CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188849 (2530858)

Formula C₁₈H₁₆Cl₂N₂O₃

MW 379.24

InChIKey JPHFJINGNKUWIH-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 3

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 2.23

logP 4.7371

PSA 64.35

MR 98.7263

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.71219

PM7_Total_Energy_ev -4217.90491

PM7_Electronic_Energy_ev -31017.08444

PM7_Dipole_Debye 2.67382

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.06

PM7_LUMO_Energy_ev -1.537

PM7_COSMO_Area_square_ang 373.39

PM7_COSMO_Volue_cubic_ang 416.15

PM7_Electron_Affinity_ev 1.537

PM7_Ionization_Energy_ev 9.06

PM7_Energy_Gap_ev 7.523

PM7_Global_Hardness_ev 3.7615

PM7_Global_Softness_ev 0.2658513890735079

PM7_Chemical_Potential_ev -5.2985

PM7_Electronigativity_ev 5.2985

PM7_Back_Donation_Energy_ev -0.940375

PM7_Electrophilicity_ev 3.7317695400770967

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

SMILES c1cc(cc2c1nn(c2C(=O)O)CCOc3cc(c(c(c3)C)Cl)C)Cl

Canonical_SMILES Clc1ccc2c(c1)c(C(=O)O)n(n2)CCOc1cc(C)c(c(c1)C)Cl

InChI 1/C18H16Cl2N2O3/c1-10-7-13(8-11(2)16(10)20)25-6-5-22-17(18(23)24)14-9-12(19)3-4-15(14)21-22/h3-4,7-9H,5-6H2,1-2H3,(H,23,24)/f/h23H

InChI_3D 1S/C18H16Cl2N2O3/c1-10-7-13(8-11(2)16(10)20)25-6-5-22-17(18(23)24)14-9-12(19)3-4-15(14)21-22/h3-4,7-9H,5-6H2,1-2H3,(H,23,24)

AuxInfo 1/1/N:15,16,2,1,17,18,4,5,3,7,8,11,10,6,9,12,13,14,24,25,19,20,21,22,23/E:(1,2)(7,8)(10,11)(23,24)/F:15,16,2,1,17,18,4,5,3,7,8,11,10,6,9,12,13,14,24,25,19,20,22,21,23/E:(1,2)(7,8)(10,11)/rA:41nCCCCCCCCCCCCCCCCCCNNOOOClClHHHHHHHHHHHHHHHH/rB:d1;;;;s3;d4;s5;s1s6;s4d5;s2d3;s7d8;d6;s13;s7;s8;;s17;d9;s13s17s19;d14;s14;s10s18;s11;s12;s1;s2;s3;s4;s5;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s22;/rC:.868,1.5137,0;0,1.0058,0;.868,-.4979,0;7.7858,1.3656,0;6.2832,2.233,0;1.736,-.0013,0;8.2883,2.2361,0;6.7857,3.1036,0;1.736,1.0058,0;6.7857,1.3684,0;;7.7908,3.1095,0;2.6938,-.3126,0;3.0028,-1.2637,0;9.2883,2.2333,0;6.2831,3.9681,0;4.2858,.5023,0;5.2858,.5023,0;2.6938,1.3168,0;3.2858,.5022,0;2.3336,-2.0068,0;3.9809,-1.4716,0;6.2858,.5024,0;-.8653,-.5012,0;8.2908,3.9756,0;.868,2.0137,0;-.4337,1.2545,0;.8677,-.9979,0;8.0352,.9322,0;5.7832,2.2322,0;9.2869,1.7333,0;9.2898,2.7332,0;9.7883,2.2318,0;6.7154,4.2194,0;5.8509,3.7168,0;6.0318,4.4003,0;4.2858,.0023,0;4.2858,1.0023,0;5.2858,.0023,0;5.2858,1.0023,0;4.1354,-1.9472,0;

Duplicates CHEMBL5188849

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188849.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188849.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188849.sdf

