CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196623 (2539435)

Formula C₂₂H₁₄BrClINO₃

MW 582.62

InChIKey BJYKPSNUUQFRFQ-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 4.98

logP 7.2006

PSA 51.46

MR 126.589

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.38753

PM7_Total_Energy_ev -4674.42739

PM7_Electronic_Energy_ev -38152.48955

PM7_Dipole_Debye 2.37731

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.784

PM7_LUMO_Energy_ev -1.249

PM7_COSMO_Area_square_ang 421.06

PM7_COSMO_Volue_cubic_ang 500.78

PM7_Electron_Affinity_ev 1.249

PM7_Ionization_Energy_ev 8.784

PM7_Energy_Gap_ev 7.535

PM7_Global_Hardness_ev 3.7675

PM7_Global_Softness_ev 0.26542800265428

PM7_Chemical_Potential_ev -5.0165

PM7_Electronigativity_ev 5.0165

PM7_Back_Donation_Energy_ev -0.941875

PM7_Electrophilicity_ev 3.3397839747843396

OPENEYE_Name 1-[(4-bromophenyl)methyl]-5-chloro-3-(3-iodophenoxy)indole-2-carboxylic acid

SMILES c1cc(cc(c1)I)Oc2c3cc(ccc3n(c2C(=O)O)Cc4ccc(cc4)Br)Cl

Canonical_SMILES Clc1ccc2c(c1)c(Oc1cccc(c1)I)c(n2Cc1ccc(cc1)Br)C(=O)O

InChI 1/C22H14BrClINO3/c23-14-6-4-13(5-7-14)12-26-19-9-8-15(24)10-18(19)21(20(26)22(27)28)29-17-3-1-2-16(25)11-17/h1-11H,12H2,(H,27,28)/f/h27H

InChI_3D 1S/C22H14BrClINO3/c23-14-6-4-13(5-7-14)12-26-19-9-8-15(24)10-18(19)21(20(26)22(27)28)29-17-3-1-2-16(25)11-17/h1-11H,12H2,(H,27,28)

AuxInfo 1/1/N:1,9,5,2,3,7,8,6,4,10,11,22,13,18,17,19,15,12,14,20,16,21,28,27,29,23,24,25,26/E:(4,5)(6,7)(27,28)/F:1,9,5,2,3,7,8,6,4,10,11,22,13,18,17,19,15,12,14,20,16,21,28,27,29,23,25,24,26/E:(4,5)(6,7)/rA:43nCCCCCCCCCCCCCCCCCCCCCCNOOOClBrIHHHHHHHHHHHHHH/rB:;;;d1;d4;d2;s3;s1;;;s10;s2d3;s4d12;s5d11;s12;s6d10;s7d8;d9s11;d16;s20;s13;s14s20s22;d21;s21;s15s16;s17;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s25;/rC:2.207,-4.4176,0;2.6405,3.9602,0;4.2906,3.4241,0;.868,1.5138,0;2.8729,-3.6715,0;0,1.0058,0;2.9511,4.9162,0;4.6012,4.3801,0;1.2235,-4.21,0;.868,-.4978,0;1.5818,-2.5124,0;1.736,-.0012,0;3.3118,3.219,0;1.736,1.0058,0;2.5653,-2.72,0;2.6938,-.3125,0;;3.933,5.131,0;.9059,-3.2563,0;3.2858,.5023,0;4.2858,.5024,0;3.0028,2.268,0;2.6938,1.3169,0;4.7859,-.3636,0;4.7857,1.3684,0;3.2345,-1.9769,0;-.8653,-.5013,0;4.242,6.0821,0;-.0726,-3.0498,0;2.3629,-4.8927,0;2.1516,3.8556,0;4.6246,3.0521,0;.868,2.0138,0;3.3622,-3.7748,0;-.4337,1.2545,0;2.6154,5.2868,0;5.0906,4.4826,0;.8905,-4.583,0;.8677,-.9978,0;1.428,-2.0366,0;3.4783,2.1135,0;2.5273,2.4225,0;5.2857,1.3684,0;

Duplicates CHEMBL5196623

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196623.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196623.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196623.sdf

