CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199636_p0 (2542618)

Formula C₂₅H₃₃FN₄O₇

MW 520.56

InChIKey ZURKCGPCMFUMMM-LELJVTLKNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 11

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.49

logP 1.1872

PSA 135.38

MR 130.669

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -291.59349

PM7_Total_Energy_ev -6793.69085

PM7_Electronic_Energy_ev -60846.82536

PM7_Dipole_Debye 2.2961

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.843

PM7_LUMO_Energy_ev -1.165

PM7_COSMO_Area_square_ang 502.22

PM7_COSMO_Volue_cubic_ang 605.95

PM7_Electron_Affinity_ev 1.165

PM7_Ionization_Energy_ev 8.843

PM7_Energy_Gap_ev 7.678

PM7_Global_Hardness_ev 3.839

PM7_Global_Softness_ev 0.26048450117218025

PM7_Chemical_Potential_ev -5.004

PM7_Electronigativity_ev 5.004

PM7_Back_Donation_Energy_ev -0.95975

PM7_Electrophilicity_ev 3.261268038551706

OPENEYE_Name ~{N}-[1-[(2~{R},5~{S},6~{R})-5-[(2~{R},3~{R},4~{S},5~{S},6~{R})-5-(dimethylamino)-3,4-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6-methyl-tetrahydropyran-2-yl]-2-oxo-pyrimidin-4-yl]-4-fluoro-benzamide

SMILES c1cc(ccc1C(=O)Nc2ccn(c(=O)n2)C3CCC(C(O3)C)OC4C(C(C(C(O4)C)N(C)C)O)O)F

Canonical_SMILES C[C@H]1O[C@H](CC[C@@H]1O[C@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)N(C)C)n1ccc(nc1=O)NC(=O)c1ccc(cc1)F

InChI 1/C25H33FN4O7/c1-13-17(37-24-22(32)21(31)20(29(3)4)14(2)36-24)9-10-19(35-13)30-12-11-18(28-25(30)34)27-23(33)15-5-7-16(26)8-6-15/h5-8,11-14,17,19-22,24,31-32H,9-10H2,1-4H3,(H,27,28,33,34)/f/h27H

InChI_3D 1S/C25H33FN4O7/c1-13-17(37-24-22(32)21(31)20(29(3)4)14(2)36-24)9-10-19(35-13)30-12-11-18(28-25(30)34)27-23(33)15-5-7-16(26)8-6-15/h5-8,11-14,17,19-22,24,31-32H,9-10H2,1-4H3,(H,27,28,33,34)/t13-,14-,17+,19-,20-,21+,22-,24-/m1/s1

AuxInfo 1/1/N:23,22,24,25,1,2,3,4,12,13,7,8,19,18,5,6,15,9,20,14,16,17,11,21,10,37,28,26,29,27,34,35,31,30,32,33,36/E:(3,4)(5,6)(7,8)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;s5;;s12;;s12;s14;s16;s14;s15;s13;s17;s18;s19;;;d9s10;s8s10s20;s9s11;s14s24s25;d10;d11;s19s20;s18s21;s16;s17;s15s21;s6;s1;s2;s3;s4;s7;s8;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s28;s34;s35;/rC:2.6009,-3.4951,0;.8659,-3.4951,0;2.6009,-4.5003,0;.8659,-4.5003,0;1.7334,-2.9976,0;1.7334,-5.008,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;1.7334,-1.9976,0;2.4991,3.8528,0;1.857,3.0861,0;3.4547,9.0834,0;2.1616,4.7941,0;2.4692,9.2532,0;1.825,8.4884,0;3.7995,8.1392,0;1.172,4.9706,0;.8674,3.2626,0;2.1697,7.5441,0;5.3124,9.0187,0;-.3383,5.8546,0;4.3141,11.3359,0;2.5821,11.3309,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;3.4496,10.8334,0;2.6023,1.5026,0;2.5994,-1.4976,0;.5199,4.2058,0;3.1587,7.3647,0;.9536,10.1282,0;.3094,7.6133,0;2.1668,6.5441,0;1.7334,-6.008,0;3.0336,-3.2445,0;.4333,-3.2445,0;3.0347,-4.749,0;.4322,-4.749,0;-.4327,-.2506,0;-.4337,1.2538,0;2.9328,4.1015,0;2.8201,3.4694,0;2.29,2.8361,0;1.6855,2.6164,0;3.947,9.1712,0;2.6544,4.879,0;2.6393,9.7234,0;1.5039,8.8717,0;4.1227,7.7577,0;1.3449,5.4398,0;.3752,3.1748,0;1.6772,7.4578,0;5.5637,8.5864,0;5.7447,9.2699,0;5.0611,9.4509,0;-.5909,5.423,0;-.0858,6.2861,0;-.7698,6.1071,0;4.5654,10.9037,0;4.0629,11.7682,0;4.7464,11.5872,0;2.8308,11.7646,0;2.3334,10.8971,0;2.1484,11.5796,0;.4344,-1.7476,0;.5206,9.8782,0;-.1236,7.8633,0;

Duplicates CHEMBL5199636_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199636_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199636_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199636_p0.sdf

