CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186443 (2528295)

Formula C₁₉H₁₈Cl₂N₂O₃

MW 393.27

InChIKey ASHXMGCEHQDDGN-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.73

logP 5.1272

PSA 64.35

MR 103.533

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.11889

PM7_Total_Energy_ev -4367.95005

PM7_Electronic_Energy_ev -33010.15845

PM7_Dipole_Debye 2.34558

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.012

PM7_LUMO_Energy_ev -1.519

PM7_COSMO_Area_square_ang 387.03

PM7_COSMO_Volue_cubic_ang 437.42

PM7_Electron_Affinity_ev 1.519

PM7_Ionization_Energy_ev 9.012

PM7_Energy_Gap_ev 7.493

PM7_Global_Hardness_ev 3.7465

PM7_Global_Softness_ev 0.2669157880688643

PM7_Chemical_Potential_ev -5.2655

PM7_Electronigativity_ev 5.2655

PM7_Back_Donation_Energy_ev -0.936625

PM7_Electrophilicity_ev 3.7001855398371815

OPENEYE_Name 5-chloro-2-[3-(4-chloro-3,5-dimethyl-phenoxy)propyl]indazole-3-carboxylic acid

SMILES c1cc(cc2c1nn(c2C(=O)O)CCCOc3cc(c(c(c3)C)Cl)C)Cl

Canonical_SMILES Clc1ccc2c(c1)c(C(=O)O)n(n2)CCCOc1cc(C)c(c(c1)C)Cl

InChI 1/C19H18Cl2N2O3/c1-11-8-14(9-12(2)17(11)21)26-7-3-6-23-18(19(24)25)15-10-13(20)4-5-16(15)22-23/h4-5,8-10H,3,6-7H2,1-2H3,(H,24,25)/f/h24H

InChI_3D 1S/C19H18Cl2N2O3/c1-11-8-14(9-12(2)17(11)21)26-7-3-6-23-18(19(24)25)15-10-13(20)4-5-16(15)22-23/h4-5,8-10H,3,6-7H2,1-2H3,(H,24,25)

AuxInfo 1/1/N:15,16,17,2,1,18,19,4,5,3,7,8,11,10,6,9,12,13,14,25,26,20,21,22,23,24/E:(1,2)(8,9)(11,12)(24,25)/F:15,16,17,2,1,18,19,4,5,3,7,8,11,10,6,9,12,13,14,25,26,20,21,23,22,24/E:(1,2)(8,9)(11,12)/rA:44nCCCCCCCCCCCCCCCCCCCNNOOOClClHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;d4;s5;s1s6;s4d5;s2d3;s7d8;d6;s13;s7;s8;;s17;s17;d9;s13s18s20;d14;s14;s10s19;s11;s12;s1;s2;s3;s4;s5;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s23;/rC:.868,1.5137,0;0,1.0058,0;.868,-.4979,0;8.7858,1.3656,0;7.2832,2.2331,0;1.736,-.0013,0;9.2883,2.2362,0;7.7857,3.1036,0;1.736,1.0058,0;7.7857,1.3685,0;;8.7908,3.1096,0;2.6938,-.3126,0;3.0028,-1.2637,0;10.2883,2.2333,0;7.2831,3.9681,0;5.2858,.5023,0;4.2858,.5023,0;6.2858,.5024,0;2.6938,1.3168,0;3.2858,.5022,0;2.3336,-2.0068,0;3.9809,-1.4716,0;7.2858,.5024,0;-.8653,-.5012,0;9.2908,3.9757,0;.868,2.0137,0;-.4337,1.2545,0;.8677,-.9979,0;9.0352,.9323,0;6.7832,2.2323,0;10.2869,1.7333,0;10.2898,2.7333,0;10.7883,2.2319,0;7.7154,4.2194,0;6.8509,3.7168,0;7.0318,4.4004,0;5.2858,1.0023,0;5.2858,.0023,0;4.2858,.0023,0;4.2858,1.0023,0;6.2858,.0024,0;6.2858,1.0024,0;4.1354,-1.9472,0;

Duplicates CHEMBL5186443

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186443.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186443.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186443.sdf

