CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187923 (2529865)

Formula C₁₈H₁₀Cl₂INO₃S

MW 518.15

InChIKey BKHFZBYJHHDACS-VVKINWOJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 6.5

logP 6.35

PSA 94.64

MR 113.666

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.03725

PM7_Total_Energy_ev -4351.67699

PM7_Electronic_Energy_ev -31219.8417

PM7_Dipole_Debye 4.22226

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.15

PM7_LUMO_Energy_ev -1.463

PM7_COSMO_Area_square_ang 387.98

PM7_COSMO_Volue_cubic_ang 450.05

PM7_Electron_Affinity_ev 1.463

PM7_Ionization_Energy_ev 9.15

PM7_Energy_Gap_ev 7.687

PM7_Global_Hardness_ev 3.8435

PM7_Global_Softness_ev 0.2601795238714713

PM7_Chemical_Potential_ev -5.3065

PM7_Electronigativity_ev 5.3065

PM7_Back_Donation_Energy_ev -0.960875

PM7_Electrophilicity_ev 3.6631900936646287

OPENEYE_Name 2-[(2-chloro-5-iodo-benzoyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid

SMILES c1cc(ccc1c2csc(c2C(=O)O)NC(=O)c3cc(ccc3Cl)I)Cl

Canonical_SMILES Clc1ccc(cc1)c1csc(c1C(=O)O)NC(=O)c1cc(I)ccc1Cl

InChI 1/C18H10Cl2INO3S/c19-10-3-1-9(2-4-10)13-8-26-17(15(13)18(24)25)22-16(23)12-7-11(21)5-6-14(12)20/h1-8H,(H,22,23)(H,24,25)/f/h22,24H

InChI_3D 1S/C18H10Cl2INO3S/c19-10-3-1-9(2-4-10)13-8-26-17(15(13)18(24)25)22-16(23)12-7-11(21)5-6-14(12)20/h1-8H,(H,22,23)(H,24,25)

AuxInfo 1/1/N:1,2,3,4,6,5,7,8,9,13,15,11,10,14,12,17,16,18,24,25,26,19,20,21,22,23/E:(1,2)(3,4)(24,25)/F:1,2,3,4,6,5,7,8,9,13,15,11,10,14,12,17,16,18,24,25,26,19,20,22,21,23/E:(1,2)(3,4)/rA:36nCCCCCCCCCCCCCCCCCCNOOOSClClIHHHHHHHHHH/rB:;d1;s2;;d5;;;s1d2;d8s9;s7;s10;s3d4;s5d11;s6d7;d12;s11;s12;s16s17;d17;d18;s18;s8s16;s13;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s19;s22;/rC:-.6223,-2.3274,0;-2.0246,-1.3057,0;-1.2142,-3.1398,0;-2.6165,-2.1182,0;4.5864,3.8344,0;5.3335,3.1619,0;4.1726,1.8724,0;-.3065,.9518,0;-1.0305,-1.4144,0;;3.4256,2.545,0;1.0015,0,0;-2.2143,-3.0393,0;3.6363,3.5226,0;5.1304,2.1775,0;1.3133,.9518,0;2.4741,2.2373,0;1.5883,-.8097,0;2.2648,1.2595,0;1.7319,2.9075,0;1.1805,-1.7228,0;2.583,-.7064,0;.5008,1.5426,0;-2.8031,-3.8476,0;2.8931,4.1917,0;5.8735,1.5084,0;-.125,-2.3796,0;-2.2267,-.8484,0;-1.0101,-3.5962,0;-3.1135,-2.0638,0;4.6897,4.3237,0;5.8085,3.3178,0;4.0672,1.3837,0;-.7821,1.1061,0;2.6359,.9244,0;2.8764,-1.1113,0;

Duplicates CHEMBL5187923

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187923.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187923.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187923.sdf

Formula	C₁₈H₁₀Cl₂INO₃S
MW	518.15
InChIKey	BKHFZBYJHHDACS-VVKINWOJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	6.5
logP	6.35
PSA	94.64
MR	113.666
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.03725
PM7_Total_Energy_ev	-4351.67699
PM7_Electronic_Energy_ev	-31219.8417
PM7_Dipole_Debye	4.22226
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.15
PM7_LUMO_Energy_ev	-1.463
PM7_COSMO_Area_square_ang	387.98
PM7_COSMO_Volue_cubic_ang	450.05
PM7_Electron_Affinity_ev	1.463
PM7_Ionization_Energy_ev	9.15
PM7_Energy_Gap_ev	7.687
PM7_Global_Hardness_ev	3.8435
PM7_Global_Softness_ev	0.2601795238714713
PM7_Chemical_Potential_ev	-5.3065
PM7_Electronigativity_ev	5.3065
PM7_Back_Donation_Energy_ev	-0.960875
PM7_Electrophilicity_ev	3.6631900936646287
OPENEYE_Name	2-[(2-chloro-5-iodo-benzoyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid
SMILES	c1cc(ccc1c2csc(c2C(=O)O)NC(=O)c3cc(ccc3Cl)I)Cl
Canonical_SMILES	Clc1ccc(cc1)c1csc(c1C(=O)O)NC(=O)c1cc(I)ccc1Cl
InChI	1/C18H10Cl2INO3S/c19-10-3-1-9(2-4-10)13-8-26-17(15(13)18(24)25)22-16(23)12-7-11(21)5-6-14(12)20/h1-8H,(H,22,23)(H,24,25)/f/h22,24H
InChI_3D	1S/C18H10Cl2INO3S/c19-10-3-1-9(2-4-10)13-8-26-17(15(13)18(24)25)22-16(23)12-7-11(21)5-6-14(12)20/h1-8H,(H,22,23)(H,24,25)
AuxInfo	1/1/N:1,2,3,4,6,5,7,8,9,13,15,11,10,14,12,17,16,18,24,25,26,19,20,21,22,23/E:(1,2)(3,4)(24,25)/F:1,2,3,4,6,5,7,8,9,13,15,11,10,14,12,17,16,18,24,25,26,19,20,22,21,23/E:(1,2)(3,4)/rA:36nCCCCCCCCCCCCCCCCCCNOOOSClClIHHHHHHHHHH/rB:;d1;s2;;d5;;;s1d2;d8s9;s7;s10;s3d4;s5d11;s6d7;d12;s11;s12;s16s17;d17;d18;s18;s8s16;s13;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s19;s22;/rC:-.6223,-2.3274,0;-2.0246,-1.3057,0;-1.2142,-3.1398,0;-2.6165,-2.1182,0;4.5864,3.8344,0;5.3335,3.1619,0;4.1726,1.8724,0;-.3065,.9518,0;-1.0305,-1.4144,0;;3.4256,2.545,0;1.0015,0,0;-2.2143,-3.0393,0;3.6363,3.5226,0;5.1304,2.1775,0;1.3133,.9518,0;2.4741,2.2373,0;1.5883,-.8097,0;2.2648,1.2595,0;1.7319,2.9075,0;1.1805,-1.7228,0;2.583,-.7064,0;.5008,1.5426,0;-2.8031,-3.8476,0;2.8931,4.1917,0;5.8735,1.5084,0;-.125,-2.3796,0;-2.2267,-.8484,0;-1.0101,-3.5962,0;-3.1135,-2.0638,0;4.6897,4.3237,0;5.8085,3.3178,0;4.0672,1.3837,0;-.7821,1.1061,0;2.6359,.9244,0;2.8764,-1.1113,0;
Duplicates	CHEMBL5187923
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187923.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187923.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187923.sdf