CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102468_m2 (2614)

Formula C₂₃H₂₁F₂N₄O₄

MW 455.44

InChIKey VJPNGPAOORMBST-SGHLWEITNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 55

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 57

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 3.9

logP 2.5902

PSA 121.36

MR 116.122

ABS 0.56

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.9099

PM7_Total_Energy_ev -5965.37117

PM7_Electronic_Energy_ev -49871.06818

PM7_Dipole_Debye 19.74512

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.241

PM7_LUMO_Energy_ev 1.289

PM7_COSMO_Area_square_ang 428.62

PM7_COSMO_Volue_cubic_ang 530.86

PM7_Electron_Affinity_ev -1.289

PM7_Ionization_Energy_ev 5.241

PM7_Energy_Gap_ev 6.53

PM7_Global_Hardness_ev 3.265

PM7_Global_Softness_ev 0.30627871362940273

PM7_Chemical_Potential_ev -1.976

PM7_Electronigativity_ev 1.976

PM7_Back_Donation_Energy_ev -0.81625

PM7_Electrophilicity_ev 0.5979442572741195

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

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

Canonical_SMILES O[C@H](C[C@@H](/C=C/C(=C(c1ccc(cc1)F)c1ccc(cc1)F)c1nnn(n1)C)O)CC(=O)O

InChI 1/C23H22F2N4O4/c1-29-27-23(26-28-29)20(11-10-18(30)12-19(31)13-21(32)33)22(14-2-6-16(24)7-3-14)15-4-8-17(25)9-5-15/h2-11,18-19,30-31H,12-13H2,1H3,(H,32,33)/p-1/fC23H21F2N4O4/q-1

InChI_3D 1S/C23H22F2N4O4/c1-29-27-23(26-28-29)20(11-10-18(30)12-19(31)13-21(32)33)22(14-2-6-16(24)7-3-14)15-4-8-17(25)9-5-15/h2-11,18-19,30-31H,12-13H2,1H3,(H,32,33)/b11-10+/t18-,19-/m1/s1

AuxInfo 1/1/N:19,1,2,3,4,5,6,7,8,15,14,21,20,9,10,11,12,22,23,17,18,16,13,32,33,24,25,26,27,30,31,28,29/E:(2,3,4,5)(6,7,8,9)(14,15)(16,17)(24,25)(32,33)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCNNNNO-OOOFFHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;w14;s9s10;s13s14d16;;;s18;;s15s21;s20s21;s13;d13;d24;s19s25s26;s18;d18;s22;s23;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s19;s19;s19;s20;s20;s21;s21;s22;s23;s30;s31;/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;2.5713,.3077,0;-4.4571,-4.0167,0;-2.9714,-2.6778,0;-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;2.7251,-.1681,0;2.4175,.7834,0;3.047,.4615,0;-4.7918,-3.6453,0;-4.1224,-4.3882,0;-2.6367,-3.0492,0;-3.3061,-2.3064,0;-2.5633,-1.6369,0;-3.3795,-3.7187,0;-1.0701,-2.647,0;-4.8727,-2.7086,0;

Duplicates CHEMBL102468_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102468_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102468_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102468_m2.sdf

Formula	C₂₃H₂₁F₂N₄O₄
MW	455.44
InChIKey	VJPNGPAOORMBST-SGHLWEITNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	55
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	57
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	3.9
logP	2.5902
PSA	121.36
MR	116.122
ABS	0.56
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.9099
PM7_Total_Energy_ev	-5965.37117
PM7_Electronic_Energy_ev	-49871.06818
PM7_Dipole_Debye	19.74512
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.241
PM7_LUMO_Energy_ev	1.289
PM7_COSMO_Area_square_ang	428.62
PM7_COSMO_Volue_cubic_ang	530.86
PM7_Electron_Affinity_ev	-1.289
PM7_Ionization_Energy_ev	5.241
PM7_Energy_Gap_ev	6.53
PM7_Global_Hardness_ev	3.265
PM7_Global_Softness_ev	0.30627871362940273
PM7_Chemical_Potential_ev	-1.976
PM7_Electronigativity_ev	1.976
PM7_Back_Donation_Energy_ev	-0.81625
PM7_Electrophilicity_ev	0.5979442572741195
OPENEYE_Name	(3~{R},5~{S},6~{E})-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-(2-methyltetrazol-5-yl)nona-6,8-dienoate
SMILES	c1cc(ccc1C(=C(c2nnn(n2)C)C=CC(CC(CC(=O)[O-])O)O)c3ccc(cc3)F)F
Canonical_SMILES	O[C@H](C[C@@H](/C=C/C(=C(c1ccc(cc1)F)c1ccc(cc1)F)c1nnn(n1)C)O)CC(=O)O
InChI	1/C23H22F2N4O4/c1-29-27-23(26-28-29)20(11-10-18(30)12-19(31)13-21(32)33)22(14-2-6-16(24)7-3-14)15-4-8-17(25)9-5-15/h2-11,18-19,30-31H,12-13H2,1H3,(H,32,33)/p-1/fC23H21F2N4O4/q-1
InChI_3D	1S/C23H22F2N4O4/c1-29-27-23(26-28-29)20(11-10-18(30)12-19(31)13-21(32)33)22(14-2-6-16(24)7-3-14)15-4-8-17(25)9-5-15/h2-11,18-19,30-31H,12-13H2,1H3,(H,32,33)/b11-10+/t18-,19-/m1/s1
AuxInfo	1/1/N:19,1,2,3,4,5,6,7,8,15,14,21,20,9,10,11,12,22,23,17,18,16,13,32,33,24,25,26,27,30,31,28,29/E:(2,3,4,5)(6,7,8,9)(14,15)(16,17)(24,25)(32,33)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCNNNNO-OOOFFHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;w14;s9s10;s13s14d16;;;s18;;s15s21;s20s21;s13;d13;d24;s19s25s26;s18;d18;s22;s23;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s19;s19;s19;s20;s20;s21;s21;s22;s23;s30;s31;/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;2.5713,.3077,0;-4.4571,-4.0167,0;-2.9714,-2.6778,0;-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;2.7251,-.1681,0;2.4175,.7834,0;3.047,.4615,0;-4.7918,-3.6453,0;-4.1224,-4.3882,0;-2.6367,-3.0492,0;-3.3061,-2.3064,0;-2.5633,-1.6369,0;-3.3795,-3.7187,0;-1.0701,-2.647,0;-4.8727,-2.7086,0;
Duplicates	CHEMBL102468_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102468_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102468_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102468_m2.sdf