CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193545 (2536050)

Formula C₂₅H₁₉Cl₂IN₂O₄

MW 609.25

InChIKey GFSRUQXSQRKFSP-SCXYCHFONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.19

logP 6.9887

PSA 80.56

MR 141.322

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.45613

PM7_Total_Energy_ev -5637.24205

PM7_Electronic_Energy_ev -51333.30727

PM7_Dipole_Debye 2.82987

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.67

PM7_LUMO_Energy_ev -1.053

PM7_COSMO_Area_square_ang 455.71

PM7_COSMO_Volue_cubic_ang 591.93

PM7_Electron_Affinity_ev 1.053

PM7_Ionization_Energy_ev 8.67

PM7_Energy_Gap_ev 7.617

PM7_Global_Hardness_ev 3.8085

PM7_Global_Softness_ev 0.2625705658395694

PM7_Chemical_Potential_ev -4.8615

PM7_Electronigativity_ev 4.8615

PM7_Back_Donation_Energy_ev -0.952125

PM7_Electrophilicity_ev 3.1028203032690036

OPENEYE_Name 3-[[5-chloro-1-[(4-chlorophenyl)methyl]-3-(4-iodophenoxy)indole-2-carbonyl]amino]propanoic acid

SMILES c1cc(ccc1Cn2c3ccc(cc3c(c2C(=O)NCCC(=O)O)Oc4ccc(cc4)I)Cl)Cl

Canonical_SMILES OC(=O)CCNC(=O)c1n(Cc2ccc(cc2)Cl)c2c(c1Oc1ccc(cc1)I)cc(cc2)Cl

InChI 1/C25H19Cl2IN2O4/c26-16-3-1-15(2-4-16)14-30-21-10-5-17(27)13-20(21)24(34-19-8-6-18(28)7-9-19)23(30)25(33)29-12-11-22(31)32/h1-10,13H,11-12,14H2,(H,29,33)(H,31,32)/f/h29,31H

InChI_3D 1S/C25H19Cl2IN2O4/c26-16-3-1-15(2-4-16)14-30-21-10-5-17(27)13-20(21)24(34-19-8-6-18(28)7-9-19)23(30)25(33)29-12-11-22(31)32/h1-10,13H,11-12,14H2,(H,29,33)(H,31,32)

AuxInfo 1/1/N:1,2,6,7,8,9,10,4,5,3,24,25,11,23,13,17,18,19,15,12,14,22,20,16,21,32,33,34,27,26,29,30,28,31/E:(1,2)(3,4)(6,7)(8,9)(31,32)/F:1,2,6,7,8,9,10,4,5,3,24,25,11,23,13,17,18,19,15,12,14,22,20,16,21,32,33,34,27,26,30,29,28,31/E:(1,2)(3,4)(6,7)(8,9)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOClClIHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;d3;d4;s5;;s11;s1d2;s3d12;s4d5;s12;s6d7;s8d11;s9d10;d16;s20;;s13;s22;s24;s14s20s23;s21s25;d21;d22;s22;s15s16;s17;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s24;s24;s25;s25;s27;s30;/rC:2.6405,3.9602,0;4.2906,3.4241,0;.868,1.5138,0;2.8771,-3.6702,0;1.5878,-2.5092,0;2.9511,4.9162,0;4.6012,4.3801,0;0,1.0058,0;2.2044,-4.4172,0;.9151,-3.2562,0;.868,-.4978,0;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;;1.22,-4.2139,0;3.2858,.5023,0;4.2858,.5024,0;7.7857,1.3686,0;3.0028,2.268,0;6.7857,1.3685,0;5.7857,1.3685,0;2.6938,1.3169,0;4.7857,1.3684,0;4.7859,-.3636,0;8.2858,.5026,0;8.2857,2.2346,0;3.2345,-1.9769,0;4.242,6.0821,0;-.8653,-.5013,0;.5509,-4.9571,0;2.1516,3.8556,0;4.6246,3.0521,0;.868,2.0138,0;3.3663,-3.7735,0;1.434,-2.0334,0;2.6154,5.2868,0;5.0906,4.4826,0;-.4337,1.2545,0;2.3603,-4.8922,0;.4264,-3.1507,0;.8677,-.9978,0;3.4783,2.1135,0;2.5273,2.4225,0;6.7858,.8685,0;6.7857,1.8685,0;5.7858,.8685,0;5.7857,1.8685,0;4.5357,1.8014,0;8.7857,2.2347,0;

Duplicates CHEMBL5193545

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193545.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193545.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193545.sdf

