CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199519_p0 (2542491)

Formula C₂₁H₂₂Cl₂F₃N₃O₃

MW 492.33

InChIKey DULJPAZJCWTDMY-LKHHGCNMNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.39

logP 5.907

PSA 93.45

MR 116.721

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -259.68194

PM7_Total_Energy_ev -6252.71003

PM7_Electronic_Energy_ev -49455.43801

PM7_Dipole_Debye 4.28686

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.555

PM7_LUMO_Energy_ev -1.244

PM7_COSMO_Area_square_ang 455.75

PM7_COSMO_Volue_cubic_ang 538.62

PM7_Electron_Affinity_ev 1.244

PM7_Ionization_Energy_ev 9.555

PM7_Energy_Gap_ev 8.311

PM7_Global_Hardness_ev 4.1555

PM7_Global_Softness_ev 0.24064492840813378

PM7_Chemical_Potential_ev -5.3995

PM7_Electronigativity_ev 5.3995

PM7_Back_Donation_Energy_ev -1.038875

PM7_Electrophilicity_ev 3.507953344964505

OPENEYE_Name 2-(2-aminoethoxy)-5-chloro-~{N}-[(1~{S})-1-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]-2-methyl-propyl]benzamide

SMILES c1cc(c(cc1C(F)(F)F)Cl)NC(=O)C(C(C)C)NC(=O)c2cc(ccc2OCCN)Cl

Canonical_SMILES NCCOc1ccc(cc1C(=O)N[C@H](C(=O)Nc1ccc(cc1Cl)C(F)(F)F)C(C)C)Cl

InChI 1/C21H22Cl2F3N3O3/c1-11(2)18(20(31)28-16-5-3-12(9-15(16)23)21(24,25)26)29-19(30)14-10-13(22)4-6-17(14)32-8-7-27/h3-6,9-11,18H,7-8,27H2,1-2H3,(H,28,31)(H,29,30)/f/h28-29H

InChI_3D 1S/C21H22Cl2F3N3O3/c1-11(2)18(20(31)28-16-5-3-12(9-15(16)23)21(24,25)26)29-19(30)14-10-13(22)4-6-17(14)32-8-7-27/h3-6,9-11,18H,7-8,27H2,1-2H3,(H,28,31)(H,29,30)/t18-/m0/s1

AuxInfo 1/1/N:15,16,1,4,2,3,17,18,6,5,20,8,11,7,12,9,10,19,13,14,21,31,32,28,29,30,22,23,24,25,26,27/E:(1,2)(24,25,26)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCNNNOOOFFFClClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s5;s1d6;s2;s3d7;s4d5;s6d9;s7;;;;;s17;s14;s15s16s19;s8;s17;s9s14;s13s19;d13;d14;s10s18;s21;s21;s21;s11;s12;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;s22;s22;s23;s24;/rC:;-.8675,.4975,0;-6.9632,-.6127,0;-6.4593,-1.4824,0;-4.958,-.6127,0;.8675,1.5027,0;-5.4619,.2571,0;.8675,.4975,0;-.8675,1.5027,0;-6.4619,.2527,0;-5.4541,-1.4869,0;0,2.0104,0;-4.9645,1.1246,0;-2.5995,1.4976,0;-3.8371,3.36,0;-5.202,2.9899,0;-8.9632,1.115,0;-7.9632,1.1165,0;-3.467,1.995,0;-4.3345,2.4925,0;1.7328,-.0038,0;-9.9632,1.1135,0;-1.735,2.0001,0;-3.9645,1.1275,0;-5.467,1.9891,0;-2.5966,.4976,0;-6.9632,1.118,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;-4.9528,-2.3521,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;-7.4632,-.6127,0;-6.7099,-1.9151,0;-4.458,-.6105,0;1.3012,1.7514,0;-4.2708,3.6087,0;-3.4033,3.1113,0;-3.5884,3.7937,0;-5.4508,2.5562,0;-4.9533,3.4237,0;-5.6358,3.2386,0;-8.9625,.615,0;-8.964,1.615,0;-7.964,1.6165,0;-7.9625,.6165,0;-3.2183,2.4288,0;-4.5833,2.0587,0;-10.2126,.6801,0;-10.2139,1.5461,0;-1.7365,2.5001,0;-3.7132,.6953,0;

Duplicates CHEMBL5199519_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199519_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199519_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199519_p0.sdf

