CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185521 (2527307)

Formula C₂₀H₁₉FN₂O₃

MW 354.38

InChIKey SLZJAUOYDRKVTP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.13

logP 2.9193

PSA 42.01

MR 103.342

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.57367

PM7_Total_Energy_ev -4434.95414

PM7_Electronic_Energy_ev -31291.80366

PM7_Dipole_Debye 4.02016

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.234

PM7_LUMO_Energy_ev -0.815

PM7_COSMO_Area_square_ang 372.3

PM7_COSMO_Volue_cubic_ang 409.41

PM7_Electron_Affinity_ev 0.815

PM7_Ionization_Energy_ev 8.234

PM7_Energy_Gap_ev 7.419

PM7_Global_Hardness_ev 3.7095

PM7_Global_Softness_ev 0.2695781102574471

PM7_Chemical_Potential_ev -4.5245

PM7_Electronigativity_ev 4.5245

PM7_Back_Donation_Energy_ev -0.927375

PM7_Electrophilicity_ev 2.7592802601428765

OPENEYE_Name (~{E})-3-(1,3-benzodioxol-5-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-en-1-one

SMILES c1cc2c(cc1C=CC(=O)N3CCN(CC3)c4ccc(cc4)F)OCO2

Canonical_SMILES Fc1ccc(cc1)N1CCN(CC1)C(=O)/C=C/c1ccc2c(c1)OCO2

InChI 1/C20H19FN2O3/c21-16-3-5-17(6-4-16)22-9-11-23(12-10-22)20(24)8-2-15-1-7-18-19(13-15)26-14-25-18/h1-8,13H,9-12,14H2

InChI_3D 1S/C20H19FN2O3/c21-16-3-5-17(6-4-16)22-9-11-23(12-10-22)20(24)8-2-15-1-7-18-19(13-15)26-14-25-18/h1-8,13H,9-12,14H2/b8-2+

AuxInfo 1/0/N:1,13,5,6,2,3,4,14,16,17,18,19,7,20,8,12,9,10,11,15,26,21,22,23,24,25/E:(3,4)(5,6)(9,10)(11,12)/rA:45nCCCCCCCCCCCCCCCCCCCCNNOOOFHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1d7;s2d3;s4;s7d10;s5d6;s8;w13;s14;;;s16;s17;;s9s16s17;s15s18s19;d15;s10s20;s11s20;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:2.6009,5.5184,0;1.7349,-1.9951,0;-.0001,-1.9951,0;3.4696,6.0251,0;1.7349,-3.0003,0;-.0001,-3.0003,0;3.4668,4.0135,0;2.5995,4.5126,0;.8674,-1.4976,0;4.3369,5.516,0;4.3354,4.5089,0;.8674,-3.508,0;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;5.886,5.0102,0;.8674,-.4976,0;.8674,1.5126,0;.0014,3.0126,0;5.2951,5.8256,0;5.2928,4.1962,0;.8674,-4.508,0;2.1675,5.7677,0;2.1675,-1.7445,0;-.4328,-1.7445,0;3.4703,6.5251,0;2.1686,-3.249,0;-.4338,-3.249,0;3.4658,3.5135,0;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;6.258,5.3443,0;6.2571,4.6751,0;

Duplicates CHEMBL5185521

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185521.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185521.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185521.sdf

Formula	C₂₀H₁₉FN₂O₃
MW	354.38
InChIKey	SLZJAUOYDRKVTP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.13
logP	2.9193
PSA	42.01
MR	103.342
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.57367
PM7_Total_Energy_ev	-4434.95414
PM7_Electronic_Energy_ev	-31291.80366
PM7_Dipole_Debye	4.02016
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.234
PM7_LUMO_Energy_ev	-0.815
PM7_COSMO_Area_square_ang	372.3
PM7_COSMO_Volue_cubic_ang	409.41
PM7_Electron_Affinity_ev	0.815
PM7_Ionization_Energy_ev	8.234
PM7_Energy_Gap_ev	7.419
PM7_Global_Hardness_ev	3.7095
PM7_Global_Softness_ev	0.2695781102574471
PM7_Chemical_Potential_ev	-4.5245
PM7_Electronigativity_ev	4.5245
PM7_Back_Donation_Energy_ev	-0.927375
PM7_Electrophilicity_ev	2.7592802601428765
OPENEYE_Name	(~{E})-3-(1,3-benzodioxol-5-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-en-1-one
SMILES	c1cc2c(cc1C=CC(=O)N3CCN(CC3)c4ccc(cc4)F)OCO2
Canonical_SMILES	Fc1ccc(cc1)N1CCN(CC1)C(=O)/C=C/c1ccc2c(c1)OCO2
InChI	1/C20H19FN2O3/c21-16-3-5-17(6-4-16)22-9-11-23(12-10-22)20(24)8-2-15-1-7-18-19(13-15)26-14-25-18/h1-8,13H,9-12,14H2
InChI_3D	1S/C20H19FN2O3/c21-16-3-5-17(6-4-16)22-9-11-23(12-10-22)20(24)8-2-15-1-7-18-19(13-15)26-14-25-18/h1-8,13H,9-12,14H2/b8-2+
AuxInfo	1/0/N:1,13,5,6,2,3,4,14,16,17,18,19,7,20,8,12,9,10,11,15,26,21,22,23,24,25/E:(3,4)(5,6)(9,10)(11,12)/rA:45nCCCCCCCCCCCCCCCCCCCCNNOOOFHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1d7;s2d3;s4;s7d10;s5d6;s8;w13;s14;;;s16;s17;;s9s16s17;s15s18s19;d15;s10s20;s11s20;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:2.6009,5.5184,0;1.7349,-1.9951,0;-.0001,-1.9951,0;3.4696,6.0251,0;1.7349,-3.0003,0;-.0001,-3.0003,0;3.4668,4.0135,0;2.5995,4.5126,0;.8674,-1.4976,0;4.3369,5.516,0;4.3354,4.5089,0;.8674,-3.508,0;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;5.886,5.0102,0;.8674,-.4976,0;.8674,1.5126,0;.0014,3.0126,0;5.2951,5.8256,0;5.2928,4.1962,0;.8674,-4.508,0;2.1675,5.7677,0;2.1675,-1.7445,0;-.4328,-1.7445,0;3.4703,6.5251,0;2.1686,-3.249,0;-.4338,-3.249,0;3.4658,3.5135,0;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;6.258,5.3443,0;6.2571,4.6751,0;
Duplicates	CHEMBL5185521
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185521.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185521.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185521.sdf