CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197003 (2539853)

Formula C₁₈H₁₂Cl₂N₂O₃S

MW 407.27

InChIKey ZNKSRSDZTNUABM-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.9

logP 5.277

PSA 93.42

MR 104.856

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.38396

PM7_Total_Energy_ev -4339.96383

PM7_Electronic_Energy_ev -30248.52881

PM7_Dipole_Debye 8.21738

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.861

PM7_LUMO_Energy_ev -1.376

PM7_COSMO_Area_square_ang 383

PM7_COSMO_Volue_cubic_ang 420.7

PM7_Electron_Affinity_ev 1.376

PM7_Ionization_Energy_ev 8.861

PM7_Energy_Gap_ev 7.485

PM7_Global_Hardness_ev 3.7425

PM7_Global_Softness_ev 0.26720106880427524

PM7_Chemical_Potential_ev -5.1185

PM7_Electronigativity_ev 5.1185

PM7_Back_Donation_Energy_ev -0.935625

PM7_Electrophilicity_ev 3.5002060454241817

OPENEYE_Name 3-[(5,6-dichloro-1~{H}-benzimidazol-2-yl)sulfanylmethyl]-8-methoxy-chromen-2-one

SMILES c1cc2c(c(c1)OC)oc(=O)c(c2)CSc3nc4cc(c(cc4[nH]3)Cl)Cl

Canonical_SMILES COc1cccc2c1oc(=O)c(c2)CSc1[nH]c2c(n1)cc(c(c2)Cl)Cl

InChI 1/C18H12Cl2N2O3S/c1-24-15-4-2-3-9-5-10(17(23)25-16(9)15)8-26-18-21-13-6-11(19)12(20)7-14(13)22-18/h2-7H,8H2,1H3,(H,21,22)/f/h21H

InChI_3D 1S/C18H12Cl2N2O3S/c1-24-15-4-2-3-9-5-10(17(23)25-16(9)15)8-26-18-21-13-6-11(19)12(20)7-14(13)22-18/h2-7H,8H2,1H3,(H,21,22)

AuxInfo 1/1/N:17,1,2,3,14,4,5,18,6,15,11,12,7,8,10,9,16,13,25,26,19,20,21,23,22,24/E:(6,7)(11,12)(13,14)(19,20)(21,22)/F:17,1,2,3,14,5,4,18,6,15,12,11,8,7,10,9,16,13,26,25,20,19,21,23,22,24/rA:38nCCCCCCCCCCCCCCCCCCNNOOOSClClHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;d5s7;d6;d3s9;s4;s5d11;;s6;d14;s15;;s15;s7d13;s8s13;d16;s9s16;s10s17;s13s18;s11;s12;s1;s2;s3;s4;s5;s14;s17;s17;s17;s18;s18;s20;/rC:8.2988,3.9677,0;7.7938,3.1039,0;7.7983,4.8399,0;.868,-.4979,0;.868,1.5137,0;6.7937,3.1026,0;1.736,-.0013,0;1.736,1.0058,0;6.2914,3.9752,0;6.7925,4.8486,0;;0,1.0058,0;3.2858,.5022,0;6.292,2.2358,0;5.2857,2.2344,0;4.7834,3.1071,0;6.7977,6.5806,0;4.7857,1.3683,0;2.6938,-.3126,0;2.6938,1.3168,0;3.7834,3.1074,0;5.2872,3.9814,0;6.2951,5.7161,0;4.2858,.5023,0;-.8653,-.5012,0;-.8675,1.5033,0;8.7988,3.9656,0;8.0429,2.6703,0;8.0507,5.2715,0;.8677,-.9979,0;.868,2.0137,0;6.542,1.8028,0;7.2299,6.3294,0;6.3654,6.8319,0;7.0489,7.0129,0;5.2188,1.1183,0;4.3527,1.6183,0;2.8483,1.7923,0;

Duplicates CHEMBL5197003

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197003.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197003.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197003.sdf

