CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190918_t0 (2533179)

Formula C₂₂H₁₄Cl₂IN₅O

MW 562.2

InChIKey GNWIVTOFLRUQJW-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 7.45

logP 6.5734

PSA 68.62

MR 130.112

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 144.22479

PM7_Total_Energy_ev -4871.20256

PM7_Electronic_Energy_ev -41401.93043

PM7_Dipole_Debye 2.97083

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.875

PM7_LUMO_Energy_ev -1.446

PM7_COSMO_Area_square_ang 434.85

PM7_COSMO_Volue_cubic_ang 517.46

PM7_Electron_Affinity_ev 1.446

PM7_Ionization_Energy_ev 8.875

PM7_Energy_Gap_ev 7.429

PM7_Global_Hardness_ev 3.7145

PM7_Global_Softness_ev 0.26921523758244714

PM7_Chemical_Potential_ev -5.1605

PM7_Electronigativity_ev 5.1605

PM7_Back_Donation_Energy_ev -0.928625

PM7_Electrophilicity_ev 3.58470322385247

OPENEYE_Name 5-chloro-1-[(4-chlorophenyl)methyl]-3-(4-iodophenoxy)-2-(1~{H}-tetrazol-5-yl)indole

SMILES c1cc(ccc1Cn2c3ccc(cc3c(c2c4nnn[nH]4)Oc5ccc(cc5)I)Cl)Cl

Canonical_SMILES Clc1ccc(cc1)Cn1c(c2[nH]nnn2)c(c2c1ccc(c2)Cl)Oc1ccc(cc1)I

InChI 1/C22H14Cl2IN5O/c23-14-3-1-13(2-4-14)12-30-19-10-5-15(24)11-18(19)21(20(30)22-26-28-29-27-22)31-17-8-6-16(25)7-9-17/h1-11H,12H2,(H,26,27,28,29)/f/h26H

InChI_3D 1S/C22H14Cl2IN5O/c23-14-3-1-13(2-4-14)12-30-19-10-5-15(24)11-18(19)21(20(30)22-26-28-29-27-22)31-17-8-6-16(25)7-9-17/h1-11H,12H2,(H,26,27,28,29)

AuxInfo 1/1/N:1,2,6,7,8,9,10,4,5,3,11,22,13,17,18,19,15,12,14,20,16,21,29,30,31,23,26,24,25,27,28/E:(1,2)(3,4)(6,7)(8,9)(26,27)(28,29)/F:1,2,6,7,8,9,10,4,5,3,11,22,13,17,18,19,15,12,14,20,16,21,29,30,31,26,23,25,24,27,28/E:(1,2)(3,4)(6,7)(8,9)/rA:45nCCCCCCCCCCCCCCCCCCCCCCNNNNNOClClIHHHHHHHHHHHHHH/rB:;;;;d1;s2;d3;d4;s5;;s11;s1d2;s3d12;s4d5;s12;s6d7;s8d11;s9d10;d16;s20;s13;d21;s23;d24;s21s25;s14s20s22;s15s16;s17;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s26;/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;3.0028,2.268,0;4.8711,-.3085,0;5.8237,.0007,0;5.8265,1.0023,0;4.8713,1.3136,0;2.6938,1.3169,0;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;4.7162,1.7889,0;

Duplicates CHEMBL5190918_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190918_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190918_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190918_t0.sdf

Formula	C₂₂H₁₄Cl₂IN₅O
MW	562.2
InChIKey	GNWIVTOFLRUQJW-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	7.45
logP	6.5734
PSA	68.62
MR	130.112
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	144.22479
PM7_Total_Energy_ev	-4871.20256
PM7_Electronic_Energy_ev	-41401.93043
PM7_Dipole_Debye	2.97083
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.875
PM7_LUMO_Energy_ev	-1.446
PM7_COSMO_Area_square_ang	434.85
PM7_COSMO_Volue_cubic_ang	517.46
PM7_Electron_Affinity_ev	1.446
PM7_Ionization_Energy_ev	8.875
PM7_Energy_Gap_ev	7.429
PM7_Global_Hardness_ev	3.7145
PM7_Global_Softness_ev	0.26921523758244714
PM7_Chemical_Potential_ev	-5.1605
PM7_Electronigativity_ev	5.1605
PM7_Back_Donation_Energy_ev	-0.928625
PM7_Electrophilicity_ev	3.58470322385247
OPENEYE_Name	5-chloro-1-[(4-chlorophenyl)methyl]-3-(4-iodophenoxy)-2-(1~{H}-tetrazol-5-yl)indole
SMILES	c1cc(ccc1Cn2c3ccc(cc3c(c2c4nnn[nH]4)Oc5ccc(cc5)I)Cl)Cl
Canonical_SMILES	Clc1ccc(cc1)Cn1c(c2[nH]nnn2)c(c2c1ccc(c2)Cl)Oc1ccc(cc1)I
InChI	1/C22H14Cl2IN5O/c23-14-3-1-13(2-4-14)12-30-19-10-5-15(24)11-18(19)21(20(30)22-26-28-29-27-22)31-17-8-6-16(25)7-9-17/h1-11H,12H2,(H,26,27,28,29)/f/h26H
InChI_3D	1S/C22H14Cl2IN5O/c23-14-3-1-13(2-4-14)12-30-19-10-5-15(24)11-18(19)21(20(30)22-26-28-29-27-22)31-17-8-6-16(25)7-9-17/h1-11H,12H2,(H,26,27,28,29)
AuxInfo	1/1/N:1,2,6,7,8,9,10,4,5,3,11,22,13,17,18,19,15,12,14,20,16,21,29,30,31,23,26,24,25,27,28/E:(1,2)(3,4)(6,7)(8,9)(26,27)(28,29)/F:1,2,6,7,8,9,10,4,5,3,11,22,13,17,18,19,15,12,14,20,16,21,29,30,31,26,23,25,24,27,28/E:(1,2)(3,4)(6,7)(8,9)/rA:45nCCCCCCCCCCCCCCCCCCCCCCNNNNNOClClIHHHHHHHHHHHHHH/rB:;;;;d1;s2;d3;d4;s5;;s11;s1d2;s3d12;s4d5;s12;s6d7;s8d11;s9d10;d16;s20;s13;d21;s23;d24;s21s25;s14s20s22;s15s16;s17;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s26;/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;3.0028,2.268,0;4.8711,-.3085,0;5.8237,.0007,0;5.8265,1.0023,0;4.8713,1.3136,0;2.6938,1.3169,0;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;4.7162,1.7889,0;
Duplicates	CHEMBL5190918_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190918_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190918_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190918_t0.sdf