Formula	C₂₁H₂₂Cl₂F₃N₃O₃
MW	492.33
InChIKey	DULJPAZJCWTDMY-LKHHGCNMNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.39
logP	5.907
PSA	93.45
MR	116.721
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-259.68194
PM7_Total_Energy_ev	-6252.71003
PM7_Electronic_Energy_ev	-49455.43801
PM7_Dipole_Debye	4.28686
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.555
PM7_LUMO_Energy_ev	-1.244
PM7_COSMO_Area_square_ang	455.75
PM7_COSMO_Volue_cubic_ang	538.62
PM7_Electron_Affinity_ev	1.244
PM7_Ionization_Energy_ev	9.555
PM7_Energy_Gap_ev	8.311
PM7_Global_Hardness_ev	4.1555
PM7_Global_Softness_ev	0.24064492840813378
PM7_Chemical_Potential_ev	-5.3995
PM7_Electronigativity_ev	5.3995
PM7_Back_Donation_Energy_ev	-1.038875
PM7_Electrophilicity_ev	3.507953344964505
OPENEYE_Name	2-(2-aminoethoxy)-5-chloro-~{N}-[(1~{S})-1-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]-2-methyl-propyl]benzamide
SMILES	c1cc(c(cc1C(F)(F)F)Cl)NC(=O)C(C(C)C)NC(=O)c2cc(ccc2OCCN)Cl
Canonical_SMILES	NCCOc1ccc(cc1C(=O)N[C@H](C(=O)Nc1ccc(cc1Cl)C(F)(F)F)C(C)C)Cl
InChI	1/C21H22Cl2F3N3O3/c1-11(2)18(20(31)28-16-5-3-12(9-15(16)23)21(24,25)26)29-19(30)14-10-13(22)4-6-17(14)32-8-7-27/h3-6,9-11,18H,7-8,27H2,1-2H3,(H,28,31)(H,29,30)/f/h28-29H
InChI_3D	1S/C21H22Cl2F3N3O3/c1-11(2)18(20(31)28-16-5-3-12(9-15(16)23)21(24,25)26)29-19(30)14-10-13(22)4-6-17(14)32-8-7-27/h3-6,9-11,18H,7-8,27H2,1-2H3,(H,28,31)(H,29,30)/t18-/m0/s1
AuxInfo	1/1/N:15,16,1,4,2,3,17,18,6,5,20,8,11,7,12,9,10,19,13,14,21,31,32,28,29,30,22,23,24,25,26,27/E:(1,2)(24,25,26)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCNNNOOOFFFClClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s5;s1d6;s2;s3d7;s4d5;s6d9;s7;;;;;s17;s14;s15s16s19;s8;s17;s9s14;s13s19;d13;d14;s10s18;s21;s21;s21;s11;s12;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;s22;s22;s23;s24;/rC:;-.8675,.4975,0;-6.9632,-.6127,0;-6.4593,-1.4824,0;-4.958,-.6127,0;.8675,1.5027,0;-5.4619,.2571,0;.8675,.4975,0;-.8675,1.5027,0;-6.4619,.2527,0;-5.4541,-1.4869,0;0,2.0104,0;-4.9645,1.1246,0;-2.5995,1.4976,0;-3.8371,3.36,0;-5.202,2.9899,0;-8.9632,1.115,0;-7.9632,1.1165,0;-3.467,1.995,0;-4.3345,2.4925,0;1.7328,-.0038,0;-9.9632,1.1135,0;-1.735,2.0001,0;-3.9645,1.1275,0;-5.467,1.9891,0;-2.5966,.4976,0;-6.9632,1.118,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;-4.9528,-2.3521,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;-7.4632,-.6127,0;-6.7099,-1.9151,0;-4.458,-.6105,0;1.3012,1.7514,0;-4.2708,3.6087,0;-3.4033,3.1113,0;-3.5884,3.7937,0;-5.4508,2.5562,0;-4.9533,3.4237,0;-5.6358,3.2386,0;-8.9625,.615,0;-8.964,1.615,0;-7.964,1.6165,0;-7.9625,.6165,0;-3.2183,2.4288,0;-4.5833,2.0587,0;-10.2126,.6801,0;-10.2139,1.5461,0;-1.7365,2.5001,0;-3.7132,.6953,0;
Duplicates	CHEMBL5199519_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199519_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199519_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199519_p0.sdf