Formula	C₂₅H₃₃FN₄O₇
MW	520.56
InChIKey	ZURKCGPCMFUMMM-LELJVTLKNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	11
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.49
logP	1.1872
PSA	135.38
MR	130.669
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-291.59349
PM7_Total_Energy_ev	-6793.69085
PM7_Electronic_Energy_ev	-60846.82536
PM7_Dipole_Debye	2.2961
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.843
PM7_LUMO_Energy_ev	-1.165
PM7_COSMO_Area_square_ang	502.22
PM7_COSMO_Volue_cubic_ang	605.95
PM7_Electron_Affinity_ev	1.165
PM7_Ionization_Energy_ev	8.843
PM7_Energy_Gap_ev	7.678
PM7_Global_Hardness_ev	3.839
PM7_Global_Softness_ev	0.26048450117218025
PM7_Chemical_Potential_ev	-5.004
PM7_Electronigativity_ev	5.004
PM7_Back_Donation_Energy_ev	-0.95975
PM7_Electrophilicity_ev	3.261268038551706
OPENEYE_Name	~{N}-[1-[(2~{R},5~{S},6~{R})-5-[(2~{R},3~{R},4~{S},5~{S},6~{R})-5-(dimethylamino)-3,4-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6-methyl-tetrahydropyran-2-yl]-2-oxo-pyrimidin-4-yl]-4-fluoro-benzamide
SMILES	c1cc(ccc1C(=O)Nc2ccn(c(=O)n2)C3CCC(C(O3)C)OC4C(C(C(C(O4)C)N(C)C)O)O)F
Canonical_SMILES	C[C@H]1O[C@H](CC[C@@H]1O[C@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)N(C)C)n1ccc(nc1=O)NC(=O)c1ccc(cc1)F
InChI	1/C25H33FN4O7/c1-13-17(37-24-22(32)21(31)20(29(3)4)14(2)36-24)9-10-19(35-13)30-12-11-18(28-25(30)34)27-23(33)15-5-7-16(26)8-6-15/h5-8,11-14,17,19-22,24,31-32H,9-10H2,1-4H3,(H,27,28,33,34)/f/h27H
InChI_3D	1S/C25H33FN4O7/c1-13-17(37-24-22(32)21(31)20(29(3)4)14(2)36-24)9-10-19(35-13)30-12-11-18(28-25(30)34)27-23(33)15-5-7-16(26)8-6-15/h5-8,11-14,17,19-22,24,31-32H,9-10H2,1-4H3,(H,27,28,33,34)/t13-,14-,17+,19-,20-,21+,22-,24-/m1/s1
AuxInfo	1/1/N:23,22,24,25,1,2,3,4,12,13,7,8,19,18,5,6,15,9,20,14,16,17,11,21,10,37,28,26,29,27,34,35,31,30,32,33,36/E:(3,4)(5,6)(7,8)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;s5;;s12;;s12;s14;s16;s14;s15;s13;s17;s18;s19;;;d9s10;s8s10s20;s9s11;s14s24s25;d10;d11;s19s20;s18s21;s16;s17;s15s21;s6;s1;s2;s3;s4;s7;s8;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s28;s34;s35;/rC:2.6009,-3.4951,0;.8659,-3.4951,0;2.6009,-4.5003,0;.8659,-4.5003,0;1.7334,-2.9976,0;1.7334,-5.008,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;1.7334,-1.9976,0;2.4991,3.8528,0;1.857,3.0861,0;3.4547,9.0834,0;2.1616,4.7941,0;2.4692,9.2532,0;1.825,8.4884,0;3.7995,8.1392,0;1.172,4.9706,0;.8674,3.2626,0;2.1697,7.5441,0;5.3124,9.0187,0;-.3383,5.8546,0;4.3141,11.3359,0;2.5821,11.3309,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;3.4496,10.8334,0;2.6023,1.5026,0;2.5994,-1.4976,0;.5199,4.2058,0;3.1587,7.3647,0;.9536,10.1282,0;.3094,7.6133,0;2.1668,6.5441,0;1.7334,-6.008,0;3.0336,-3.2445,0;.4333,-3.2445,0;3.0347,-4.749,0;.4322,-4.749,0;-.4327,-.2506,0;-.4337,1.2538,0;2.9328,4.1015,0;2.8201,3.4694,0;2.29,2.8361,0;1.6855,2.6164,0;3.947,9.1712,0;2.6544,4.879,0;2.6393,9.7234,0;1.5039,8.8717,0;4.1227,7.7577,0;1.3449,5.4398,0;.3752,3.1748,0;1.6772,7.4578,0;5.5637,8.5864,0;5.7447,9.2699,0;5.0611,9.4509,0;-.5909,5.423,0;-.0858,6.2861,0;-.7698,6.1071,0;4.5654,10.9037,0;4.0629,11.7682,0;4.7464,11.5872,0;2.8308,11.7646,0;2.3334,10.8971,0;2.1484,11.5796,0;.4344,-1.7476,0;.5206,9.8782,0;-.1236,7.8633,0;
Duplicates	CHEMBL5199636_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199636_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199636_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199636_p0.sdf