Formula	C₁₉H₁₈Cl₂N₂O₃
MW	393.27
InChIKey	ASHXMGCEHQDDGN-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.73
logP	5.1272
PSA	64.35
MR	103.533
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.11889
PM7_Total_Energy_ev	-4367.95005
PM7_Electronic_Energy_ev	-33010.15845
PM7_Dipole_Debye	2.34558
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.012
PM7_LUMO_Energy_ev	-1.519
PM7_COSMO_Area_square_ang	387.03
PM7_COSMO_Volue_cubic_ang	437.42
PM7_Electron_Affinity_ev	1.519
PM7_Ionization_Energy_ev	9.012
PM7_Energy_Gap_ev	7.493
PM7_Global_Hardness_ev	3.7465
PM7_Global_Softness_ev	0.2669157880688643
PM7_Chemical_Potential_ev	-5.2655
PM7_Electronigativity_ev	5.2655
PM7_Back_Donation_Energy_ev	-0.936625
PM7_Electrophilicity_ev	3.7001855398371815
OPENEYE_Name	5-chloro-2-[3-(4-chloro-3,5-dimethyl-phenoxy)propyl]indazole-3-carboxylic acid
SMILES	c1cc(cc2c1nn(c2C(=O)O)CCCOc3cc(c(c(c3)C)Cl)C)Cl
Canonical_SMILES	Clc1ccc2c(c1)c(C(=O)O)n(n2)CCCOc1cc(C)c(c(c1)C)Cl
InChI	1/C19H18Cl2N2O3/c1-11-8-14(9-12(2)17(11)21)26-7-3-6-23-18(19(24)25)15-10-13(20)4-5-16(15)22-23/h4-5,8-10H,3,6-7H2,1-2H3,(H,24,25)/f/h24H
InChI_3D	1S/C19H18Cl2N2O3/c1-11-8-14(9-12(2)17(11)21)26-7-3-6-23-18(19(24)25)15-10-13(20)4-5-16(15)22-23/h4-5,8-10H,3,6-7H2,1-2H3,(H,24,25)
AuxInfo	1/1/N:15,16,17,2,1,18,19,4,5,3,7,8,11,10,6,9,12,13,14,25,26,20,21,22,23,24/E:(1,2)(8,9)(11,12)(24,25)/F:15,16,17,2,1,18,19,4,5,3,7,8,11,10,6,9,12,13,14,25,26,20,21,23,22,24/E:(1,2)(8,9)(11,12)/rA:44nCCCCCCCCCCCCCCCCCCCNNOOOClClHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;d4;s5;s1s6;s4d5;s2d3;s7d8;d6;s13;s7;s8;;s17;s17;d9;s13s18s20;d14;s14;s10s19;s11;s12;s1;s2;s3;s4;s5;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s23;/rC:.868,1.5137,0;0,1.0058,0;.868,-.4979,0;8.7858,1.3656,0;7.2832,2.2331,0;1.736,-.0013,0;9.2883,2.2362,0;7.7857,3.1036,0;1.736,1.0058,0;7.7857,1.3685,0;;8.7908,3.1096,0;2.6938,-.3126,0;3.0028,-1.2637,0;10.2883,2.2333,0;7.2831,3.9681,0;5.2858,.5023,0;4.2858,.5023,0;6.2858,.5024,0;2.6938,1.3168,0;3.2858,.5022,0;2.3336,-2.0068,0;3.9809,-1.4716,0;7.2858,.5024,0;-.8653,-.5012,0;9.2908,3.9757,0;.868,2.0137,0;-.4337,1.2545,0;.8677,-.9979,0;9.0352,.9323,0;6.7832,2.2323,0;10.2869,1.7333,0;10.2898,2.7333,0;10.7883,2.2319,0;7.7154,4.2194,0;6.8509,3.7168,0;7.0318,4.4004,0;5.2858,1.0023,0;5.2858,.0023,0;4.2858,.0023,0;4.2858,1.0023,0;6.2858,.0024,0;6.2858,1.0024,0;4.1354,-1.9472,0;
Duplicates	CHEMBL5186443
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186443.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186443.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186443.sdf