CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190723 (2532976)

Formula C₁₉H₁₈ClFN₂O

MW 344.82

InChIKey BQYMNQZRSKGOJJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.02

logP 3.844

PSA 23.55

MR 102.289

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.20502

PM7_Total_Energy_ev -3975.91565

PM7_Electronic_Energy_ev -27344.90313

PM7_Dipole_Debye 1.67611

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.284

PM7_LUMO_Energy_ev -1.011

PM7_COSMO_Area_square_ang 366.17

PM7_COSMO_Volue_cubic_ang 402.26

PM7_Electron_Affinity_ev 1.011

PM7_Ionization_Energy_ev 8.284

PM7_Energy_Gap_ev 7.273

PM7_Global_Hardness_ev 3.6365

PM7_Global_Softness_ev 0.27498968788670425

PM7_Chemical_Potential_ev -4.6475

PM7_Electronigativity_ev 4.6475

PM7_Back_Donation_Energy_ev -0.909125

PM7_Electrophilicity_ev 2.969786367386223

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

SMILES c1cc(ccc1C=CC(=O)N2CCN(CC2)c3ccc(cc3)F)Cl

Canonical_SMILES Fc1ccc(cc1)N1CCN(CC1)C(=O)/C=C/c1ccc(cc1)Cl

InChI 1/C19H18ClFN2O/c20-16-4-1-15(2-5-16)3-10-19(24)23-13-11-22(12-14-23)18-8-6-17(21)7-9-18/h1-10H,11-14H2

InChI_3D 1S/C19H18ClFN2O/c20-16-4-1-15(2-5-16)3-10-19(24)23-13-11-22(12-14-23)18-8-6-17(21)7-9-18/h1-10H,11-14H2/b10-3+

AuxInfo 1/0/N:1,2,13,7,8,5,6,3,4,14,16,17,18,19,9,12,11,10,15,24,23,20,21,22/E:(1,2)(4,5)(6,7)(8,9)(11,12)(13,14)/rA:42nCCCCCCCCCCCCCCCCCCCNNOFClHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;s1d2;s3d4;s5d6;s7d8;s9;w13;s14;;;s16;s17;s10s16s17;s15s18s19;d15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s16;s16;s17;s17;s18;s18;s19;s19;/rC:2.5965,5.5126,0;3.464,4.0101,0;1.7349,-1.9951,0;-.0001,-1.9951,0;1.7349,-3.0003,0;-.0001,-3.0003,0;3.4671,6.0152,0;4.3346,4.5127,0;2.5995,4.5126,0;.8674,-1.4976,0;.8674,-3.508,0;4.3405,5.5178,0;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;.8674,-.4976,0;.8674,1.5126,0;.0014,3.0126,0;.8674,-4.508,0;5.2065,6.0178,0;2.1632,5.762,0;3.4633,3.5101,0;2.1675,-1.7445,0;-.4328,-1.7445,0;2.1686,-3.249,0;-.4338,-3.249,0;3.4656,6.5152,0;4.7669,4.2614,0;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;

Duplicates CHEMBL5190723

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190723.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190723.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190723.sdf

Formula	C₁₉H₁₈ClFN₂O
MW	344.82
InChIKey	BQYMNQZRSKGOJJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.02
logP	3.844
PSA	23.55
MR	102.289
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.20502
PM7_Total_Energy_ev	-3975.91565
PM7_Electronic_Energy_ev	-27344.90313
PM7_Dipole_Debye	1.67611
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.284
PM7_LUMO_Energy_ev	-1.011
PM7_COSMO_Area_square_ang	366.17
PM7_COSMO_Volue_cubic_ang	402.26
PM7_Electron_Affinity_ev	1.011
PM7_Ionization_Energy_ev	8.284
PM7_Energy_Gap_ev	7.273
PM7_Global_Hardness_ev	3.6365
PM7_Global_Softness_ev	0.27498968788670425
PM7_Chemical_Potential_ev	-4.6475
PM7_Electronigativity_ev	4.6475
PM7_Back_Donation_Energy_ev	-0.909125
PM7_Electrophilicity_ev	2.969786367386223
OPENEYE_Name	(~{E})-3-(4-chlorophenyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-en-1-one
SMILES	c1cc(ccc1C=CC(=O)N2CCN(CC2)c3ccc(cc3)F)Cl
Canonical_SMILES	Fc1ccc(cc1)N1CCN(CC1)C(=O)/C=C/c1ccc(cc1)Cl
InChI	1/C19H18ClFN2O/c20-16-4-1-15(2-5-16)3-10-19(24)23-13-11-22(12-14-23)18-8-6-17(21)7-9-18/h1-10H,11-14H2
InChI_3D	1S/C19H18ClFN2O/c20-16-4-1-15(2-5-16)3-10-19(24)23-13-11-22(12-14-23)18-8-6-17(21)7-9-18/h1-10H,11-14H2/b10-3+
AuxInfo	1/0/N:1,2,13,7,8,5,6,3,4,14,16,17,18,19,9,12,11,10,15,24,23,20,21,22/E:(1,2)(4,5)(6,7)(8,9)(11,12)(13,14)/rA:42nCCCCCCCCCCCCCCCCCCCNNOFClHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;s1d2;s3d4;s5d6;s7d8;s9;w13;s14;;;s16;s17;s10s16s17;s15s18s19;d15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s16;s16;s17;s17;s18;s18;s19;s19;/rC:2.5965,5.5126,0;3.464,4.0101,0;1.7349,-1.9951,0;-.0001,-1.9951,0;1.7349,-3.0003,0;-.0001,-3.0003,0;3.4671,6.0152,0;4.3346,4.5127,0;2.5995,4.5126,0;.8674,-1.4976,0;.8674,-3.508,0;4.3405,5.5178,0;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;.8674,-.4976,0;.8674,1.5126,0;.0014,3.0126,0;.8674,-4.508,0;5.2065,6.0178,0;2.1632,5.762,0;3.4633,3.5101,0;2.1675,-1.7445,0;-.4328,-1.7445,0;2.1686,-3.249,0;-.4338,-3.249,0;3.4656,6.5152,0;4.7669,4.2614,0;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;
Duplicates	CHEMBL5190723
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190723.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190723.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190723.sdf