CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103547_m2 (3649)

Formula C₂₅H₂₅F₂N₄O₄

MW 483.5

InChIKey LZRZADKQIIVKBB-FMSIDPHFNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 61

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.49

logP 3.207

PSA 121.36

MR 126.054

ABS 0.56

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -205.19783

PM7_Total_Energy_ev -6266.05103

PM7_Electronic_Energy_ev -57000.51124

PM7_Dipole_Debye 9.80126

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.664

PM7_LUMO_Energy_ev 1.222

PM7_COSMO_Area_square_ang 432.58

PM7_COSMO_Volue_cubic_ang 578.28

PM7_Electron_Affinity_ev -1.222

PM7_Ionization_Energy_ev 5.664

PM7_Energy_Gap_ev 6.886

PM7_Global_Hardness_ev 3.443

PM7_Global_Softness_ev 0.2904443799012489

PM7_Chemical_Potential_ev -2.221

PM7_Electronigativity_ev 2.221

PM7_Back_Donation_Energy_ev -0.86075

PM7_Electrophilicity_ev 0.7163579726982283

OPENEYE_Name (3~{R},5~{S},6~{E})-9,9-bis(4-fluoro-3-methyl-phenyl)-3,5-dihydroxy-8-(1-methyltetrazol-5-yl)nona-6,8-dienoate

SMILES c1cc(c(cc1C(=C(c2nnnn2C)C=CC(CC(CC(=O)[O-])O)O)c3ccc(c(c3)C)F)C)F

Canonical_SMILES O[C@H](C[C@@H](/C=C/C(=C(c1ccc(c(c1)C)F)c1ccc(c(c1)C)F)c1nnnn1C)O)CC(=O)O

InChI 1/C25H26F2N4O4/c1-14-10-16(4-8-21(14)26)24(17-5-9-22(27)15(2)11-17)20(25-28-29-30-31(25)3)7-6-18(32)12-19(33)13-23(34)35/h4-11,18-19,32-33H,12-13H2,1-3H3,(H,34,35)/p-1/fC25H25F2N4O4/q-1

InChI_3D 1S/C25H26F2N4O4/c1-14-10-16(4-8-21(14)26)24(17-5-9-22(27)15(2)11-17)20(25-28-29-30-31(25)3)7-6-18(32)12-19(33)13-23(34)35/h4-11,18-19,32-33H,12-13H2,1-3H3,(H,34,35)/b7-6+/t18-,19-/m1/s1

AuxInfo 1/1/N:19,20,21,1,2,15,14,3,4,5,6,23,22,9,10,7,8,24,25,17,11,12,18,16,13,34,35,26,27,28,29,32,33,30,31/E:(1,2)(4,5)(8,9)(10,11)(14,15)(16,17)(21,22)(26,27)(34,35)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNO-OOOFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s5;s6;s3d9;s4d10;;;w14;s7s8;s13s14d16;;s9;s10;;s18;;s15s23;s22s23;d13;s26;d27;s13s21s28;s18;d18;s24;s25;s11;s12;s1;s2;s3;s4;s5;s6;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s25;s32;s33;/rC:-4.813,-.261,0;-2.9439,-1.7748,0;-5.7691,.0492,0;-2.7345,-2.7579,0;-4.2775,1.3893,0;-1.247,-1.4133,0;-4.072,.4107,0;-2.1991,-1.1075,0;-5.2337,1.6995,0;-1.0376,-2.3965,0;-5.9843,1.0311,0;-1.7803,-3.0737,0;;-1.8729,1.5181,0;-1.1301,2.1876,0;-2.4074,-.1294,0;-1.6646,.5401,0;-2.1718,7.0778,0;-5.4391,2.6782,0;-.0855,-2.7022,0;.8058,1.5909,0;-1.9634,6.0998,0;-1.5467,4.1437,0;-1.3384,3.1656,0;-1.7551,5.1217,0;.3065,-.9519,0;1.308,-.9519,0;1.6198,0,0;.8073,.5909,0;-3.123,7.3865,0;-1.4289,7.7473,0;-2.3165,2.9573,0;-.777,5.3301,0;-6.9355,1.3397,0;-1.5719,-4.0518,0;-4.7081,-.7499,0;-3.4193,-1.6198,0;-6.1395,-.2866,0;-3.1069,-3.0915,0;-3.9056,1.7235,0;-.876,-1.078,0;-2.3485,1.6724,0;-.6545,2.0333,0;-4.9498,2.7809,0;-5.9285,2.5755,0;-5.5418,3.1675,0;-.2384,-3.1783,0;.0674,-2.2262,0;.3906,-2.8551,0;.3058,1.5901,0;1.3058,1.5917,0;.805,2.0909,0;-1.4744,6.204,0;-2.4525,5.9956,0;-2.0358,4.0395,0;-1.0577,4.2478,0;-.8494,3.2698,0;-2.2441,5.0176,0;-2.6512,3.3287,0;-.6227,5.8057,0;

Duplicates CHEMBL103547_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103547_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103547_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103547_m2.sdf

