CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187202_p0_t0 (2529098)

Formula C₂₂H₂₁FN₄O₃

MW 408.43

InChIKey HLOKDFAILZNLKF-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.74

logP 2.0131

PSA 66.4

MR 124.57

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.22714

PM7_Total_Energy_ev -5079.42494

PM7_Electronic_Energy_ev -39511.56759

PM7_Dipole_Debye 1.74548

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.319

PM7_LUMO_Energy_ev -0.966

PM7_COSMO_Area_square_ang 412.13

PM7_COSMO_Volue_cubic_ang 460.98

PM7_Electron_Affinity_ev 0.966

PM7_Ionization_Energy_ev 8.319

PM7_Energy_Gap_ev 7.353

PM7_Global_Hardness_ev 3.6765

PM7_Global_Softness_ev 0.27199782401740785

PM7_Chemical_Potential_ev -4.6425

PM7_Electronigativity_ev 4.6425

PM7_Back_Donation_Energy_ev -0.919125

PM7_Electrophilicity_ev 2.931158200734394

OPENEYE_Name (4~{Z})-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylene)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1~{H}-imidazol-5-one

SMILES c1cc2c(cc1C=C3C(=O)NC(=N3)N4CCN(CC4)c5ccc(cc5)F)OCCO2

Canonical_SMILES Fc1ccc(cc1)N1CCN(CC1)C1=N/C(=Cc2ccc3c(c2)OCCO3)/C(=O)N1

InChI 1/C22H21FN4O3/c23-16-2-4-17(5-3-16)26-7-9-27(10-8-26)22-24-18(21(28)25-22)13-15-1-6-19-20(14-15)30-12-11-29-19/h1-6,13-14H,7-12H2,(H,24,25,28)/f/h25H

InChI_3D 1S/C22H21FN4O3/c23-16-2-4-17(5-3-16)26-7-9-27(10-8-26)22-24-18(21(28)25-22)13-15-1-6-19-20(14-15)30-12-11-29-19/h1-6,13-14H,7-12H2,(H,24,25,28)/b18-13-

AuxInfo 1/1/N:1,5,6,2,3,4,17,18,19,20,21,22,16,7,8,12,9,13,10,11,14,15,30,23,24,25,26,27,28,29/E:(2,3)(4,5)(7,8)(9,10)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1d7;s2d3;s4;s7d10;s5d6;;s13;;s8w13;;;s17;s18;;s21;s13d15;s14s15;s9s17s18;s15s19s20;d14;s10s21;s11s22;s12;s1;s2;s3;s4;s5;s6;s7;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;/rC:-1.8088,5.5722,0;1.7349,-1.9951,0;-.0001,-1.9951,0;-2.8093,5.4715,0;1.7349,-3.0003,0;-.0001,-3.0003,0;-1.6247,3.846,0;-1.2165,4.7594,0;.8674,-1.4976,0;-3.2116,4.5499,0;-2.6204,3.7364,0;.8674,-3.508,0;.3658,4.0549,0;1.3658,4.0536,0;.8674,2.5126,0;-.222,4.8639,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-4.6173,3.5283,0;-4.0261,2.7148,0;.0576,3.1021,0;1.6795,3.1038,0;.8674,-.4976,0;.8674,1.5126,0;1.9522,4.8636,0;-4.2094,4.4498,0;-3.027,2.8227,0;.8674,-4.508,0;-1.6047,6.0287,0;2.1675,-1.7445,0;-.4328,-1.7445,0;-3.1037,5.8755,0;2.1686,-3.249,0;-.4338,-3.249,0;-1.3301,3.442,0;-.0186,5.3207,0;-.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;-5.0322,3.8073,0;-4.9643,3.1684,0;-4.4752,2.4951,0;-3.8873,2.2344,0;2.1554,2.9506,0;

Duplicates CHEMBL5187202_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187202_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187202_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187202_p0_t0.sdf

