CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111419 (12433)

Formula C₁₈H₁₅Cl₂NO₆S

MW 444.29

InChIKey QOZLQABBIFSMKC-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.32

logP 5.0147

PSA 109.36

MR 107.193

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -199.70876

PM7_Total_Energy_ev -5081.6064

PM7_Electronic_Energy_ev -38799.05264

PM7_Dipole_Debye 6.83421

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.527

PM7_LUMO_Energy_ev -1.382

PM7_COSMO_Area_square_ang 394.03

PM7_COSMO_Volue_cubic_ang 459.21

PM7_Electron_Affinity_ev 1.382

PM7_Ionization_Energy_ev 9.527

PM7_Energy_Gap_ev 8.145

PM7_Global_Hardness_ev 4.0725

PM7_Global_Softness_ev 0.24554941682013506

PM7_Chemical_Potential_ev -5.4545

PM7_Electronigativity_ev 5.4545

PM7_Back_Donation_Energy_ev -1.018125

PM7_Electrophilicity_ev 3.6527403621853898

OPENEYE_Name 2,6-dichloro-3-[(4-isopropyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)methoxy]benzoic acid

SMILES c1cc(c2c(c1)S(=O)(=O)N(C2=O)COc3ccc(c(c3Cl)C(=O)O)Cl)C(C)C

Canonical_SMILES O=C1c2c(cccc2S(=O)(=O)N1COc1ccc(c(c1Cl)C(=O)O)Cl)C(C)C

InChI 1/C18H15Cl2NO6S/c1-9(2)10-4-3-5-13-14(10)17(22)21(28(13,25)26)8-27-12-7-6-11(19)15(16(12)20)18(23)24/h3-7,9H,8H2,1-2H3,(H,23,24)/f/h23H

InChI_3D 1S/C18H15Cl2NO6S/c1-9(2)10-4-3-5-13-14(10)17(22)21(28(13,25)26)8-27-12-7-6-11(19)15(16(12)20)18(23)24/h3-7,9H,8H2,1-2H3,(H,23,24)

AuxInfo 1/1/N:15,16,1,2,4,5,3,17,18,8,11,9,10,6,7,12,13,14,27,28,19,20,21,24,22,23,25,26/E:(1,2)(23,24)(25,26)/F:15,16,1,2,4,5,3,17,18,8,11,9,10,6,7,12,13,14,27,28,19,20,24,21,22,23,25,26/E:(1,2)(25,26)/CRV:28.6/rA:43nCCCCCCCCCCCCCCCCCCNOOOOOOSClClHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s3;d4s6;s5d7;s7d9;s6;s7;;;;s8s15s16;s13s17;d13;d14;;;s14;s9s17;s10s19d22d23;s11;s12;s1;s2;s3;s4;s5;s15;s15;s15;s16;s16;s16;s17;s17;s18;s24;/rC:0,1.0058,0;;5.2807,-1.2328,0;.868,1.5137,0;5.7808,-2.0988,0;1.736,-.0013,0;7.2859,-1.2355,0;.868,-.4979,0;5.7858,-.3637,0;1.736,1.0058,0;6.7808,-2.1046,0;6.791,-.3607,0;2.6938,-.3126,0;8.2859,-1.2414,0;-.1326,-1.4973,0;.8669,-2.4979,0;4.2858,.5023,0;.8674,-1.4979,0;3.2858,.5022,0;3.0028,-1.2637,0;8.7808,-2.1103,0;2.2871,2.2304,0;3.5598,1.8168,0;8.7909,-.3783,0;5.2858,.5023,0;2.6938,1.3168,0;7.277,-2.9728,0;7.2935,.5039,0;-.4337,1.2545,0;-.4327,-.2506,0;4.7807,-1.232,0;.868,2.0137,0;5.5295,-2.5311,0;-.1328,-1.9973,0;-.1323,-.9973,0;-.6326,-1.4971,0;1.3669,-2.4982,0;.3669,-2.4976,0;.8666,-2.9979,0;4.2858,1.0023,0;4.2858,.0023,0;1.3674,-1.4982,0;9.2909,-.3812,0;

Duplicates CHEMBL111419

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111419.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111419.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111419.sdf

