CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103534 (3639)

Formula C₂₃H₂₀F₂N₄O₃

MW 438.44

InChIKey VIMMECPCYZXUCI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.68

logP 3.0701

PSA 90.13

MR 112.36

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.85462

PM7_Total_Energy_ev -5654.00918

PM7_Electronic_Energy_ev -46007.6327

PM7_Dipole_Debye 8.94147

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.91

PM7_LUMO_Energy_ev -1.186

PM7_COSMO_Area_square_ang 420.73

PM7_COSMO_Volue_cubic_ang 506.1

PM7_Electron_Affinity_ev 1.186

PM7_Ionization_Energy_ev 9.91

PM7_Energy_Gap_ev 8.724

PM7_Global_Hardness_ev 4.362

PM7_Global_Softness_ev 0.22925263640531865

PM7_Chemical_Potential_ev -5.548

PM7_Electronigativity_ev 5.548

PM7_Back_Donation_Energy_ev -1.0905

PM7_Electrophilicity_ev 3.5282329206785876

OPENEYE_Name (4~{R},6~{S})-6-[(1~{E})-4,4-bis(4-fluorophenyl)-3-(1-methyltetrazol-5-yl)buta-1,3-dienyl]-4-hydroxy-tetrahydropyran-2-one

SMILES c1cc(ccc1C(=C(c2nnnn2C)C=CC3CC(CC(=O)O3)O)c4ccc(cc4)F)F

Canonical_SMILES O[C@H]1CC(=O)O[C@@H](C1)/C=C/C(=C(c1ccc(cc1)F)c1ccc(cc1)F)c1nnnn1C

InChI 1/C23H20F2N4O3/c1-29-23(26-27-28-29)20(11-10-19-12-18(30)13-21(31)32-19)22(14-2-6-16(24)7-3-14)15-4-8-17(25)9-5-15/h2-11,18-19,30H,12-13H2,1H3

InChI_3D 1S/C23H20F2N4O3/c1-29-23(26-27-28-29)20(11-10-19-12-18(30)13-21(31)32-19)22(14-2-6-16(24)7-3-14)15-4-8-17(25)9-5-15/h2-11,18-19,30H,12-13H2,1H3/b11-10+/t18-,19-/m1/s1

AuxInfo 1/0/N:23,1,2,3,4,5,6,7,8,16,15,20,19,9,10,11,12,22,21,18,14,17,13,31,32,24,25,26,27,30,28,29/E:(2,3,4,5)(6,7,8,9)(14,15)(16,17)(24,25)/rA:52cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;w15;s9s10;s13s15d17;s14;;s16s20;s19s20;;d13;s24;d25;s13s23s26;d14;s14s21;s22;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s19;s19;s20;s20;s21;s22;s23;s23;s23;s30;/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;;-3.0557,3.4131,0;-1.8729,1.5181,0;-1.1301,2.1876,0;-2.4074,-.1294,0;-1.6646,.5401,0;-2.9123,4.408,0;-1.195,4.1605,0;-1.3384,3.1656,0;-1.9827,4.7767,0;.8058,1.5909,0;.3065,-.9519,0;1.308,-.9519,0;1.6198,0,0;.8073,.5909,0;-3.9852,3.0445,0;-2.2695,2.7868,0;-.6792,5.9444,0;-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;-3.0136,4.8976,0;-3.4121,4.3928,0;-.7199,4.0048,0;-.9596,4.6017,0;-.8387,3.1823,0;-2.2458,5.2019,0;.3058,1.5901,0;1.3058,1.5917,0;.805,2.0909,0;-.782,6.4337,0;

Duplicates CHEMBL103534;CHEMBL2367463

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103534.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103534.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103534.sdf

Formula	C₂₃H₂₀F₂N₄O₃
MW	438.44
InChIKey	VIMMECPCYZXUCI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.68
logP	3.0701
PSA	90.13
MR	112.36
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.85462
PM7_Total_Energy_ev	-5654.00918
PM7_Electronic_Energy_ev	-46007.6327
PM7_Dipole_Debye	8.94147
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.91
PM7_LUMO_Energy_ev	-1.186
PM7_COSMO_Area_square_ang	420.73
PM7_COSMO_Volue_cubic_ang	506.1
PM7_Electron_Affinity_ev	1.186
PM7_Ionization_Energy_ev	9.91
PM7_Energy_Gap_ev	8.724
PM7_Global_Hardness_ev	4.362
PM7_Global_Softness_ev	0.22925263640531865
PM7_Chemical_Potential_ev	-5.548
PM7_Electronigativity_ev	5.548
PM7_Back_Donation_Energy_ev	-1.0905
PM7_Electrophilicity_ev	3.5282329206785876
OPENEYE_Name	(4~{R},6~{S})-6-[(1~{E})-4,4-bis(4-fluorophenyl)-3-(1-methyltetrazol-5-yl)buta-1,3-dienyl]-4-hydroxy-tetrahydropyran-2-one
SMILES	c1cc(ccc1C(=C(c2nnnn2C)C=CC3CC(CC(=O)O3)O)c4ccc(cc4)F)F
Canonical_SMILES	O[C@H]1CC(=O)O[C@@H](C1)/C=C/C(=C(c1ccc(cc1)F)c1ccc(cc1)F)c1nnnn1C
InChI	1/C23H20F2N4O3/c1-29-23(26-27-28-29)20(11-10-19-12-18(30)13-21(31)32-19)22(14-2-6-16(24)7-3-14)15-4-8-17(25)9-5-15/h2-11,18-19,30H,12-13H2,1H3
InChI_3D	1S/C23H20F2N4O3/c1-29-23(26-27-28-29)20(11-10-19-12-18(30)13-21(31)32-19)22(14-2-6-16(24)7-3-14)15-4-8-17(25)9-5-15/h2-11,18-19,30H,12-13H2,1H3/b11-10+/t18-,19-/m1/s1
AuxInfo	1/0/N:23,1,2,3,4,5,6,7,8,16,15,20,19,9,10,11,12,22,21,18,14,17,13,31,32,24,25,26,27,30,28,29/E:(2,3,4,5)(6,7,8,9)(14,15)(16,17)(24,25)/rA:52cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;w15;s9s10;s13s15d17;s14;;s16s20;s19s20;;d13;s24;d25;s13s23s26;d14;s14s21;s22;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s19;s19;s20;s20;s21;s22;s23;s23;s23;s30;/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;;-3.0557,3.4131,0;-1.8729,1.5181,0;-1.1301,2.1876,0;-2.4074,-.1294,0;-1.6646,.5401,0;-2.9123,4.408,0;-1.195,4.1605,0;-1.3384,3.1656,0;-1.9827,4.7767,0;.8058,1.5909,0;.3065,-.9519,0;1.308,-.9519,0;1.6198,0,0;.8073,.5909,0;-3.9852,3.0445,0;-2.2695,2.7868,0;-.6792,5.9444,0;-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;-3.0136,4.8976,0;-3.4121,4.3928,0;-.7199,4.0048,0;-.9596,4.6017,0;-.8387,3.1823,0;-2.2458,5.2019,0;.3058,1.5901,0;1.3058,1.5917,0;.805,2.0909,0;-.782,6.4337,0;
Duplicates	CHEMBL103534;CHEMBL2367463
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103534.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103534.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103534.sdf