CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103661_m2 (3766)

Formula C₂₄H₂₃F₂N₄O₄

MW 469.47

InChIKey XMERFHFYRWAKEF-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 -194.97577

PM7_Total_Energy_ev -6115.8552

PM7_Electronic_Energy_ev -54508.66462

PM7_Dipole_Debye 8.3452

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.656

PM7_LUMO_Energy_ev 1.219

PM7_COSMO_Area_square_ang 407.49

PM7_COSMO_Volue_cubic_ang 555.1

PM7_Electron_Affinity_ev -1.219

PM7_Ionization_Energy_ev 5.656

PM7_Energy_Gap_ev 6.875

PM7_Global_Hardness_ev 3.4375

PM7_Global_Softness_ev 0.2909090909090909

PM7_Chemical_Potential_ev -2.2185

PM7_Electronigativity_ev 2.2185

PM7_Back_Donation_Energy_ev -0.859375

PM7_Electrophilicity_ev 0.7158897818181819

OPENEYE_Name (3~{R},5~{S},6~{E})-8-(1-ethyltetrazol-5-yl)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-nona-6,8-dienoate

SMILES c1cc(ccc1C(=C(c2nnnn2CC)C=CC(CC(CC(=O)[O-])O)O)c3ccc(cc3)F)F

Canonical_SMILES CCn1nnnc1C(=C(c1ccc(cc1)F)c1ccc(cc1)F)/C=C/[C@H](C[C@H](CC(=O)O)O)O

InChI 1/C24H24F2N4O4/c1-2-30-24(27-28-29-30)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/c1-2-30-24(27-28-29-30)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;d13;s25;d26;s13s22s27;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:-4.2775,1.3893,0;-4.813,-.261,0;-2.9439,-1.7748,0;-1.247,-1.4133,0;-5.2337,1.6995,0;-5.7691,.0492,0;-2.7345,-2.7579,0;-1.0376,-2.3965,0;-4.072,.4107,0;-2.1991,-1.1075,0;-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;.8042,2.5909,0;-1.9634,6.0998,0;-1.5467,4.1437,0;.8058,1.5909,0;-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;-3.9056,1.7235,0;-4.7081,-.7499,0;-3.4193,-1.6198,0;-.876,-1.078,0;-5.3364,2.1889,0;-6.1395,-.2866,0;-3.1069,-3.0915,0;-.5615,-2.5493,0;-2.3485,1.6724,0;-.6545,2.0333,0;.3042,2.5901,0;1.3042,2.5917,0;.8035,3.0909,0;-1.4744,6.204,0;-2.4525,5.9956,0;-2.0358,4.0395,0;-1.0577,4.2478,0;1.3058,1.5917,0;.3058,1.5901,0;-.8494,3.2698,0;-2.2441,5.0176,0;-2.6512,3.3287,0;-.6227,5.8057,0;

Duplicates CHEMBL103661_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103661_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103661_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103661_m2.sdf

Formula	C₂₄H₂₃F₂N₄O₄
MW	469.47
InChIKey	XMERFHFYRWAKEF-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	-194.97577
PM7_Total_Energy_ev	-6115.8552
PM7_Electronic_Energy_ev	-54508.66462
PM7_Dipole_Debye	8.3452
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.656
PM7_LUMO_Energy_ev	1.219
PM7_COSMO_Area_square_ang	407.49
PM7_COSMO_Volue_cubic_ang	555.1
PM7_Electron_Affinity_ev	-1.219
PM7_Ionization_Energy_ev	5.656
PM7_Energy_Gap_ev	6.875
PM7_Global_Hardness_ev	3.4375
PM7_Global_Softness_ev	0.2909090909090909
PM7_Chemical_Potential_ev	-2.2185
PM7_Electronigativity_ev	2.2185
PM7_Back_Donation_Energy_ev	-0.859375
PM7_Electrophilicity_ev	0.7158897818181819
OPENEYE_Name	(3~{R},5~{S},6~{E})-8-(1-ethyltetrazol-5-yl)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-nona-6,8-dienoate
SMILES	c1cc(ccc1C(=C(c2nnnn2CC)C=CC(CC(CC(=O)[O-])O)O)c3ccc(cc3)F)F
Canonical_SMILES	CCn1nnnc1C(=C(c1ccc(cc1)F)c1ccc(cc1)F)/C=C/[C@H](C[C@H](CC(=O)O)O)O
InChI	1/C24H24F2N4O4/c1-2-30-24(27-28-29-30)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/c1-2-30-24(27-28-29-30)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;d13;s25;d26;s13s22s27;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:-4.2775,1.3893,0;-4.813,-.261,0;-2.9439,-1.7748,0;-1.247,-1.4133,0;-5.2337,1.6995,0;-5.7691,.0492,0;-2.7345,-2.7579,0;-1.0376,-2.3965,0;-4.072,.4107,0;-2.1991,-1.1075,0;-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;.8042,2.5909,0;-1.9634,6.0998,0;-1.5467,4.1437,0;.8058,1.5909,0;-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;-3.9056,1.7235,0;-4.7081,-.7499,0;-3.4193,-1.6198,0;-.876,-1.078,0;-5.3364,2.1889,0;-6.1395,-.2866,0;-3.1069,-3.0915,0;-.5615,-2.5493,0;-2.3485,1.6724,0;-.6545,2.0333,0;.3042,2.5901,0;1.3042,2.5917,0;.8035,3.0909,0;-1.4744,6.204,0;-2.4525,5.9956,0;-2.0358,4.0395,0;-1.0577,4.2478,0;1.3058,1.5917,0;.3058,1.5901,0;-.8494,3.2698,0;-2.2441,5.0176,0;-2.6512,3.3287,0;-.6227,5.8057,0;
Duplicates	CHEMBL103661_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103661_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103661_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103661_m2.sdf