CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185425 (2527211)

Formula C₁₉H₂₃Cl₂N₃O₂

MW 396.32

InChIKey ZQGQUGXMJWGULW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.02

logP 5.0453

PSA 47.36

MR 105.623

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.15142

PM7_Total_Energy_ev -4326.13758

PM7_Electronic_Energy_ev -36288.68909

PM7_Dipole_Debye 3.41977

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.155

PM7_LUMO_Energy_ev -0.794

PM7_COSMO_Area_square_ang 386.63

PM7_COSMO_Volue_cubic_ang 467.14

PM7_Electron_Affinity_ev 0.794

PM7_Ionization_Energy_ev 9.155

PM7_Energy_Gap_ev 8.361

PM7_Global_Hardness_ev 4.1805

PM7_Global_Softness_ev 0.2392058366224136

PM7_Chemical_Potential_ev -4.9745

PM7_Electronigativity_ev 4.9745

PM7_Back_Donation_Energy_ev -1.045125

PM7_Electrophilicity_ev 2.9596519854084438

OPENEYE_Name ~{N}-(2-cyclohexyl-5-methyl-pyrazol-3-yl)-2-(2,4-dichlorophenoxy)-~{N}-methyl-acetamide

SMILES c1cc(cc(c1OCC(=O)N(c2cc(nn2C3CCCCC3)C)C)Cl)Cl

Canonical_SMILES Clc1ccc(c(c1)Cl)OCC(=O)N(c1cc(nn1C1CCCCC1)C)C

InChI 1/C19H23Cl2N3O2/c1-13-10-18(24(22-13)15-6-4-3-5-7-15)23(2)19(25)12-26-17-9-8-14(20)11-16(17)21/h8-11,15H,3-7,12H2,1-2H3

InChI_3D 1S/C19H23Cl2N3O2/c1-13-10-18(24(22-13)15-6-4-3-5-7-15)23(2)19(25)12-26-17-9-8-14(20)11-16(17)21/h8-11,15H,3-7,12H2,1-2H3

AuxInfo 1/0/N:17,18,11,12,13,14,15,2,1,4,3,19,8,6,16,7,5,9,10,25,26,20,22,21,23,24/E:(4,5)(6,7)/rA:49nCCCCCCCCCCCCCCCCCCCNNNOOClClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;s4;d4;;;s11;s11;s12;s13;s14s15;s8;;s10;d8;s9s16s20;s9s10s18;d10;s5s19;s6;s7;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;/rC:-.6244,-3.6547,0;-1.0322,-4.5678,0;-2.6185,-3.8647,0;;-1.2167,-2.8425,0;-2.0263,-4.6769,0;-2.2167,-2.9434,0;-.3065,.9518,0;1.0015,0,0;1.1805,-1.7228,0;4.0428,3.1958,0;3.0435,3.233,0;4.5153,2.3144,0;2.5113,2.3802,0;3.9831,1.4617,0;2.9784,1.4902,0;-1.2577,1.2604,0;2.583,-.7064,0;.1858,-1.8261,0;.5008,1.5426,0;1.3133,.9518,0;1.5883,-.8097,0;1.7673,-2.5325,0;-.8088,-1.9294,0;-2.4301,-5.5918,0;-2.8059,-2.1354,0;-.1272,-3.6023,0;-.7376,-4.9718,0;-3.1155,-3.9193,0;-.2944,-.4041,0;4.5181,3.351,0;3.9734,3.6909,0;3.1481,3.7219,0;2.5799,3.4205,0;4.8874,1.9804,0;4.9086,2.6232,0;2.1402,2.7153,0;2.1162,2.0737,0;3.8814,.9721,0;4.4472,1.2755,0;3.0492,.9953,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;2.5313,-.2091,0;2.6346,-1.2037,0;3.0803,-.6547,0;.1342,-1.3288,0;.2375,-2.3234,0;

Duplicates CHEMBL5185425

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185425.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185425.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185425.sdf