Formula	C₂₂H₂₁FN₄O₃
MW	408.43
InChIKey	HLOKDFAILZNLKF-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.74
logP	2.0131
PSA	66.4
MR	124.57
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.22714
PM7_Total_Energy_ev	-5079.42494
PM7_Electronic_Energy_ev	-39511.56759
PM7_Dipole_Debye	1.74548
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.319
PM7_LUMO_Energy_ev	-0.966
PM7_COSMO_Area_square_ang	412.13
PM7_COSMO_Volue_cubic_ang	460.98
PM7_Electron_Affinity_ev	0.966
PM7_Ionization_Energy_ev	8.319
PM7_Energy_Gap_ev	7.353
PM7_Global_Hardness_ev	3.6765
PM7_Global_Softness_ev	0.27199782401740785
PM7_Chemical_Potential_ev	-4.6425
PM7_Electronigativity_ev	4.6425
PM7_Back_Donation_Energy_ev	-0.919125
PM7_Electrophilicity_ev	2.931158200734394
OPENEYE_Name	(4~{Z})-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylene)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1~{H}-imidazol-5-one
SMILES	c1cc2c(cc1C=C3C(=O)NC(=N3)N4CCN(CC4)c5ccc(cc5)F)OCCO2
Canonical_SMILES	Fc1ccc(cc1)N1CCN(CC1)C1=N/C(=Cc2ccc3c(c2)OCCO3)/C(=O)N1
InChI	1/C22H21FN4O3/c23-16-2-4-17(5-3-16)26-7-9-27(10-8-26)22-24-18(21(28)25-22)13-15-1-6-19-20(14-15)30-12-11-29-19/h1-6,13-14H,7-12H2,(H,24,25,28)/f/h25H
InChI_3D	1S/C22H21FN4O3/c23-16-2-4-17(5-3-16)26-7-9-27(10-8-26)22-24-18(21(28)25-22)13-15-1-6-19-20(14-15)30-12-11-29-19/h1-6,13-14H,7-12H2,(H,24,25,28)/b18-13-
AuxInfo	1/1/N:1,5,6,2,3,4,17,18,19,20,21,22,16,7,8,12,9,13,10,11,14,15,30,23,24,25,26,27,28,29/E:(2,3)(4,5)(7,8)(9,10)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1d7;s2d3;s4;s7d10;s5d6;;s13;;s8w13;;;s17;s18;;s21;s13d15;s14s15;s9s17s18;s15s19s20;d14;s10s21;s11s22;s12;s1;s2;s3;s4;s5;s6;s7;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;/rC:-1.8088,5.5722,0;1.7349,-1.9951,0;-.0001,-1.9951,0;-2.8093,5.4715,0;1.7349,-3.0003,0;-.0001,-3.0003,0;-1.6247,3.846,0;-1.2165,4.7594,0;.8674,-1.4976,0;-3.2116,4.5499,0;-2.6204,3.7364,0;.8674,-3.508,0;.3658,4.0549,0;1.3658,4.0536,0;.8674,2.5126,0;-.222,4.8639,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-4.6173,3.5283,0;-4.0261,2.7148,0;.0576,3.1021,0;1.6795,3.1038,0;.8674,-.4976,0;.8674,1.5126,0;1.9522,4.8636,0;-4.2094,4.4498,0;-3.027,2.8227,0;.8674,-4.508,0;-1.6047,6.0287,0;2.1675,-1.7445,0;-.4328,-1.7445,0;-3.1037,5.8755,0;2.1686,-3.249,0;-.4338,-3.249,0;-1.3301,3.442,0;-.0186,5.3207,0;-.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;-5.0322,3.8073,0;-4.9643,3.1684,0;-4.4752,2.4951,0;-3.8873,2.2344,0;2.1554,2.9506,0;
Duplicates	CHEMBL5187202_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187202_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187202_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187202_p0_t0.sdf