Formula	C₁₈H₁₅Cl₂NO₆S
MW	444.29
InChIKey	QOZLQABBIFSMKC-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.32
logP	5.0147
PSA	109.36
MR	107.193
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-199.70876
PM7_Total_Energy_ev	-5081.6064
PM7_Electronic_Energy_ev	-38799.05264
PM7_Dipole_Debye	6.83421
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.527
PM7_LUMO_Energy_ev	-1.382
PM7_COSMO_Area_square_ang	394.03
PM7_COSMO_Volue_cubic_ang	459.21
PM7_Electron_Affinity_ev	1.382
PM7_Ionization_Energy_ev	9.527
PM7_Energy_Gap_ev	8.145
PM7_Global_Hardness_ev	4.0725
PM7_Global_Softness_ev	0.24554941682013506
PM7_Chemical_Potential_ev	-5.4545
PM7_Electronigativity_ev	5.4545
PM7_Back_Donation_Energy_ev	-1.018125
PM7_Electrophilicity_ev	3.6527403621853898
OPENEYE_Name	2,6-dichloro-3-[(4-isopropyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)methoxy]benzoic acid
SMILES	c1cc(c2c(c1)S(=O)(=O)N(C2=O)COc3ccc(c(c3Cl)C(=O)O)Cl)C(C)C
Canonical_SMILES	O=C1c2c(cccc2S(=O)(=O)N1COc1ccc(c(c1Cl)C(=O)O)Cl)C(C)C
InChI	1/C18H15Cl2NO6S/c1-9(2)10-4-3-5-13-14(10)17(22)21(28(13,25)26)8-27-12-7-6-11(19)15(16(12)20)18(23)24/h3-7,9H,8H2,1-2H3,(H,23,24)/f/h23H
InChI_3D	1S/C18H15Cl2NO6S/c1-9(2)10-4-3-5-13-14(10)17(22)21(28(13,25)26)8-27-12-7-6-11(19)15(16(12)20)18(23)24/h3-7,9H,8H2,1-2H3,(H,23,24)
AuxInfo	1/1/N:15,16,1,2,4,5,3,17,18,8,11,9,10,6,7,12,13,14,27,28,19,20,21,24,22,23,25,26/E:(1,2)(23,24)(25,26)/F:15,16,1,2,4,5,3,17,18,8,11,9,10,6,7,12,13,14,27,28,19,20,24,21,22,23,25,26/E:(1,2)(25,26)/CRV:28.6/rA:43nCCCCCCCCCCCCCCCCCCNOOOOOOSClClHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s3;d4s6;s5d7;s7d9;s6;s7;;;;s8s15s16;s13s17;d13;d14;;;s14;s9s17;s10s19d22d23;s11;s12;s1;s2;s3;s4;s5;s15;s15;s15;s16;s16;s16;s17;s17;s18;s24;/rC:0,1.0058,0;;5.2807,-1.2328,0;.868,1.5137,0;5.7808,-2.0988,0;1.736,-.0013,0;7.2859,-1.2355,0;.868,-.4979,0;5.7858,-.3637,0;1.736,1.0058,0;6.7808,-2.1046,0;6.791,-.3607,0;2.6938,-.3126,0;8.2859,-1.2414,0;-.1326,-1.4973,0;.8669,-2.4979,0;4.2858,.5023,0;.8674,-1.4979,0;3.2858,.5022,0;3.0028,-1.2637,0;8.7808,-2.1103,0;2.2871,2.2304,0;3.5598,1.8168,0;8.7909,-.3783,0;5.2858,.5023,0;2.6938,1.3168,0;7.277,-2.9728,0;7.2935,.5039,0;-.4337,1.2545,0;-.4327,-.2506,0;4.7807,-1.232,0;.868,2.0137,0;5.5295,-2.5311,0;-.1328,-1.9973,0;-.1323,-.9973,0;-.6326,-1.4971,0;1.3669,-2.4982,0;.3669,-2.4976,0;.8666,-2.9979,0;4.2858,1.0023,0;4.2858,.0023,0;1.3674,-1.4982,0;9.2909,-.3812,0;
Duplicates	CHEMBL111419
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111419.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111419.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111419.sdf