Formula	C₁₈H₁₂Cl₂N₂O₃S
MW	407.27
InChIKey	ZNKSRSDZTNUABM-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.9
logP	5.277
PSA	93.42
MR	104.856
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.38396
PM7_Total_Energy_ev	-4339.96383
PM7_Electronic_Energy_ev	-30248.52881
PM7_Dipole_Debye	8.21738
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.861
PM7_LUMO_Energy_ev	-1.376
PM7_COSMO_Area_square_ang	383
PM7_COSMO_Volue_cubic_ang	420.7
PM7_Electron_Affinity_ev	1.376
PM7_Ionization_Energy_ev	8.861
PM7_Energy_Gap_ev	7.485
PM7_Global_Hardness_ev	3.7425
PM7_Global_Softness_ev	0.26720106880427524
PM7_Chemical_Potential_ev	-5.1185
PM7_Electronigativity_ev	5.1185
PM7_Back_Donation_Energy_ev	-0.935625
PM7_Electrophilicity_ev	3.5002060454241817
OPENEYE_Name	3-[(5,6-dichloro-1~{H}-benzimidazol-2-yl)sulfanylmethyl]-8-methoxy-chromen-2-one
SMILES	c1cc2c(c(c1)OC)oc(=O)c(c2)CSc3nc4cc(c(cc4[nH]3)Cl)Cl
Canonical_SMILES	COc1cccc2c1oc(=O)c(c2)CSc1[nH]c2c(n1)cc(c(c2)Cl)Cl
InChI	1/C18H12Cl2N2O3S/c1-24-15-4-2-3-9-5-10(17(23)25-16(9)15)8-26-18-21-13-6-11(19)12(20)7-14(13)22-18/h2-7H,8H2,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C18H12Cl2N2O3S/c1-24-15-4-2-3-9-5-10(17(23)25-16(9)15)8-26-18-21-13-6-11(19)12(20)7-14(13)22-18/h2-7H,8H2,1H3,(H,21,22)
AuxInfo	1/1/N:17,1,2,3,14,4,5,18,6,15,11,12,7,8,10,9,16,13,25,26,19,20,21,23,22,24/E:(6,7)(11,12)(13,14)(19,20)(21,22)/F:17,1,2,3,14,5,4,18,6,15,12,11,8,7,10,9,16,13,26,25,20,19,21,23,22,24/rA:38nCCCCCCCCCCCCCCCCCCNNOOOSClClHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;d5s7;d6;d3s9;s4;s5d11;;s6;d14;s15;;s15;s7d13;s8s13;d16;s9s16;s10s17;s13s18;s11;s12;s1;s2;s3;s4;s5;s14;s17;s17;s17;s18;s18;s20;/rC:8.2988,3.9677,0;7.7938,3.1039,0;7.7983,4.8399,0;.868,-.4979,0;.868,1.5137,0;6.7937,3.1026,0;1.736,-.0013,0;1.736,1.0058,0;6.2914,3.9752,0;6.7925,4.8486,0;;0,1.0058,0;3.2858,.5022,0;6.292,2.2358,0;5.2857,2.2344,0;4.7834,3.1071,0;6.7977,6.5806,0;4.7857,1.3683,0;2.6938,-.3126,0;2.6938,1.3168,0;3.7834,3.1074,0;5.2872,3.9814,0;6.2951,5.7161,0;4.2858,.5023,0;-.8653,-.5012,0;-.8675,1.5033,0;8.7988,3.9656,0;8.0429,2.6703,0;8.0507,5.2715,0;.8677,-.9979,0;.868,2.0137,0;6.542,1.8028,0;7.2299,6.3294,0;6.3654,6.8319,0;7.0489,7.0129,0;5.2188,1.1183,0;4.3527,1.6183,0;2.8483,1.7923,0;
Duplicates	CHEMBL5197003
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197003.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197003.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197003.sdf