Formula	C₁₉H₂₃Cl₂N₃O₂
MW	396.32
InChIKey	ZQGQUGXMJWGULW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.02
logP	5.0453
PSA	47.36
MR	105.623
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.15142
PM7_Total_Energy_ev	-4326.13758
PM7_Electronic_Energy_ev	-36288.68909
PM7_Dipole_Debye	3.41977
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.155
PM7_LUMO_Energy_ev	-0.794
PM7_COSMO_Area_square_ang	386.63
PM7_COSMO_Volue_cubic_ang	467.14
PM7_Electron_Affinity_ev	0.794
PM7_Ionization_Energy_ev	9.155
PM7_Energy_Gap_ev	8.361
PM7_Global_Hardness_ev	4.1805
PM7_Global_Softness_ev	0.2392058366224136
PM7_Chemical_Potential_ev	-4.9745
PM7_Electronigativity_ev	4.9745
PM7_Back_Donation_Energy_ev	-1.045125
PM7_Electrophilicity_ev	2.9596519854084438
OPENEYE_Name	~{N}-(2-cyclohexyl-5-methyl-pyrazol-3-yl)-2-(2,4-dichlorophenoxy)-~{N}-methyl-acetamide
SMILES	c1cc(cc(c1OCC(=O)N(c2cc(nn2C3CCCCC3)C)C)Cl)Cl
Canonical_SMILES	Clc1ccc(c(c1)Cl)OCC(=O)N(c1cc(nn1C1CCCCC1)C)C
InChI	1/C19H23Cl2N3O2/c1-13-10-18(24(22-13)15-6-4-3-5-7-15)23(2)19(25)12-26-17-9-8-14(20)11-16(17)21/h8-11,15H,3-7,12H2,1-2H3
InChI_3D	1S/C19H23Cl2N3O2/c1-13-10-18(24(22-13)15-6-4-3-5-7-15)23(2)19(25)12-26-17-9-8-14(20)11-16(17)21/h8-11,15H,3-7,12H2,1-2H3
AuxInfo	1/0/N:17,18,11,12,13,14,15,2,1,4,3,19,8,6,16,7,5,9,10,25,26,20,22,21,23,24/E:(4,5)(6,7)/rA:49nCCCCCCCCCCCCCCCCCCCNNNOOClClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;s4;d4;;;s11;s11;s12;s13;s14s15;s8;;s10;d8;s9s16s20;s9s10s18;d10;s5s19;s6;s7;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;/rC:-.6244,-3.6547,0;-1.0322,-4.5678,0;-2.6185,-3.8647,0;;-1.2167,-2.8425,0;-2.0263,-4.6769,0;-2.2167,-2.9434,0;-.3065,.9518,0;1.0015,0,0;1.1805,-1.7228,0;4.0428,3.1958,0;3.0435,3.233,0;4.5153,2.3144,0;2.5113,2.3802,0;3.9831,1.4617,0;2.9784,1.4902,0;-1.2577,1.2604,0;2.583,-.7064,0;.1858,-1.8261,0;.5008,1.5426,0;1.3133,.9518,0;1.5883,-.8097,0;1.7673,-2.5325,0;-.8088,-1.9294,0;-2.4301,-5.5918,0;-2.8059,-2.1354,0;-.1272,-3.6023,0;-.7376,-4.9718,0;-3.1155,-3.9193,0;-.2944,-.4041,0;4.5181,3.351,0;3.9734,3.6909,0;3.1481,3.7219,0;2.5799,3.4205,0;4.8874,1.9804,0;4.9086,2.6232,0;2.1402,2.7153,0;2.1162,2.0737,0;3.8814,.9721,0;4.4472,1.2755,0;3.0492,.9953,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;2.5313,-.2091,0;2.6346,-1.2037,0;3.0803,-.6547,0;.1342,-1.3288,0;.2375,-2.3234,0;
Duplicates	CHEMBL5185425
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185425.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185425.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185425.sdf