CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198431_t0 (2541353)

Formula C₂₀H₁₉F₂N₃O₄

MW 403.39

InChIKey ZKQHTUGDRVCANN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.69

logP 3.6611

PSA 82.44

MR 110.971

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.74933

PM7_Total_Energy_ev -5379.59602

PM7_Electronic_Energy_ev -38145.41867

PM7_Dipole_Debye 7.1692

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.545

PM7_LUMO_Energy_ev -1.227

PM7_COSMO_Area_square_ang 410.24

PM7_COSMO_Volue_cubic_ang 453.11

PM7_Electron_Affinity_ev 1.227

PM7_Ionization_Energy_ev 8.545

PM7_Energy_Gap_ev 7.318

PM7_Global_Hardness_ev 3.659

PM7_Global_Softness_ev 0.2732987154960372

PM7_Chemical_Potential_ev -4.886

PM7_Electronigativity_ev 4.886

PM7_Back_Donation_Energy_ev -0.91475

PM7_Electrophilicity_ev 3.2622295709210167

OPENEYE_Name (~{E})-1-[4-(3,4-difluorophenyl)piperazin-1-yl]-3-(4-methoxy-3-nitro-phenyl)prop-2-en-1-one

SMILES c1cc(c(cc1C=CC(=O)N2CCN(CC2)c3ccc(c(c3)F)F)[N+](=O)[O-])OC

Canonical_SMILES COc1ccc(cc1[N](=O)O)/C=C/C(=O)N1CCN(CC1)c1ccc(c(c1)F)F

InChI 1/C20H19F2N3O4/c1-29-19-6-2-14(12-18(19)25(27)28)3-7-20(26)24-10-8-23(9-11-24)15-4-5-16(21)17(22)13-15/h2-7,12-13H,8-11H2,1H3

InChI_3D 1S/C20H20F2N3O4/c1-29-19-6-2-14(12-18(19)25(27)28)3-7-20(26)24-10-8-23(9-11-24)15-4-5-16(21)17(22)13-15/h2-7,12-13H,8-11H2,1H3,(H,27,28)/b7-3+

AuxInfo 1/0/N:20,1,13,2,4,3,14,16,17,18,19,5,6,7,8,11,12,9,10,15,28,29,21,22,23,25,24,26,27/E:(8,9)(10,11)(27,28)/CRV:25.5/rA:48nCCCCCCCCCCCCCCCCCCCCNNN+O-OOOFFHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s5;s3d9;s4;s6d11;s7;w13;s14;;;s16;s17;;s8s16s17;s15s18s19;s9;s23;d15;d23;s10s20;s11;s12;s1;s2;s3;s4;s5;s6;s13;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;/rC:2.5965,5.5126,0;1.7327,-1.9989,0;3.4671,6.0152,0;1.7371,-2.9989,0;3.464,4.0101,0;-.0024,-2.0015,0;2.5995,4.5126,0;.8674,-1.4976,0;4.3346,4.5127,0;4.3405,5.5178,0;.8673,-3.5028,0;-.0069,-3.0066,0;1.7334,4.0126,0;1.7334,3.0126,0;.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;5.2065,7.0178,0;.8674,-.4976,0;.8674,1.5126,0;5.1991,4.0101,0;6.0666,4.5076,0;.0014,3.0126,0;5.1962,3.0101,0;5.2065,6.0178,0;.8717,-4.5027,0;-.8722,-3.5079,0;2.1632,5.762,0;2.1654,-1.7482,0;3.4656,6.5152,0;2.1708,-3.2476,0;3.4633,3.5101,0;-.435,-1.7508,0;1.3004,4.2626,0;2.1664,2.7626,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;4.7065,7.0178,0;5.7065,7.0178,0;5.2065,7.5178,0;

Duplicates CHEMBL5198431_t0;CHEMBL5198431_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198431_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198431_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198431_t0.sdf

Formula	C₂₀H₁₉F₂N₃O₄
MW	403.39
InChIKey	ZKQHTUGDRVCANN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.69
logP	3.6611
PSA	82.44
MR	110.971
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.74933
PM7_Total_Energy_ev	-5379.59602
PM7_Electronic_Energy_ev	-38145.41867
PM7_Dipole_Debye	7.1692
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.545
PM7_LUMO_Energy_ev	-1.227
PM7_COSMO_Area_square_ang	410.24
PM7_COSMO_Volue_cubic_ang	453.11
PM7_Electron_Affinity_ev	1.227
PM7_Ionization_Energy_ev	8.545
PM7_Energy_Gap_ev	7.318
PM7_Global_Hardness_ev	3.659
PM7_Global_Softness_ev	0.2732987154960372
PM7_Chemical_Potential_ev	-4.886
PM7_Electronigativity_ev	4.886
PM7_Back_Donation_Energy_ev	-0.91475
PM7_Electrophilicity_ev	3.2622295709210167
OPENEYE_Name	(~{E})-1-[4-(3,4-difluorophenyl)piperazin-1-yl]-3-(4-methoxy-3-nitro-phenyl)prop-2-en-1-one
SMILES	c1cc(c(cc1C=CC(=O)N2CCN(CC2)c3ccc(c(c3)F)F)[N+](=O)[O-])OC
Canonical_SMILES	COc1ccc(cc1[N](=O)O)/C=C/C(=O)N1CCN(CC1)c1ccc(c(c1)F)F
InChI	1/C20H19F2N3O4/c1-29-19-6-2-14(12-18(19)25(27)28)3-7-20(26)24-10-8-23(9-11-24)15-4-5-16(21)17(22)13-15/h2-7,12-13H,8-11H2,1H3
InChI_3D	1S/C20H20F2N3O4/c1-29-19-6-2-14(12-18(19)25(27)28)3-7-20(26)24-10-8-23(9-11-24)15-4-5-16(21)17(22)13-15/h2-7,12-13H,8-11H2,1H3,(H,27,28)/b7-3+
AuxInfo	1/0/N:20,1,13,2,4,3,14,16,17,18,19,5,6,7,8,11,12,9,10,15,28,29,21,22,23,25,24,26,27/E:(8,9)(10,11)(27,28)/CRV:25.5/rA:48nCCCCCCCCCCCCCCCCCCCCNNN+O-OOOFFHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s5;s3d9;s4;s6d11;s7;w13;s14;;;s16;s17;;s8s16s17;s15s18s19;s9;s23;d15;d23;s10s20;s11;s12;s1;s2;s3;s4;s5;s6;s13;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;/rC:2.5965,5.5126,0;1.7327,-1.9989,0;3.4671,6.0152,0;1.7371,-2.9989,0;3.464,4.0101,0;-.0024,-2.0015,0;2.5995,4.5126,0;.8674,-1.4976,0;4.3346,4.5127,0;4.3405,5.5178,0;.8673,-3.5028,0;-.0069,-3.0066,0;1.7334,4.0126,0;1.7334,3.0126,0;.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;5.2065,7.0178,0;.8674,-.4976,0;.8674,1.5126,0;5.1991,4.0101,0;6.0666,4.5076,0;.0014,3.0126,0;5.1962,3.0101,0;5.2065,6.0178,0;.8717,-4.5027,0;-.8722,-3.5079,0;2.1632,5.762,0;2.1654,-1.7482,0;3.4656,6.5152,0;2.1708,-3.2476,0;3.4633,3.5101,0;-.435,-1.7508,0;1.3004,4.2626,0;2.1664,2.7626,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;4.7065,7.0178,0;5.7065,7.0178,0;5.2065,7.5178,0;
Duplicates	CHEMBL5198431_t0;CHEMBL5198431_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198431_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198431_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198431_t0.sdf