Formula	C₂₅H₂₅F₂N₄O₄
MW	483.5
InChIKey	LZRZADKQIIVKBB-FMSIDPHFNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	61
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.49
logP	3.207
PSA	121.36
MR	126.054
ABS	0.56
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-205.19783
PM7_Total_Energy_ev	-6266.05103
PM7_Electronic_Energy_ev	-57000.51124
PM7_Dipole_Debye	9.80126
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.664
PM7_LUMO_Energy_ev	1.222
PM7_COSMO_Area_square_ang	432.58
PM7_COSMO_Volue_cubic_ang	578.28
PM7_Electron_Affinity_ev	-1.222
PM7_Ionization_Energy_ev	5.664
PM7_Energy_Gap_ev	6.886
PM7_Global_Hardness_ev	3.443
PM7_Global_Softness_ev	0.2904443799012489
PM7_Chemical_Potential_ev	-2.221
PM7_Electronigativity_ev	2.221
PM7_Back_Donation_Energy_ev	-0.86075
PM7_Electrophilicity_ev	0.7163579726982283
OPENEYE_Name	(3~{R},5~{S},6~{E})-9,9-bis(4-fluoro-3-methyl-phenyl)-3,5-dihydroxy-8-(1-methyltetrazol-5-yl)nona-6,8-dienoate
SMILES	c1cc(c(cc1C(=C(c2nnnn2C)C=CC(CC(CC(=O)[O-])O)O)c3ccc(c(c3)C)F)C)F
Canonical_SMILES	O[C@H](C[C@@H](/C=C/C(=C(c1ccc(c(c1)C)F)c1ccc(c(c1)C)F)c1nnnn1C)O)CC(=O)O
InChI	1/C25H26F2N4O4/c1-14-10-16(4-8-21(14)26)24(17-5-9-22(27)15(2)11-17)20(25-28-29-30-31(25)3)7-6-18(32)12-19(33)13-23(34)35/h4-11,18-19,32-33H,12-13H2,1-3H3,(H,34,35)/p-1/fC25H25F2N4O4/q-1
InChI_3D	1S/C25H26F2N4O4/c1-14-10-16(4-8-21(14)26)24(17-5-9-22(27)15(2)11-17)20(25-28-29-30-31(25)3)7-6-18(32)12-19(33)13-23(34)35/h4-11,18-19,32-33H,12-13H2,1-3H3,(H,34,35)/b7-6+/t18-,19-/m1/s1
AuxInfo	1/1/N:19,20,21,1,2,15,14,3,4,5,6,23,22,9,10,7,8,24,25,17,11,12,18,16,13,34,35,26,27,28,29,32,33,30,31/E:(1,2)(4,5)(8,9)(10,11)(14,15)(16,17)(21,22)(26,27)(34,35)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNO-OOOFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s5;s6;s3d9;s4d10;;;w14;s7s8;s13s14d16;;s9;s10;;s18;;s15s23;s22s23;d13;s26;d27;s13s21s28;s18;d18;s24;s25;s11;s12;s1;s2;s3;s4;s5;s6;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s25;s32;s33;/rC:-4.813,-.261,0;-2.9439,-1.7748,0;-5.7691,.0492,0;-2.7345,-2.7579,0;-4.2775,1.3893,0;-1.247,-1.4133,0;-4.072,.4107,0;-2.1991,-1.1075,0;-5.2337,1.6995,0;-1.0376,-2.3965,0;-5.9843,1.0311,0;-1.7803,-3.0737,0;;-1.8729,1.5181,0;-1.1301,2.1876,0;-2.4074,-.1294,0;-1.6646,.5401,0;-2.1718,7.0778,0;-5.4391,2.6782,0;-.0855,-2.7022,0;.8058,1.5909,0;-1.9634,6.0998,0;-1.5467,4.1437,0;-1.3384,3.1656,0;-1.7551,5.1217,0;.3065,-.9519,0;1.308,-.9519,0;1.6198,0,0;.8073,.5909,0;-3.123,7.3865,0;-1.4289,7.7473,0;-2.3165,2.9573,0;-.777,5.3301,0;-6.9355,1.3397,0;-1.5719,-4.0518,0;-4.7081,-.7499,0;-3.4193,-1.6198,0;-6.1395,-.2866,0;-3.1069,-3.0915,0;-3.9056,1.7235,0;-.876,-1.078,0;-2.3485,1.6724,0;-.6545,2.0333,0;-4.9498,2.7809,0;-5.9285,2.5755,0;-5.5418,3.1675,0;-.2384,-3.1783,0;.0674,-2.2262,0;.3906,-2.8551,0;.3058,1.5901,0;1.3058,1.5917,0;.805,2.0909,0;-1.4744,6.204,0;-2.4525,5.9956,0;-2.0358,4.0395,0;-1.0577,4.2478,0;-.8494,3.2698,0;-2.2441,5.0176,0;-2.6512,3.3287,0;-.6227,5.8057,0;
Duplicates	CHEMBL103547_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103547_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103547_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103547_m2.sdf