CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199636_p7 (2542619)

Formula C₂₅H₃₄FN₄O₇

MW 521.57

InChIKey ZURKCGPCMFUMMM-IQIAQJNDNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 11

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.49

logP -0.2299

PSA 136.58

MR 131.927

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.66287

PM7_Total_Energy_ev -6800.49083

PM7_Electronic_Energy_ev -61265.08146

PM7_Dipole_Debye 35.20618

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.231

PM7_LUMO_Energy_ev -4.054

PM7_COSMO_Area_square_ang 503.52

PM7_COSMO_Volue_cubic_ang 609.89

PM7_Electron_Affinity_ev 4.054

PM7_Ionization_Energy_ev 11.231

PM7_Energy_Gap_ev 7.177

PM7_Global_Hardness_ev 3.5885

PM7_Global_Softness_ev 0.2786679671171799

PM7_Chemical_Potential_ev -7.6425

PM7_Electronigativity_ev 7.6425

PM7_Back_Donation_Energy_ev -0.897125

PM7_Electrophilicity_ev 8.138192315730807

OPENEYE_Name [(2~{R},3~{S},4~{S},5~{R},6~{R})-6-[(2~{R},3~{S},6~{R})-6-[4-[(4-fluorobenzoyl)amino]-2-oxo-pyrimidin-1-yl]-2-methyl-tetrahydropyran-3-yl]oxy-4,5-dihydroxy-2-methyl-tetrahydropyran-3-yl]-dimethyl-ammonium

SMILES c1cc(ccc1C(=O)Nc2ccn(c(=O)n2)C3CCC(C(O3)C)OC4C(C(C(C(O4)C)[NH+](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)[NH+](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)/p+1/fC25H34FN4O7/h27,29H/q+1

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)/p+1/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:71cCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/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;-.7643,3.8528,0;-.1222,3.0861,0;-1.7199,9.0834,0;-.4268,4.7941,0;-.7344,9.2532,0;-.0901,8.4884,0;-2.0647,8.1392,0;.5628,4.9706,0;.8674,3.2626,0;-.4349,7.5441,0;-3.1961,6.8042,0;2.0731,5.8546,0;-2.7148,10.8363,0;-1.7119,11.8334,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;-1.7148,10.8334,0;2.6023,1.5026,0;2.5994,-1.4976,0;1.2149,4.2058,0;-1.4239,7.3647,0;.7812,10.1282,0;1.4254,7.6133,0;-.432,6.5441,0;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;-1.198,4.1015,0;-1.0853,3.4694,0;-.5552,2.8361,0;.0493,2.6164,0;-2.2122,9.1712,0;-.9196,4.8791,0;-.9045,9.7234,0;.2309,8.8717,0;-2.4969,8.3905,0;.3899,5.4398,0;1.3596,3.1748,0;.0576,7.4578,0;-2.8147,6.4809,0;-3.5776,7.1274,0;-3.5194,6.4227,0;1.8206,6.2861,0;2.3257,5.423,0;2.5046,6.1071,0;-2.7133,11.3363,0;-2.7162,10.3363,0;-3.2148,10.8378,0;-1.2119,11.8319,0;-2.2118,11.8349,0;-1.7104,12.3334,0;.4344,-1.7476,0;.7812,10.6282,0;1.8584,7.8633,0;-1.2148,10.8319,0;

Duplicates CHEMBL5199636_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199636_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199636_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199636_p7.sdf

Formula	C₂₅H₃₄FN₄O₇
MW	521.57
InChIKey	ZURKCGPCMFUMMM-IQIAQJNDNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	11
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.49
logP	-0.2299
PSA	136.58
MR	131.927
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.66287
PM7_Total_Energy_ev	-6800.49083
PM7_Electronic_Energy_ev	-61265.08146
PM7_Dipole_Debye	35.20618
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.231
PM7_LUMO_Energy_ev	-4.054
PM7_COSMO_Area_square_ang	503.52
PM7_COSMO_Volue_cubic_ang	609.89
PM7_Electron_Affinity_ev	4.054
PM7_Ionization_Energy_ev	11.231
PM7_Energy_Gap_ev	7.177
PM7_Global_Hardness_ev	3.5885
PM7_Global_Softness_ev	0.2786679671171799
PM7_Chemical_Potential_ev	-7.6425
PM7_Electronigativity_ev	7.6425
PM7_Back_Donation_Energy_ev	-0.897125
PM7_Electrophilicity_ev	8.138192315730807
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{R},6~{R})-6-[(2~{R},3~{S},6~{R})-6-[4-[(4-fluorobenzoyl)amino]-2-oxo-pyrimidin-1-yl]-2-methyl-tetrahydropyran-3-yl]oxy-4,5-dihydroxy-2-methyl-tetrahydropyran-3-yl]-dimethyl-ammonium
SMILES	c1cc(ccc1C(=O)Nc2ccn(c(=O)n2)C3CCC(C(O3)C)OC4C(C(C(C(O4)C)[NH+](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)[NH+](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)/p+1/fC25H34FN4O7/h27,29H/q+1
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)/p+1/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:71cCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/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;-.7643,3.8528,0;-.1222,3.0861,0;-1.7199,9.0834,0;-.4268,4.7941,0;-.7344,9.2532,0;-.0901,8.4884,0;-2.0647,8.1392,0;.5628,4.9706,0;.8674,3.2626,0;-.4349,7.5441,0;-3.1961,6.8042,0;2.0731,5.8546,0;-2.7148,10.8363,0;-1.7119,11.8334,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;-1.7148,10.8334,0;2.6023,1.5026,0;2.5994,-1.4976,0;1.2149,4.2058,0;-1.4239,7.3647,0;.7812,10.1282,0;1.4254,7.6133,0;-.432,6.5441,0;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;-1.198,4.1015,0;-1.0853,3.4694,0;-.5552,2.8361,0;.0493,2.6164,0;-2.2122,9.1712,0;-.9196,4.8791,0;-.9045,9.7234,0;.2309,8.8717,0;-2.4969,8.3905,0;.3899,5.4398,0;1.3596,3.1748,0;.0576,7.4578,0;-2.8147,6.4809,0;-3.5776,7.1274,0;-3.5194,6.4227,0;1.8206,6.2861,0;2.3257,5.423,0;2.5046,6.1071,0;-2.7133,11.3363,0;-2.7162,10.3363,0;-3.2148,10.8378,0;-1.2119,11.8319,0;-2.2118,11.8349,0;-1.7104,12.3334,0;.4344,-1.7476,0;.7812,10.6282,0;1.8584,7.8633,0;-1.2148,10.8319,0;
Duplicates	CHEMBL5199636_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199636_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199636_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199636_p7.sdf