CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198608 (2541531)

Formula C₂₃H₁₈Cl₂N₂O₃

MW 441.31

InChIKey MBVRAPNGVATLLV-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 1

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 3.7

logP 6.4987

PSA 64.35

MR 118.909

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.69811

PM7_Total_Energy_ev -4858.92661

PM7_Electronic_Energy_ev -38949.40235

PM7_Dipole_Debye 4.61036

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.285

PM7_LUMO_Energy_ev -1.192

PM7_COSMO_Area_square_ang 429.57

PM7_COSMO_Volue_cubic_ang 490.31

PM7_Electron_Affinity_ev 1.192

PM7_Ionization_Energy_ev 9.285

PM7_Energy_Gap_ev 8.093

PM7_Global_Hardness_ev 4.0465

PM7_Global_Softness_ev 0.24712714691708884

PM7_Chemical_Potential_ev -5.2385

PM7_Electronigativity_ev 5.2385

PM7_Back_Donation_Energy_ev -1.011625

PM7_Electrophilicity_ev 3.3908170332386014

OPENEYE_Name 5-chloro-1-[[4-(4-chloro-3,5-dimethyl-phenoxy)phenyl]methyl]indazole-3-carboxylic acid

SMILES c1cc(ccc1Cn2c3ccc(cc3c(n2)C(=O)O)Cl)Oc4cc(c(c(c4)C)Cl)C

Canonical_SMILES Clc1ccc2c(c1)c(nn2Cc1ccc(cc1)Oc1cc(C)c(c(c1)C)Cl)C(=O)O

InChI 1/C23H18Cl2N2O3/c1-13-9-18(10-14(2)21(13)25)30-17-6-3-15(4-7-17)12-27-20-8-5-16(24)11-19(20)22(26-27)23(28)29/h3-11H,12H2,1-2H3,(H,28,29)/f/h28H

InChI_3D 1S/C23H18Cl2N2O3/c1-13-9-18(10-14(2)21(13)25)30-17-6-3-15(4-7-17)12-27-20-8-5-16(24)11-19(20)22(26-27)23(28)29/h3-11H,12H2,1-2H3,(H,28,29)

AuxInfo 1/1/N:21,22,1,2,6,4,5,3,8,9,7,23,12,13,11,17,15,16,10,14,18,19,20,29,30,24,25,26,27,28/E:(1,2)(3,4)(6,7)(9,10)(13,14)(28,29)/F:21,22,1,2,6,4,5,3,8,9,7,23,12,13,11,17,15,16,10,14,18,19,20,29,30,24,25,27,26,28/E:(1,2)(3,4)(6,7)(9,10)(13,14)/rA:48nCCCCCCCCCCCCCCCCCCCCCCCNNOOOClClHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;s7;s1d2;d8;s9;s3d10;s4d5;s8d9;s6d7;s12d13;s10;s19;s12;s13;s11;d19;s14s23s24;d20;s20;s15s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s21;s22;s22;s22;s23;s23;s27;/rC:2.6406,3.9601,0;4.2907,3.4239,0;.868,1.5137,0;2.9513,4.9161,0;4.6013,4.3799,0;0,1.0058,0;.868,-.4979,0;6.1192,6.258,0;5.7585,7.955,0;1.736,-.0013,0;3.3119,3.2189,0;7.1024,6.4669,0;6.7417,8.164,0;1.736,1.0058,0;3.9332,5.1309,0;5.4522,7.0031,0;;7.4187,7.421,0;2.6938,-.3126,0;3.0028,-1.2637,0;7.7693,5.7218,0;7.048,9.116,0;3.0029,2.2678,0;3.2858,.5022,0;2.6938,1.3168,0;2.3336,-2.0068,0;3.9809,-1.4716,0;4.4741,6.7952,0;-.8653,-.5012,0;8.3968,7.6289,0;2.1517,3.8555,0;4.6247,3.0519,0;.868,2.0137,0;2.6156,5.2867,0;5.0907,4.4824,0;-.4337,1.2545,0;.8677,-.9979,0;5.964,5.7827,0;5.4234,8.3261,0;7.3968,5.3883,0;8.1419,6.0552,0;8.1028,5.3492,0;7.524,8.9628,0;6.572,9.2691,0;7.2011,9.5919,0;3.4784,2.1133,0;2.5273,2.4224,0;4.1354,-1.9472,0;

Duplicates CHEMBL5198608

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198608.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198608.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198608.sdf