Formula	C₂₂H₁₄BrClINO₃
MW	582.62
InChIKey	BJYKPSNUUQFRFQ-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	4.98
logP	7.2006
PSA	51.46
MR	126.589
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.38753
PM7_Total_Energy_ev	-4674.42739
PM7_Electronic_Energy_ev	-38152.48955
PM7_Dipole_Debye	2.37731
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.784
PM7_LUMO_Energy_ev	-1.249
PM7_COSMO_Area_square_ang	421.06
PM7_COSMO_Volue_cubic_ang	500.78
PM7_Electron_Affinity_ev	1.249
PM7_Ionization_Energy_ev	8.784
PM7_Energy_Gap_ev	7.535
PM7_Global_Hardness_ev	3.7675
PM7_Global_Softness_ev	0.26542800265428
PM7_Chemical_Potential_ev	-5.0165
PM7_Electronigativity_ev	5.0165
PM7_Back_Donation_Energy_ev	-0.941875
PM7_Electrophilicity_ev	3.3397839747843396
OPENEYE_Name	1-[(4-bromophenyl)methyl]-5-chloro-3-(3-iodophenoxy)indole-2-carboxylic acid
SMILES	c1cc(cc(c1)I)Oc2c3cc(ccc3n(c2C(=O)O)Cc4ccc(cc4)Br)Cl
Canonical_SMILES	Clc1ccc2c(c1)c(Oc1cccc(c1)I)c(n2Cc1ccc(cc1)Br)C(=O)O
InChI	1/C22H14BrClINO3/c23-14-6-4-13(5-7-14)12-26-19-9-8-15(24)10-18(19)21(20(26)22(27)28)29-17-3-1-2-16(25)11-17/h1-11H,12H2,(H,27,28)/f/h27H
InChI_3D	1S/C22H14BrClINO3/c23-14-6-4-13(5-7-14)12-26-19-9-8-15(24)10-18(19)21(20(26)22(27)28)29-17-3-1-2-16(25)11-17/h1-11H,12H2,(H,27,28)
AuxInfo	1/1/N:1,9,5,2,3,7,8,6,4,10,11,22,13,18,17,19,15,12,14,20,16,21,28,27,29,23,24,25,26/E:(4,5)(6,7)(27,28)/F:1,9,5,2,3,7,8,6,4,10,11,22,13,18,17,19,15,12,14,20,16,21,28,27,29,23,25,24,26/E:(4,5)(6,7)/rA:43nCCCCCCCCCCCCCCCCCCCCCCNOOOClBrIHHHHHHHHHHHHHH/rB:;;;d1;d4;d2;s3;s1;;;s10;s2d3;s4d12;s5d11;s12;s6d10;s7d8;d9s11;d16;s20;s13;s14s20s22;d21;s21;s15s16;s17;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s25;/rC:2.207,-4.4176,0;2.6405,3.9602,0;4.2906,3.4241,0;.868,1.5138,0;2.8729,-3.6715,0;0,1.0058,0;2.9511,4.9162,0;4.6012,4.3801,0;1.2235,-4.21,0;.868,-.4978,0;1.5818,-2.5124,0;1.736,-.0012,0;3.3118,3.219,0;1.736,1.0058,0;2.5653,-2.72,0;2.6938,-.3125,0;;3.933,5.131,0;.9059,-3.2563,0;3.2858,.5023,0;4.2858,.5024,0;3.0028,2.268,0;2.6938,1.3169,0;4.7859,-.3636,0;4.7857,1.3684,0;3.2345,-1.9769,0;-.8653,-.5013,0;4.242,6.0821,0;-.0726,-3.0498,0;2.3629,-4.8927,0;2.1516,3.8556,0;4.6246,3.0521,0;.868,2.0138,0;3.3622,-3.7748,0;-.4337,1.2545,0;2.6154,5.2868,0;5.0906,4.4826,0;.8905,-4.583,0;.8677,-.9978,0;1.428,-2.0366,0;3.4783,2.1135,0;2.5273,2.4225,0;5.2857,1.3684,0;
Duplicates	CHEMBL5196623
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196623.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196623.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196623.sdf