CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199523 (2542497)

Formula C₁₈H₂₁Cl₂N₃O₂

MW 382.29

InChIKey CNPQSTIMJPILPD-PKSOQXRJNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.81

logP 5.094

PSA 56.15

MR 100.722

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.00087

PM7_Total_Energy_ev -4176.76163

PM7_Electronic_Energy_ev -32869.71278

PM7_Dipole_Debye 3.49101

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.859

PM7_LUMO_Energy_ev -1.02

PM7_COSMO_Area_square_ang 375.09

PM7_COSMO_Volue_cubic_ang 439.08

PM7_Electron_Affinity_ev 1.02

PM7_Ionization_Energy_ev 8.859

PM7_Energy_Gap_ev 7.839

PM7_Global_Hardness_ev 3.9195

PM7_Global_Softness_ev 0.25513458349279244

PM7_Chemical_Potential_ev -4.9395

PM7_Electronigativity_ev 4.9395

PM7_Back_Donation_Energy_ev -0.979875

PM7_Electrophilicity_ev 3.1124710103329507

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

SMILES c1cc(cc(c1OCC(=O)Nc2cc(nn2C3CCCCC3)C)Cl)Cl

Canonical_SMILES O=C(Nc1cc(nn1C1CCCCC1)C)COc1ccc(cc1Cl)Cl

InChI 1/C18H21Cl2N3O2/c1-12-9-17(23(22-12)14-5-3-2-4-6-14)21-18(24)11-25-16-8-7-13(19)10-15(16)20/h7-10,14H,2-6,11H2,1H3,(H,21,24)/f/h21H

InChI_3D 1S/C18H21Cl2N3O2/c1-12-9-17(23(22-12)14-5-3-2-4-6-14)21-18(24)11-25-16-8-7-13(19)10-15(16)20/h7-10,14H,2-6,11H2,1H3,(H,21,24)

AuxInfo 1/1/N:17,11,12,13,14,15,2,1,4,3,18,8,6,16,7,5,9,10,24,25,21,19,20,22,23/E:(3,4)(5,6)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCNNNOOClClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;s4;d4;;;s11;s11;s12;s13;s14s15;s8;s10;d8;s9s16s19;s9s10;d10;s5s18;s6;s7;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s21;/rC:3.756,-2.3199,0;4.7507,-2.2165,0;4.935,-3.9418,0;;3.3487,-3.2389,0;5.3422,-3.0228,0;3.9362,-4.0545,0;-.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;1.7673,-2.5325,0;.5008,1.5426,0;1.3133,.9518,0;1.5883,-.8097,0;.1858,-1.8261,0;2.3541,-3.3422,0;6.3364,-2.9151,0;3.531,-4.9688,0;3.462,-1.9155,0;4.9532,-1.7594,0;5.2308,-4.345,0;-.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;1.3624,-2.8259,0;2.1721,-2.2391,0;2.0856,-.7581,0;

Duplicates CHEMBL5199523

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199523.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199523.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199523.sdf

Formula	C₁₈H₂₁Cl₂N₃O₂
MW	382.29
InChIKey	CNPQSTIMJPILPD-PKSOQXRJNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.81
logP	5.094
PSA	56.15
MR	100.722
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.00087
PM7_Total_Energy_ev	-4176.76163
PM7_Electronic_Energy_ev	-32869.71278
PM7_Dipole_Debye	3.49101
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.859
PM7_LUMO_Energy_ev	-1.02
PM7_COSMO_Area_square_ang	375.09
PM7_COSMO_Volue_cubic_ang	439.08
PM7_Electron_Affinity_ev	1.02
PM7_Ionization_Energy_ev	8.859
PM7_Energy_Gap_ev	7.839
PM7_Global_Hardness_ev	3.9195
PM7_Global_Softness_ev	0.25513458349279244
PM7_Chemical_Potential_ev	-4.9395
PM7_Electronigativity_ev	4.9395
PM7_Back_Donation_Energy_ev	-0.979875
PM7_Electrophilicity_ev	3.1124710103329507
OPENEYE_Name	~{N}-(2-cyclohexyl-5-methyl-pyrazol-3-yl)-2-(2,4-dichlorophenoxy)acetamide
SMILES	c1cc(cc(c1OCC(=O)Nc2cc(nn2C3CCCCC3)C)Cl)Cl
Canonical_SMILES	O=C(Nc1cc(nn1C1CCCCC1)C)COc1ccc(cc1Cl)Cl
InChI	1/C18H21Cl2N3O2/c1-12-9-17(23(22-12)14-5-3-2-4-6-14)21-18(24)11-25-16-8-7-13(19)10-15(16)20/h7-10,14H,2-6,11H2,1H3,(H,21,24)/f/h21H
InChI_3D	1S/C18H21Cl2N3O2/c1-12-9-17(23(22-12)14-5-3-2-4-6-14)21-18(24)11-25-16-8-7-13(19)10-15(16)20/h7-10,14H,2-6,11H2,1H3,(H,21,24)
AuxInfo	1/1/N:17,11,12,13,14,15,2,1,4,3,18,8,6,16,7,5,9,10,24,25,21,19,20,22,23/E:(3,4)(5,6)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCNNNOOClClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;s4;d4;;;s11;s11;s12;s13;s14s15;s8;s10;d8;s9s16s19;s9s10;d10;s5s18;s6;s7;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s21;/rC:3.756,-2.3199,0;4.7507,-2.2165,0;4.935,-3.9418,0;;3.3487,-3.2389,0;5.3422,-3.0228,0;3.9362,-4.0545,0;-.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;1.7673,-2.5325,0;.5008,1.5426,0;1.3133,.9518,0;1.5883,-.8097,0;.1858,-1.8261,0;2.3541,-3.3422,0;6.3364,-2.9151,0;3.531,-4.9688,0;3.462,-1.9155,0;4.9532,-1.7594,0;5.2308,-4.345,0;-.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;1.3624,-2.8259,0;2.1721,-2.2391,0;2.0856,-.7581,0;
Duplicates	CHEMBL5199523
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199523.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199523.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199523.sdf