypyrrolidin-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)O

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)O

InChI 1/C22H24FN5O6/c1-9-7-28-15-11(5-13-16(14(15)23)34-26-18(13)27-4-3-12(29)8-27)6-22(17(28)10(2)33-9)19(30)24-21(32)25-20(22)31/h5,9-10,12,17,29H,3-4,6-8H2,1-2H3,(H2,24,25,30,31,32)/f/h24-25H

InChI_3D 1S/C22H24FN5O6/c1-9-7-28-15-11(5-13-16(14(15)23)34-26-18(13)27-4-3-12(29)8-27)6-22(17(28)10(2)33-9)19(30)24-21(32)25-20(22)31/h5,9-10,12,17,29H,3-4,6-8H2,1-2H3,(H2,24,25,30,31,32)/t9-,10+,12-,17-/m1/s1

AuxInfo 1/1/N:21,22,12,13,1,11,15,14,18,19,3,17,2,6,4,5,16,7,8,9,10,20,34,24,25,23,27,26,33,28,29,30,32,31/E:(19,20)(24,25)(30,31)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHH/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;s17;s6;s1;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s24;s25;s33;/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;2.7127,-.3666,0;-.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;-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;2.8664,-.8424,0;

Duplicates CHEMBL5193415;CHEMBL5201644

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193415.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193415.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193415.sdf

Formula	C₂₂H₂₄FN₅O₆
MW	473.46
InChIKey	PVUVIUPGXCPBQR-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	63
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	11
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-0.25
logP	1.2162
PSA	137.24
MR	129.24
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-188.79608
PM7_Total_Energy_ev	-6193.0688
PM7_Electronic_Energy_ev	-56155.24278
PM7_Dipole_Debye	3.21156
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.21
PM7_LUMO_Energy_ev	-0.96
PM7_COSMO_Area_square_ang	413.28
PM7_COSMO_Volue_cubic_ang	508.71
PM7_Electron_Affinity_ev	0.96
PM7_Ionization_Energy_ev	8.21
PM7_Energy_Gap_ev	7.25
PM7_Global_Hardness_ev	3.625
PM7_Global_Softness_ev	0.27586206896551724
PM7_Chemical_Potential_ev	-4.585
PM7_Electronigativity_ev	4.585
PM7_Back_Donation_Energy_ev	-0.90625
PM7_Electrophilicity_ev	2.8996172413793104
OPENEYE_Name	(4~{R},6~{S},7~{S})-17-fluoro-13-[(3~{R})-3-hydroxypyrrolidin-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)O
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)O
InChI	1/C22H24FN5O6/c1-9-7-28-15-11(5-13-16(14(15)23)34-26-18(13)27-4-3-12(29)8-27)6-22(17(28)10(2)33-9)19(30)24-21(32)25-20(22)31/h5,9-10,12,17,29H,3-4,6-8H2,1-2H3,(H2,24,25,30,31,32)/f/h24-25H
InChI_3D	1S/C22H24FN5O6/c1-9-7-28-15-11(5-13-16(14(15)23)34-26-18(13)27-4-3-12(29)8-27)6-22(17(28)10(2)33-9)19(30)24-21(32)25-20(22)31/h5,9-10,12,17,29H,3-4,6-8H2,1-2H3,(H2,24,25,30,31,32)/t9-,10+,12-,17-/m1/s1
AuxInfo	1/1/N:21,22,12,13,1,11,15,14,18,19,3,17,2,6,4,5,16,7,8,9,10,20,34,24,25,23,27,26,33,28,29,30,32,31/E:(19,20)(24,25)(30,31)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHH/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;s17;s6;s1;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s24;s25;s33;/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;2.7127,-.3666,0;-.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;-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;2.8664,-.8424,0;
Duplicates	CHEMBL5193415;CHEMBL5201644
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193415.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193415.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193415.sdf