Formula	C₁₈H₁₆Cl₂N₂O₃
MW	379.24
InChIKey	JPHFJINGNKUWIH-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	3
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	2.23
logP	4.7371
PSA	64.35
MR	98.7263
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.71219
PM7_Total_Energy_ev	-4217.90491
PM7_Electronic_Energy_ev	-31017.08444
PM7_Dipole_Debye	2.67382
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.06
PM7_LUMO_Energy_ev	-1.537
PM7_COSMO_Area_square_ang	373.39
PM7_COSMO_Volue_cubic_ang	416.15
PM7_Electron_Affinity_ev	1.537
PM7_Ionization_Energy_ev	9.06
PM7_Energy_Gap_ev	7.523
PM7_Global_Hardness_ev	3.7615
PM7_Global_Softness_ev	0.2658513890735079
PM7_Chemical_Potential_ev	-5.2985
PM7_Electronigativity_ev	5.2985
PM7_Back_Donation_Energy_ev	-0.940375
PM7_Electrophilicity_ev	3.7317695400770967
OPENEYE_Name	5-chloro-2-[2-(4-chloro-3,5-dimethyl-phenoxy)ethyl]indazole-3-carboxylic acid
SMILES	c1cc(cc2c1nn(c2C(=O)O)CCOc3cc(c(c(c3)C)Cl)C)Cl
Canonical_SMILES	Clc1ccc2c(c1)c(C(=O)O)n(n2)CCOc1cc(C)c(c(c1)C)Cl
InChI	1/C18H16Cl2N2O3/c1-10-7-13(8-11(2)16(10)20)25-6-5-22-17(18(23)24)14-9-12(19)3-4-15(14)21-22/h3-4,7-9H,5-6H2,1-2H3,(H,23,24)/f/h23H
InChI_3D	1S/C18H16Cl2N2O3/c1-10-7-13(8-11(2)16(10)20)25-6-5-22-17(18(23)24)14-9-12(19)3-4-15(14)21-22/h3-4,7-9H,5-6H2,1-2H3,(H,23,24)
AuxInfo	1/1/N:15,16,2,1,17,18,4,5,3,7,8,11,10,6,9,12,13,14,24,25,19,20,21,22,23/E:(1,2)(7,8)(10,11)(23,24)/F:15,16,2,1,17,18,4,5,3,7,8,11,10,6,9,12,13,14,24,25,19,20,22,21,23/E:(1,2)(7,8)(10,11)/rA:41nCCCCCCCCCCCCCCCCCCNNOOOClClHHHHHHHHHHHHHHHH/rB:d1;;;;s3;d4;s5;s1s6;s4d5;s2d3;s7d8;d6;s13;s7;s8;;s17;d9;s13s17s19;d14;s14;s10s18;s11;s12;s1;s2;s3;s4;s5;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s22;/rC:.868,1.5137,0;0,1.0058,0;.868,-.4979,0;7.7858,1.3656,0;6.2832,2.233,0;1.736,-.0013,0;8.2883,2.2361,0;6.7857,3.1036,0;1.736,1.0058,0;6.7857,1.3684,0;;7.7908,3.1095,0;2.6938,-.3126,0;3.0028,-1.2637,0;9.2883,2.2333,0;6.2831,3.9681,0;4.2858,.5023,0;5.2858,.5023,0;2.6938,1.3168,0;3.2858,.5022,0;2.3336,-2.0068,0;3.9809,-1.4716,0;6.2858,.5024,0;-.8653,-.5012,0;8.2908,3.9756,0;.868,2.0137,0;-.4337,1.2545,0;.8677,-.9979,0;8.0352,.9322,0;5.7832,2.2322,0;9.2869,1.7333,0;9.2898,2.7332,0;9.7883,2.2318,0;6.7154,4.2194,0;5.8509,3.7168,0;6.0318,4.4003,0;4.2858,.0023,0;4.2858,1.0023,0;5.2858,.0023,0;5.2858,1.0023,0;4.1354,-1.9472,0;
Duplicates	CHEMBL5188849
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188849.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188849.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188849.sdf