CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102484_m2 (2630)

Formula C₂₄H₂₃F₂N₄O₄

MW 469.47

InChIKey NEAHCMMTZXVNNI-CPQSCGPZNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 58

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 13

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 4.3

logP 3.0731

PSA 121.36

MR 120.929

ABS 0.56

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.47784

PM7_Total_Energy_ev -6115.39871

PM7_Electronic_Energy_ev -52597.11464

PM7_Dipole_Debye 20.85029

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.234

PM7_LUMO_Energy_ev 1.276

PM7_COSMO_Area_square_ang 440.56

PM7_COSMO_Volue_cubic_ang 556.68

PM7_Electron_Affinity_ev -1.276

PM7_Ionization_Energy_ev 5.234

PM7_Energy_Gap_ev 6.51

PM7_Global_Hardness_ev 3.255

PM7_Global_Softness_ev 0.30721966205837176

PM7_Chemical_Potential_ev -1.979

PM7_Electronigativity_ev 1.979

PM7_Back_Donation_Energy_ev -0.81375

PM7_Electrophilicity_ev 0.6016038402457757

OPENEYE_Name (3~{R},5~{S},6~{E})-8-(2-ethyltetrazol-5-yl)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-nona-6,8-dienoate

SMILES c1cc(ccc1C(=C(c2nnn(n2)CC)C=CC(CC(CC(=O)[O-])O)O)c3ccc(cc3)F)F

Canonical_SMILES CCn1nnc(n1)C(=C(c1ccc(cc1)F)c1ccc(cc1)F)/C=C/[C@H](C[C@H](CC(=O)O)O)O

InChI 1/C24H24F2N4O4/c1-2-30-28-24(27-29-30)21(12-11-19(31)13-20(32)14-22(33)34)23(15-3-7-17(25)8-4-15)16-5-9-18(26)10-6-16/h3-12,19-20,31-32H,2,13-14H2,1H3,(H,33,34)/p-1/fC24H23F2N4O4/q-1

InChI_3D 1S/C24H24F2N4O4/c1-2-30-28-24(27-29-30)21(12-11-19(31)13-20(32)14-22(33)34)23(15-3-7-17(25)8-4-15)16-5-9-18(26)10-6-16/h3-12,19-20,31-32H,2,13-14H2,1H3,(H,33,34)/b12-11+/t19-,20-/m1/s1

AuxInfo 1/1/N:19,22,1,2,3,4,5,6,7,8,15,14,21,20,9,10,11,12,23,24,17,18,16,13,33,34,25,26,27,28,31,32,29,30/E:(3,4,5,6)(7,8,9,10)(15,16)(17,18)(25,26)(33,34)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCNNNNO-OOOFFHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;w14;s9s10;s13s14d16;;;s18;;s19;s15s21;s20s21;s13;d13;d25;s22s26s27;s18;d18;s23;s24;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s31;s32;/rC:-3.565,1.1551,0;-3.0296,2.8054,0;-.0707,3.4357,0;1.0908,2.1468,0;-4.5212,1.4653,0;-3.9858,3.1156,0;.676,4.1086,0;1.8375,2.8198,0;-2.8241,1.8267,0;.1405,2.4582,0;-4.7364,2.4471,0;1.6339,3.8041,0;;-1.694,-.3609,0;-1.4857,-1.3389,0;-1.1595,1.2867,0;-.9512,.3086,0;-5.2,-4.6862,0;2.879,-.6438,0;-4.4571,-4.0167,0;-2.9714,-2.6778,0;2.5713,.3077,0;-2.2286,-2.0084,0;-3.7143,-3.3473,0;.3065,-.9519,0;.8073,.5909,0;1.308,-.9519,0;1.6198,0,0;-4.9916,-5.6642,0;-6.1512,-4.3776,0;-1.5591,-2.7512,0;-4.3837,-2.6044,0;-5.6876,2.7557,0;2.3767,4.4735,0;-3.4602,.6662,0;-2.6577,3.1396,0;-.5465,3.5893,0;1.1942,1.6577,0;-4.8916,1.1295,0;-4.0885,3.6049,0;.5704,4.5973,0;2.3126,2.6641,0;-2.1696,-.2066,0;-1.0101,-1.4932,0;3.3547,-.49,0;2.4032,-.7977,0;3.0328,-1.1196,0;-4.7918,-3.6453,0;-4.1224,-4.3882,0;-2.6367,-3.0492,0;-3.3061,-2.3064,0;3.047,.4615,0;2.4175,.7834,0;-2.5633,-1.6369,0;-3.3795,-3.7187,0;-1.0701,-2.647,0;-4.8727,-2.7086,0;

Duplicates CHEMBL102484_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102484_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102484_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102484_m2.sdf

