CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187098 (2528990)

Formula C₂₃H₂₆FN₅O₆

MW 487.49

InChIKey JQWNZOLAJUUPJL-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 66

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 0.14

logP 1.6063

PSA 137.24

MR 134.085

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -198.80252

PM7_Total_Energy_ev -6343.23495

PM7_Electronic_Energy_ev -58649.36514

PM7_Dipole_Debye 3.31824

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.184

PM7_LUMO_Energy_ev -0.95

PM7_COSMO_Area_square_ang 430.3

PM7_COSMO_Volue_cubic_ang 531.75

PM7_Electron_Affinity_ev 0.95

PM7_Ionization_Energy_ev 8.184

PM7_Energy_Gap_ev 7.234

PM7_Global_Hardness_ev 3.617

PM7_Global_Softness_ev 0.2764722145424385

PM7_Chemical_Potential_ev -4.567

PM7_Electronigativity_ev 4.567

PM7_Back_Donation_Energy_ev -0.90425

PM7_Electrophilicity_ev 2.8832580868122752

OPENEYE_Name (4~{R},6~{S},7~{S})-17-fluoro-13-[(3~{R})-3-hydroxy-3-methyl-pyrrolidin-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)(C)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@@](C1)(C)O

InChI 1/C23H26FN5O6/c1-10-8-29-15-12(7-23(17(29)11(2)34-10)19(30)25-21(32)26-20(23)31)6-13-16(14(15)24)35-27-18(13)28-5-4-22(3,33)9-28/h6,10-11,17,33H,4-5,7-9H2,1-3H3,(H2,25,26,30,31,32)/f/h25-26H

InChI_3D 1S/C23H26FN5O6/c1-10-8-29-15-12(7-23(17(29)11(2)34-10)19(30)25-21(32)26-20(23)31)6-13-16(14(15)24)35-27-18(13)28-5-4-22(3,33)9-28/h6,10-11,17,33H,4-5,7-9H2,1-3H3,(H2,25,26,30,31,32)/t10-,11+,17-,22-/m1/s1

AuxInfo 1/1/N:21,22,23,12,13,1,11,14,15,17,18,3,2,6,4,5,16,7,8,9,10,20,19,35,25,26,24,28,27,29,30,31,34,33,32/E:(19,20)(25,26)(30,31)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;s2;;;;s3;;s12;;;;s14;s16;s8s9s11s16;s12s15;s17;s18;s20;d7;s8s10;s9s10;s4s14s16;s7s13s15;d8;d9;d10;s5s24;s17s18;s20;s6;s1;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s25;s26;s34;/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;-2.0139,6.307,0;1.3133,.9518,0;-3.2993,5.1461,0;-2.6841,7.0492,0;-3.9695,5.8882,0;-3.6068,4.1946,0;1.0015,0,0;-3.3422,8.6707,0;-5.5159,6.7074,0;2.7127,-.3666,0;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;.8172,-1.7403,0;-.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;-1.572,6.073,0;-1.7066,6.7015,0;1.5638,1.3845,0;1.7697,.7476,0;-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;2.8174,.1223,0;3.2016,-.4713,0;2.6079,-.8555,0;-5.5901,5.0984,0;-5.046,2.5579,0;1.2214,-2.0345,0;

Duplicates CHEMBL5187098

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187098.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187098.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187098.sdf

Formula	C₂₃H₂₆FN₅O₆
MW	487.49
InChIKey	JQWNZOLAJUUPJL-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	66
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	0.14
logP	1.6063
PSA	137.24
MR	134.085
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-198.80252
PM7_Total_Energy_ev	-6343.23495
PM7_Electronic_Energy_ev	-58649.36514
PM7_Dipole_Debye	3.31824
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.184
PM7_LUMO_Energy_ev	-0.95
PM7_COSMO_Area_square_ang	430.3
PM7_COSMO_Volue_cubic_ang	531.75
PM7_Electron_Affinity_ev	0.95
PM7_Ionization_Energy_ev	8.184
PM7_Energy_Gap_ev	7.234
PM7_Global_Hardness_ev	3.617
PM7_Global_Softness_ev	0.2764722145424385
PM7_Chemical_Potential_ev	-4.567
PM7_Electronigativity_ev	4.567
PM7_Back_Donation_Energy_ev	-0.90425
PM7_Electrophilicity_ev	2.8832580868122752
OPENEYE_Name	(4~{R},6~{S},7~{S})-17-fluoro-13-[(3~{R})-3-hydroxy-3-methyl-pyrrolidin-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)(C)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@@](C1)(C)O
InChI	1/C23H26FN5O6/c1-10-8-29-15-12(7-23(17(29)11(2)34-10)19(30)25-21(32)26-20(23)31)6-13-16(14(15)24)35-27-18(13)28-5-4-22(3,33)9-28/h6,10-11,17,33H,4-5,7-9H2,1-3H3,(H2,25,26,30,31,32)/f/h25-26H
InChI_3D	1S/C23H26FN5O6/c1-10-8-29-15-12(7-23(17(29)11(2)34-10)19(30)25-21(32)26-20(23)31)6-13-16(14(15)24)35-27-18(13)28-5-4-22(3,33)9-28/h6,10-11,17,33H,4-5,7-9H2,1-3H3,(H2,25,26,30,31,32)/t10-,11+,17-,22-/m1/s1
AuxInfo	1/1/N:21,22,23,12,13,1,11,14,15,17,18,3,2,6,4,5,16,7,8,9,10,20,19,35,25,26,24,28,27,29,30,31,34,33,32/E:(19,20)(25,26)(30,31)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;s2;;;;s3;;s12;;;;s14;s16;s8s9s11s16;s12s15;s17;s18;s20;d7;s8s10;s9s10;s4s14s16;s7s13s15;d8;d9;d10;s5s24;s17s18;s20;s6;s1;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s25;s26;s34;/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;-2.0139,6.307,0;1.3133,.9518,0;-3.2993,5.1461,0;-2.6841,7.0492,0;-3.9695,5.8882,0;-3.6068,4.1946,0;1.0015,0,0;-3.3422,8.6707,0;-5.5159,6.7074,0;2.7127,-.3666,0;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;.8172,-1.7403,0;-.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;-1.572,6.073,0;-1.7066,6.7015,0;1.5638,1.3845,0;1.7697,.7476,0;-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;2.8174,.1223,0;3.2016,-.4713,0;2.6079,-.8555,0;-5.5901,5.0984,0;-5.046,2.5579,0;1.2214,-2.0345,0;
Duplicates	CHEMBL5187098
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187098.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187098.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187098.sdf