CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198971 (2541926)

Formula C₁₉H₁₇Cl₂FN₂O

MW 379.26

InChIKey MZLYPZZYHFLPGT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 25

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 4.63

logP 4.4974

PSA 23.55

MR 107.299

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.57136

PM7_Total_Energy_ev -4229.42

PM7_Electronic_Energy_ev -29292.95676

PM7_Dipole_Debye 3.51891

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.548

PM7_LUMO_Energy_ev -1.057

PM7_COSMO_Area_square_ang 384.04

PM7_COSMO_Volue_cubic_ang 423.97

PM7_Electron_Affinity_ev 1.057

PM7_Ionization_Energy_ev 8.548

PM7_Energy_Gap_ev 7.491

PM7_Global_Hardness_ev 3.7455

PM7_Global_Softness_ev 0.2669870511280203

PM7_Chemical_Potential_ev -4.8025

PM7_Electronigativity_ev 4.8025

PM7_Back_Donation_Energy_ev -0.936375

PM7_Electrophilicity_ev 3.078895507942865

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

SMILES c1cc(ccc1C=CC(=O)N2CCN(CC2)c3ccc(c(c3)Cl)F)Cl

Canonical_SMILES Clc1ccc(cc1)/C=C/C(=O)N1CCN(CC1)c1ccc(c(c1)Cl)F

InChI 1/C19H17Cl2FN2O/c20-15-4-1-14(2-5-15)3-8-19(25)24-11-9-23(10-12-24)16-6-7-18(22)17(21)13-16/h1-8,13H,9-12H2

InChI_3D 1S/C19H17Cl2FN2O/c20-15-4-1-14(2-5-15)3-8-19(25)24-11-9-23(10-12-24)16-6-7-18(22)17(21)13-16/h1-8,13H,9-12H2/b8-3+

AuxInfo 1/0/N:1,2,13,5,6,3,4,14,16,17,18,19,7,8,11,9,12,10,15,24,25,23,20,21,22/E:(1,2)(4,5)(9,10)(11,12)/rA:42nCCCCCCCCCCCCCCCCCCCNNOFClClHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;s3d7;s4;s5d6;s7d10;s8;w13;s14;;;s16;s17;s9s16s17;s15s18s19;d15;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;s17;s17;s18;s18;s19;s19;/rC:2.5965,5.5126,0;3.464,4.0101,0;1.7327,-1.9989,0;1.7371,-2.9989,0;3.4671,6.0152,0;4.3346,4.5127,0;-.0024,-2.0015,0;2.5995,4.5126,0;.8674,-1.4976,0;.8673,-3.5028,0;4.3405,5.5178,0;-.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;.8674,-.4976,0;.8674,1.5126,0;.0014,3.0126,0;.8717,-4.5027,0;5.2065,6.0178,0;-.8722,-3.5079,0;2.1632,5.762,0;3.4633,3.5101,0;2.1654,-1.7482,0;2.1708,-3.2476,0;3.4656,6.5152,0;4.7669,4.2614,0;-.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;

Duplicates CHEMBL5198971

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198971.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198971.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198971.sdf

Formula	C₁₉H₁₇Cl₂FN₂O
MW	379.26
InChIKey	MZLYPZZYHFLPGT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	25
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	4.63
logP	4.4974
PSA	23.55
MR	107.299
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.57136
PM7_Total_Energy_ev	-4229.42
PM7_Electronic_Energy_ev	-29292.95676
PM7_Dipole_Debye	3.51891
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.548
PM7_LUMO_Energy_ev	-1.057
PM7_COSMO_Area_square_ang	384.04
PM7_COSMO_Volue_cubic_ang	423.97
PM7_Electron_Affinity_ev	1.057
PM7_Ionization_Energy_ev	8.548
PM7_Energy_Gap_ev	7.491
PM7_Global_Hardness_ev	3.7455
PM7_Global_Softness_ev	0.2669870511280203
PM7_Chemical_Potential_ev	-4.8025
PM7_Electronigativity_ev	4.8025
PM7_Back_Donation_Energy_ev	-0.936375
PM7_Electrophilicity_ev	3.078895507942865
OPENEYE_Name	(~{E})-1-[4-(3-chloro-4-fluoro-phenyl)piperazin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
SMILES	c1cc(ccc1C=CC(=O)N2CCN(CC2)c3ccc(c(c3)Cl)F)Cl
Canonical_SMILES	Clc1ccc(cc1)/C=C/C(=O)N1CCN(CC1)c1ccc(c(c1)Cl)F
InChI	1/C19H17Cl2FN2O/c20-15-4-1-14(2-5-15)3-8-19(25)24-11-9-23(10-12-24)16-6-7-18(22)17(21)13-16/h1-8,13H,9-12H2
InChI_3D	1S/C19H17Cl2FN2O/c20-15-4-1-14(2-5-15)3-8-19(25)24-11-9-23(10-12-24)16-6-7-18(22)17(21)13-16/h1-8,13H,9-12H2/b8-3+
AuxInfo	1/0/N:1,2,13,5,6,3,4,14,16,17,18,19,7,8,11,9,12,10,15,24,25,23,20,21,22/E:(1,2)(4,5)(9,10)(11,12)/rA:42nCCCCCCCCCCCCCCCCCCCNNOFClClHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;s3d7;s4;s5d6;s7d10;s8;w13;s14;;;s16;s17;s9s16s17;s15s18s19;d15;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;s17;s17;s18;s18;s19;s19;/rC:2.5965,5.5126,0;3.464,4.0101,0;1.7327,-1.9989,0;1.7371,-2.9989,0;3.4671,6.0152,0;4.3346,4.5127,0;-.0024,-2.0015,0;2.5995,4.5126,0;.8674,-1.4976,0;.8673,-3.5028,0;4.3405,5.5178,0;-.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;.8674,-.4976,0;.8674,1.5126,0;.0014,3.0126,0;.8717,-4.5027,0;5.2065,6.0178,0;-.8722,-3.5079,0;2.1632,5.762,0;3.4633,3.5101,0;2.1654,-1.7482,0;2.1708,-3.2476,0;3.4656,6.5152,0;4.7669,4.2614,0;-.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;
Duplicates	CHEMBL5198971
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198971.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198971.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198971.sdf