Formula	C₂₄H₂₃F₂N₄O₄
MW	469.47
InChIKey	NEAHCMMTZXVNNI-CPQSCGPZNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	58
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	13
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	4.3
logP	3.0731
PSA	121.36
MR	120.929
ABS	0.56
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.47784
PM7_Total_Energy_ev	-6115.39871
PM7_Electronic_Energy_ev	-52597.11464
PM7_Dipole_Debye	20.85029
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.234
PM7_LUMO_Energy_ev	1.276
PM7_COSMO_Area_square_ang	440.56
PM7_COSMO_Volue_cubic_ang	556.68
PM7_Electron_Affinity_ev	-1.276
PM7_Ionization_Energy_ev	5.234
PM7_Energy_Gap_ev	6.51
PM7_Global_Hardness_ev	3.255
PM7_Global_Softness_ev	0.30721966205837176
PM7_Chemical_Potential_ev	-1.979
PM7_Electronigativity_ev	1.979
PM7_Back_Donation_Energy_ev	-0.81375
PM7_Electrophilicity_ev	0.6016038402457757
OPENEYE_Name	(3~{R},5~{S},6~{E})-8-(2-ethyltetrazol-5-yl)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-nona-6,8-dienoate
SMILES	c1cc(ccc1C(=C(c2nnn(n2)CC)C=CC(CC(CC(=O)[O-])O)O)c3ccc(cc3)F)F
Canonical_SMILES	CCn1nnc(n1)C(=C(c1ccc(cc1)F)c1ccc(cc1)F)/C=C/[C@H](C[C@H](CC(=O)O)O)O
InChI	1/C24H24F2N4O4/c1-2-30-28-24(27-29-30)21(12-11-19(31)13-20(32)14-22(33)34)23(15-3-7-17(25)8-4-15)16-5-9-18(26)10-6-16/h3-12,19-20,31-32H,2,13-14H2,1H3,(H,33,34)/p-1/fC24H23F2N4O4/q-1
InChI_3D	1S/C24H24F2N4O4/c1-2-30-28-24(27-29-30)21(12-11-19(31)13-20(32)14-22(33)34)23(15-3-7-17(25)8-4-15)16-5-9-18(26)10-6-16/h3-12,19-20,31-32H,2,13-14H2,1H3,(H,33,34)/b12-11+/t19-,20-/m1/s1
AuxInfo	1/1/N:19,22,1,2,3,4,5,6,7,8,15,14,21,20,9,10,11,12,23,24,17,18,16,13,33,34,25,26,27,28,31,32,29,30/E:(3,4,5,6)(7,8,9,10)(15,16)(17,18)(25,26)(33,34)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCNNNNO-OOOFFHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;w14;s9s10;s13s14d16;;;s18;;s19;s15s21;s20s21;s13;d13;d25;s22s26s27;s18;d18;s23;s24;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s31;s32;/rC:-3.565,1.1551,0;-3.0296,2.8054,0;-.0707,3.4357,0;1.0908,2.1468,0;-4.5212,1.4653,0;-3.9858,3.1156,0;.676,4.1086,0;1.8375,2.8198,0;-2.8241,1.8267,0;.1405,2.4582,0;-4.7364,2.4471,0;1.6339,3.8041,0;;-1.694,-.3609,0;-1.4857,-1.3389,0;-1.1595,1.2867,0;-.9512,.3086,0;-5.2,-4.6862,0;2.879,-.6438,0;-4.4571,-4.0167,0;-2.9714,-2.6778,0;2.5713,.3077,0;-2.2286,-2.0084,0;-3.7143,-3.3473,0;.3065,-.9519,0;.8073,.5909,0;1.308,-.9519,0;1.6198,0,0;-4.9916,-5.6642,0;-6.1512,-4.3776,0;-1.5591,-2.7512,0;-4.3837,-2.6044,0;-5.6876,2.7557,0;2.3767,4.4735,0;-3.4602,.6662,0;-2.6577,3.1396,0;-.5465,3.5893,0;1.1942,1.6577,0;-4.8916,1.1295,0;-4.0885,3.6049,0;.5704,4.5973,0;2.3126,2.6641,0;-2.1696,-.2066,0;-1.0101,-1.4932,0;3.3547,-.49,0;2.4032,-.7977,0;3.0328,-1.1196,0;-4.7918,-3.6453,0;-4.1224,-4.3882,0;-2.6367,-3.0492,0;-3.3061,-2.3064,0;3.047,.4615,0;2.4175,.7834,0;-2.5633,-1.6369,0;-3.3795,-3.7187,0;-1.0701,-2.647,0;-4.8727,-2.7086,0;
Duplicates	CHEMBL102484_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102484_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102484_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102484_m2.sdf