CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192010 (2534366)

Formula C₂₀H₂₀ClFN₂O₂

MW 374.84

InChIKey WCQOVEJEDIQVFU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

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 3.87

logP 3.8526

PSA 32.78

MR 108.781

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.208

PM7_Total_Energy_ev -4420.79296

PM7_Electronic_Energy_ev -31405.20764

PM7_Dipole_Debye 6.88711

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.48

PM7_LUMO_Energy_ev -0.745

PM7_COSMO_Area_square_ang 393.6

PM7_COSMO_Volue_cubic_ang 433.63

PM7_Electron_Affinity_ev 0.745

PM7_Ionization_Energy_ev 8.48

PM7_Energy_Gap_ev 7.735

PM7_Global_Hardness_ev 3.8675

PM7_Global_Softness_ev 0.2585649644473174

PM7_Chemical_Potential_ev -4.6125

PM7_Electronigativity_ev 4.6125

PM7_Back_Donation_Energy_ev -0.966875

PM7_Electrophilicity_ev 2.750505009696186

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

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

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

InChI 1/C20H20ClFN2O2/c1-26-17-4-2-3-15(13-17)5-8-20(25)24-11-9-23(10-12-24)16-6-7-19(22)18(21)14-16/h2-8,13-14H,9-12H2,1H3

InChI_3D 1S/C20H20ClFN2O2/c1-26-17-4-2-3-15(13-17)5-8-20(25)24-11-9-23(10-12-24)16-6-7-19(22)18(21)14-16/h2-8,13-14H,9-12H2,1H3/b8-5+

AuxInfo 1/0/N:20,1,2,4,13,3,5,14,16,17,18,19,6,7,8,9,10,12,11,15,26,25,21,22,23,24/E:(9,10)(11,12)/rA:46nCCCCCCCCCCCCCCCCCCCCNNOOFClHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s3d7;d4s6;s5;s7d11;s8;w13;s14;;;s16;s17;;s9s16s17;s15s18s19;d15;s10s20;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;/rC:3.4648,6.0164,0;2.6009,5.5126,0;1.7327,-1.9989,0;4.336,5.5151,0;1.7371,-2.9989,0;3.4707,4.0113,0;-.0024,-2.0015,0;2.5995,4.5126,0;.8674,-1.4976,0;4.3434,4.51,0;.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;6.0755,4.5125,0;.8674,-.4976,0;.8674,1.5126,0;.0014,3.0126,0;5.2102,4.0112,0;.8717,-4.5027,0;-.8722,-3.5079,0;3.4633,6.5164,0;2.1675,5.762,0;2.1654,-1.7482,0;4.7679,5.767,0;2.1708,-3.2476,0;3.47,3.5113,0;-.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;5.8248,4.9451,0;6.3261,4.0798,0;6.5081,4.7631,0;

Duplicates CHEMBL5192010

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192010.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192010.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192010.sdf

Formula	C₂₀H₂₀ClFN₂O₂
MW	374.84
InChIKey	WCQOVEJEDIQVFU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
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	3.87
logP	3.8526
PSA	32.78
MR	108.781
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.208
PM7_Total_Energy_ev	-4420.79296
PM7_Electronic_Energy_ev	-31405.20764
PM7_Dipole_Debye	6.88711
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.48
PM7_LUMO_Energy_ev	-0.745
PM7_COSMO_Area_square_ang	393.6
PM7_COSMO_Volue_cubic_ang	433.63
PM7_Electron_Affinity_ev	0.745
PM7_Ionization_Energy_ev	8.48
PM7_Energy_Gap_ev	7.735
PM7_Global_Hardness_ev	3.8675
PM7_Global_Softness_ev	0.2585649644473174
PM7_Chemical_Potential_ev	-4.6125
PM7_Electronigativity_ev	4.6125
PM7_Back_Donation_Energy_ev	-0.966875
PM7_Electrophilicity_ev	2.750505009696186
OPENEYE_Name	(~{E})-1-[4-(3-chloro-4-fluoro-phenyl)piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
SMILES	c1cc(cc(c1)OC)C=CC(=O)N2CCN(CC2)c3ccc(c(c3)Cl)F
Canonical_SMILES	COc1cccc(c1)/C=C/C(=O)N1CCN(CC1)c1ccc(c(c1)Cl)F
InChI	1/C20H20ClFN2O2/c1-26-17-4-2-3-15(13-17)5-8-20(25)24-11-9-23(10-12-24)16-6-7-19(22)18(21)14-16/h2-8,13-14H,9-12H2,1H3
InChI_3D	1S/C20H20ClFN2O2/c1-26-17-4-2-3-15(13-17)5-8-20(25)24-11-9-23(10-12-24)16-6-7-19(22)18(21)14-16/h2-8,13-14H,9-12H2,1H3/b8-5+
AuxInfo	1/0/N:20,1,2,4,13,3,5,14,16,17,18,19,6,7,8,9,10,12,11,15,26,25,21,22,23,24/E:(9,10)(11,12)/rA:46nCCCCCCCCCCCCCCCCCCCCNNOOFClHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s3d7;d4s6;s5;s7d11;s8;w13;s14;;;s16;s17;;s9s16s17;s15s18s19;d15;s10s20;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;/rC:3.4648,6.0164,0;2.6009,5.5126,0;1.7327,-1.9989,0;4.336,5.5151,0;1.7371,-2.9989,0;3.4707,4.0113,0;-.0024,-2.0015,0;2.5995,4.5126,0;.8674,-1.4976,0;4.3434,4.51,0;.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;6.0755,4.5125,0;.8674,-.4976,0;.8674,1.5126,0;.0014,3.0126,0;5.2102,4.0112,0;.8717,-4.5027,0;-.8722,-3.5079,0;3.4633,6.5164,0;2.1675,5.762,0;2.1654,-1.7482,0;4.7679,5.767,0;2.1708,-3.2476,0;3.47,3.5113,0;-.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;5.8248,4.9451,0;6.3261,4.0798,0;6.5081,4.7631,0;
Duplicates	CHEMBL5192010
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192010.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192010.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192010.sdf