Formula	C₂₅H₁₉Cl₂IN₂O₄
MW	609.25
InChIKey	GFSRUQXSQRKFSP-SCXYCHFONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.19
logP	6.9887
PSA	80.56
MR	141.322
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.45613
PM7_Total_Energy_ev	-5637.24205
PM7_Electronic_Energy_ev	-51333.30727
PM7_Dipole_Debye	2.82987
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.67
PM7_LUMO_Energy_ev	-1.053
PM7_COSMO_Area_square_ang	455.71
PM7_COSMO_Volue_cubic_ang	591.93
PM7_Electron_Affinity_ev	1.053
PM7_Ionization_Energy_ev	8.67
PM7_Energy_Gap_ev	7.617
PM7_Global_Hardness_ev	3.8085
PM7_Global_Softness_ev	0.2625705658395694
PM7_Chemical_Potential_ev	-4.8615
PM7_Electronigativity_ev	4.8615
PM7_Back_Donation_Energy_ev	-0.952125
PM7_Electrophilicity_ev	3.1028203032690036
OPENEYE_Name	3-[[5-chloro-1-[(4-chlorophenyl)methyl]-3-(4-iodophenoxy)indole-2-carbonyl]amino]propanoic acid
SMILES	c1cc(ccc1Cn2c3ccc(cc3c(c2C(=O)NCCC(=O)O)Oc4ccc(cc4)I)Cl)Cl
Canonical_SMILES	OC(=O)CCNC(=O)c1n(Cc2ccc(cc2)Cl)c2c(c1Oc1ccc(cc1)I)cc(cc2)Cl
InChI	1/C25H19Cl2IN2O4/c26-16-3-1-15(2-4-16)14-30-21-10-5-17(27)13-20(21)24(34-19-8-6-18(28)7-9-19)23(30)25(33)29-12-11-22(31)32/h1-10,13H,11-12,14H2,(H,29,33)(H,31,32)/f/h29,31H
InChI_3D	1S/C25H19Cl2IN2O4/c26-16-3-1-15(2-4-16)14-30-21-10-5-17(27)13-20(21)24(34-19-8-6-18(28)7-9-19)23(30)25(33)29-12-11-22(31)32/h1-10,13H,11-12,14H2,(H,29,33)(H,31,32)
AuxInfo	1/1/N:1,2,6,7,8,9,10,4,5,3,24,25,11,23,13,17,18,19,15,12,14,22,20,16,21,32,33,34,27,26,29,30,28,31/E:(1,2)(3,4)(6,7)(8,9)(31,32)/F:1,2,6,7,8,9,10,4,5,3,24,25,11,23,13,17,18,19,15,12,14,22,20,16,21,32,33,34,27,26,30,29,28,31/E:(1,2)(3,4)(6,7)(8,9)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOClClIHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;d3;d4;s5;;s11;s1d2;s3d12;s4d5;s12;s6d7;s8d11;s9d10;d16;s20;;s13;s22;s24;s14s20s23;s21s25;d21;d22;s22;s15s16;s17;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s24;s24;s25;s25;s27;s30;/rC:2.6405,3.9602,0;4.2906,3.4241,0;.868,1.5138,0;2.8771,-3.6702,0;1.5878,-2.5092,0;2.9511,4.9162,0;4.6012,4.3801,0;0,1.0058,0;2.2044,-4.4172,0;.9151,-3.2562,0;.868,-.4978,0;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;;1.22,-4.2139,0;3.2858,.5023,0;4.2858,.5024,0;7.7857,1.3686,0;3.0028,2.268,0;6.7857,1.3685,0;5.7857,1.3685,0;2.6938,1.3169,0;4.7857,1.3684,0;4.7859,-.3636,0;8.2858,.5026,0;8.2857,2.2346,0;3.2345,-1.9769,0;4.242,6.0821,0;-.8653,-.5013,0;.5509,-4.9571,0;2.1516,3.8556,0;4.6246,3.0521,0;.868,2.0138,0;3.3663,-3.7735,0;1.434,-2.0334,0;2.6154,5.2868,0;5.0906,4.4826,0;-.4337,1.2545,0;2.3603,-4.8922,0;.4264,-3.1507,0;.8677,-.9978,0;3.4783,2.1135,0;2.5273,2.4225,0;6.7858,.8685,0;6.7857,1.8685,0;5.7858,.8685,0;5.7857,1.8685,0;4.5357,1.8014,0;8.7857,2.2347,0;
Duplicates	CHEMBL5193545
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193545.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193545.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193545.sdf