Formula	C₂₃H₁₈Cl₂N₂O₃
MW	441.31
InChIKey	MBVRAPNGVATLLV-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	1
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	3.7
logP	6.4987
PSA	64.35
MR	118.909
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.69811
PM7_Total_Energy_ev	-4858.92661
PM7_Electronic_Energy_ev	-38949.40235
PM7_Dipole_Debye	4.61036
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.285
PM7_LUMO_Energy_ev	-1.192
PM7_COSMO_Area_square_ang	429.57
PM7_COSMO_Volue_cubic_ang	490.31
PM7_Electron_Affinity_ev	1.192
PM7_Ionization_Energy_ev	9.285
PM7_Energy_Gap_ev	8.093
PM7_Global_Hardness_ev	4.0465
PM7_Global_Softness_ev	0.24712714691708884
PM7_Chemical_Potential_ev	-5.2385
PM7_Electronigativity_ev	5.2385
PM7_Back_Donation_Energy_ev	-1.011625
PM7_Electrophilicity_ev	3.3908170332386014
OPENEYE_Name	5-chloro-1-[[4-(4-chloro-3,5-dimethyl-phenoxy)phenyl]methyl]indazole-3-carboxylic acid
SMILES	c1cc(ccc1Cn2c3ccc(cc3c(n2)C(=O)O)Cl)Oc4cc(c(c(c4)C)Cl)C
Canonical_SMILES	Clc1ccc2c(c1)c(nn2Cc1ccc(cc1)Oc1cc(C)c(c(c1)C)Cl)C(=O)O
InChI	1/C23H18Cl2N2O3/c1-13-9-18(10-14(2)21(13)25)30-17-6-3-15(4-7-17)12-27-20-8-5-16(24)11-19(20)22(26-27)23(28)29/h3-11H,12H2,1-2H3,(H,28,29)/f/h28H
InChI_3D	1S/C23H18Cl2N2O3/c1-13-9-18(10-14(2)21(13)25)30-17-6-3-15(4-7-17)12-27-20-8-5-16(24)11-19(20)22(26-27)23(28)29/h3-11H,12H2,1-2H3,(H,28,29)
AuxInfo	1/1/N:21,22,1,2,6,4,5,3,8,9,7,23,12,13,11,17,15,16,10,14,18,19,20,29,30,24,25,26,27,28/E:(1,2)(3,4)(6,7)(9,10)(13,14)(28,29)/F:21,22,1,2,6,4,5,3,8,9,7,23,12,13,11,17,15,16,10,14,18,19,20,29,30,24,25,27,26,28/E:(1,2)(3,4)(6,7)(9,10)(13,14)/rA:48nCCCCCCCCCCCCCCCCCCCCCCCNNOOOClClHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;s7;s1d2;d8;s9;s3d10;s4d5;s8d9;s6d7;s12d13;s10;s19;s12;s13;s11;d19;s14s23s24;d20;s20;s15s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s21;s22;s22;s22;s23;s23;s27;/rC:2.6406,3.9601,0;4.2907,3.4239,0;.868,1.5137,0;2.9513,4.9161,0;4.6013,4.3799,0;0,1.0058,0;.868,-.4979,0;6.1192,6.258,0;5.7585,7.955,0;1.736,-.0013,0;3.3119,3.2189,0;7.1024,6.4669,0;6.7417,8.164,0;1.736,1.0058,0;3.9332,5.1309,0;5.4522,7.0031,0;;7.4187,7.421,0;2.6938,-.3126,0;3.0028,-1.2637,0;7.7693,5.7218,0;7.048,9.116,0;3.0029,2.2678,0;3.2858,.5022,0;2.6938,1.3168,0;2.3336,-2.0068,0;3.9809,-1.4716,0;4.4741,6.7952,0;-.8653,-.5012,0;8.3968,7.6289,0;2.1517,3.8555,0;4.6247,3.0519,0;.868,2.0137,0;2.6156,5.2867,0;5.0907,4.4824,0;-.4337,1.2545,0;.8677,-.9979,0;5.964,5.7827,0;5.4234,8.3261,0;7.3968,5.3883,0;8.1419,6.0552,0;8.1028,5.3492,0;7.524,8.9628,0;6.572,9.2691,0;7.2011,9.5919,0;3.4784,2.1133,0;2.5273,2.4224,0;4.1354,-1.9472,0;
Duplicates	CHEMBL5198608
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198608.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198608.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198608.sdf