CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197854 (2540759)

Formula C₂₀H₁₉Cl₂FN₂O₂

MW 409.29

InChIKey ATGKBJJFAMYVOO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.49

logP 4.506

PSA 32.78

MR 113.791

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.78492

PM7_Total_Energy_ev -4674.1579

PM7_Electronic_Energy_ev -33798.23345

PM7_Dipole_Debye 6.30478

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.526

PM7_LUMO_Energy_ev -0.915

PM7_COSMO_Area_square_ang 406.54

PM7_COSMO_Volue_cubic_ang 456.62

PM7_Electron_Affinity_ev 0.915

PM7_Ionization_Energy_ev 8.526

PM7_Energy_Gap_ev 7.611

PM7_Global_Hardness_ev 3.8055

PM7_Global_Softness_ev 0.2627775587964788

PM7_Chemical_Potential_ev -4.7205

PM7_Electronigativity_ev 4.7205

PM7_Back_Donation_Energy_ev -0.951375

PM7_Electrophilicity_ev 2.927751970831691

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

SMILES c1cc(c(c(c1)OC)Cl)C=CC(=O)N2CCN(CC2)c3ccc(c(c3)Cl)F

Canonical_SMILES COc1cccc(c1Cl)/C=C/C(=O)N1CCN(CC1)c1ccc(c(c1)Cl)F

InChI 1/C20H19Cl2FN2O2/c1-27-18-4-2-3-14(20(18)22)5-8-19(26)25-11-9-24(10-12-25)15-6-7-17(23)16(21)13-15/h2-8,13H,9-12H2,1H3

InChI_3D 1S/C20H19Cl2FN2O2/c1-27-18-4-2-3-14(20(18)22)5-8-19(26)25-11-9-24(10-12-25)15-6-7-17(23)16(21)13-15/h2-8,13H,9-12H2,1H3/b8-5+

AuxInfo 1/0/N:20,1,2,4,13,3,5,14,16,17,18,19,6,7,8,11,10,9,15,12,26,27,25,21,22,23,24/E:(9,10)(11,12)/rA:46nCCCCCCCCCCCCCCCCCCCCNNOOFClClHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2;s3d6;d4;s5;s6d10;d7s9;s7;w13;s14;;;s16;s17;;s8s16s17;s15s18s19;d15;s9s20;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;/rC:4.3346,4.5074,0;3.4685,4.0074,0;1.7327,-1.9989,0;4.3404,5.5074,0;1.7371,-2.9989,0;-.0024,-2.0015,0;2.5995,4.5126,0;.8674,-1.4976,0;3.4714,6.0126,0;.8673,-3.5028,0;-.0069,-3.0066,0;2.5965,5.5177,0;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;2.6142,7.5177,0;.8674,-.4976,0;.8674,1.5126,0;.0014,3.0126,0;3.4773,7.0126,0;.8717,-4.5027,0;-.8722,-3.5079,0;1.7319,6.0203,0;4.7668,4.2561,0;3.4677,3.5074,0;2.1654,-1.7482,0;4.7745,5.7555,0;2.1708,-3.2476,0;-.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;2.3617,7.0861,0;2.8668,7.9492,0;2.1827,7.7702,0;

Duplicates CHEMBL5197854

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197854.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197854.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197854.sdf

Formula	C₂₀H₁₉Cl₂FN₂O₂
MW	409.29
InChIKey	ATGKBJJFAMYVOO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.49
logP	4.506
PSA	32.78
MR	113.791
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.78492
PM7_Total_Energy_ev	-4674.1579
PM7_Electronic_Energy_ev	-33798.23345
PM7_Dipole_Debye	6.30478
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.526
PM7_LUMO_Energy_ev	-0.915
PM7_COSMO_Area_square_ang	406.54
PM7_COSMO_Volue_cubic_ang	456.62
PM7_Electron_Affinity_ev	0.915
PM7_Ionization_Energy_ev	8.526
PM7_Energy_Gap_ev	7.611
PM7_Global_Hardness_ev	3.8055
PM7_Global_Softness_ev	0.2627775587964788
PM7_Chemical_Potential_ev	-4.7205
PM7_Electronigativity_ev	4.7205
PM7_Back_Donation_Energy_ev	-0.951375
PM7_Electrophilicity_ev	2.927751970831691
OPENEYE_Name	(~{E})-1-[4-(3-chloro-4-fluoro-phenyl)piperazin-1-yl]-3-(2-chloro-3-methoxy-phenyl)prop-2-en-1-one
SMILES	c1cc(c(c(c1)OC)Cl)C=CC(=O)N2CCN(CC2)c3ccc(c(c3)Cl)F
Canonical_SMILES	COc1cccc(c1Cl)/C=C/C(=O)N1CCN(CC1)c1ccc(c(c1)Cl)F
InChI	1/C20H19Cl2FN2O2/c1-27-18-4-2-3-14(20(18)22)5-8-19(26)25-11-9-24(10-12-25)15-6-7-17(23)16(21)13-15/h2-8,13H,9-12H2,1H3
InChI_3D	1S/C20H19Cl2FN2O2/c1-27-18-4-2-3-14(20(18)22)5-8-19(26)25-11-9-24(10-12-25)15-6-7-17(23)16(21)13-15/h2-8,13H,9-12H2,1H3/b8-5+
AuxInfo	1/0/N:20,1,2,4,13,3,5,14,16,17,18,19,6,7,8,11,10,9,15,12,26,27,25,21,22,23,24/E:(9,10)(11,12)/rA:46nCCCCCCCCCCCCCCCCCCCCNNOOFClClHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2;s3d6;d4;s5;s6d10;d7s9;s7;w13;s14;;;s16;s17;;s8s16s17;s15s18s19;d15;s9s20;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;/rC:4.3346,4.5074,0;3.4685,4.0074,0;1.7327,-1.9989,0;4.3404,5.5074,0;1.7371,-2.9989,0;-.0024,-2.0015,0;2.5995,4.5126,0;.8674,-1.4976,0;3.4714,6.0126,0;.8673,-3.5028,0;-.0069,-3.0066,0;2.5965,5.5177,0;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;2.6142,7.5177,0;.8674,-.4976,0;.8674,1.5126,0;.0014,3.0126,0;3.4773,7.0126,0;.8717,-4.5027,0;-.8722,-3.5079,0;1.7319,6.0203,0;4.7668,4.2561,0;3.4677,3.5074,0;2.1654,-1.7482,0;4.7745,5.7555,0;2.1708,-3.2476,0;-.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;2.3617,7.0861,0;2.8668,7.9492,0;2.1827,7.7702,0;
Duplicates	CHEMBL5197854
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197854.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197854.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197854.sdf