CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189428_s0 (2531498)

Formula C₂₄H₁₉Cl₂N₃O₄S

MW 516.4

InChIKey GKBJVGPLGOBPLT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.15

logP 5.8187

PSA 105.77

MR 135.545

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.63083

PM7_Total_Energy_ev -5652.50986

PM7_Electronic_Energy_ev -52281.07963

PM7_Dipole_Debye 3.5643

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.196

PM7_LUMO_Energy_ev -1.327

PM7_COSMO_Area_square_ang 433.46

PM7_COSMO_Volue_cubic_ang 562.18

PM7_Electron_Affinity_ev 1.327

PM7_Ionization_Energy_ev 9.196

PM7_Energy_Gap_ev 7.869

PM7_Global_Hardness_ev 3.9345

PM7_Global_Softness_ev 0.25416190113102044

PM7_Chemical_Potential_ev -5.2615

PM7_Electronigativity_ev 5.2615

PM7_Back_Donation_Energy_ev -0.983625

PM7_Electrophilicity_ev 3.5180305311983733

OPENEYE_Name 3-[(2~{S})-2-(1-benzyl-5,6-dichloro-benzimidazol-1-ium-3-id-2-yl)sulfanyl-3-(2-furyl)propanoyl]oxazolidin-2-one

SMILES c1ccc(cc1)C[n+]2c3cc(c(cc3[n-]c2SC(C(=O)N4C(=O)OCC4)Cc5ccco5)Cl)Cl

Canonical_SMILES O=C1OCCN1C(=O)[C@@H](Sc1[nH]c2c(n1Cc1ccccc1)cc(c(c2)Cl)Cl)Cc1ccco1

InChI 1/C24H19Cl2N3O4S/c25-17-12-19-20(13-18(17)26)29(14-15-5-2-1-3-6-15)23(27-19)34-21(11-16-7-4-9-32-16)22(30)28-8-10-33-24(28)31/h1-7,9,12-13,21H,8,10-11,14H2

InChI_3D 1S/C24H20Cl2N3O4S/c25-17-12-19-20(13-18(17)26)29(14-15-5-2-1-3-6-15)23(27-19)34-21(11-16-7-4-9-32-16)22(30)28-8-10-33-24(28)31/h1-7,9,12-13,21,27H,8,10-11,14H2/t21-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,20,10,21,23,8,9,22,11,16,14,15,12,13,24,19,17,18,33,34,25,27,26,29,28,30,31,32/E:(2,3)(5,6)/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCN-N+NOOOOSClClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;;;d4;d5s6;d8;d9s12;s8;s9d14;d7;;;;;s20;s11;s16;s19s23;s12s17;s13d17s22;s18s19s20;d18;d19;s10s16;s18s21;s17s24;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s23;s24;/rC:3.9332,5.1309,0;4.6045,4.3896,0;2.9544,4.9258,0;8.8544,.9734,0;4.2938,3.4336,0;2.6438,3.9698,0;8.1833,.23,0;.868,-.4979,0;.868,1.5137,0;8.3533,1.8387,0;3.3119,3.2189,0;1.736,-.0013,0;1.736,1.0058,0;;0,1.0058,0;7.2678,.6364,0;3.2858,.5022,0;3.8589,-2.4516,0;4.6699,-.8637,0;5.4808,-2.4514,0;5.1704,-3.402,0;3.0028,2.2678,0;6.4018,.1364,0;5.5359,-.3637,0;2.6938,-.3126,0;2.6938,1.3168,0;4.6699,-1.8637,0;2.9079,-2.1425,0;3.8038,-.3638,0;7.3738,1.6354,0;4.1701,-3.4066,0;5.0358,.5023,0;-.8653,-.5012,0;-.8675,1.5033,0;4.0877,5.6064,0;5.0934,4.4943,0;2.6204,5.2979,0;9.3516,.9211,0;4.6295,3.063,0;2.1544,3.8673,0;8.2871,-.2591,0;.8677,-.9979,0;.868,2.0137,0;8.5575,2.2951,0;5.7306,-2.0183,0;5.9374,-2.655,0;5.6595,-3.5057,0;5.1194,-3.8994,0;3.4784,2.1133,0;2.5273,2.4224,0;6.6519,-.2966,0;6.1518,.5694,0;5.7859,-.7967,0;

Duplicates CHEMBL5189428_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189428_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189428_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189428_s0.sdf

Formula	C₂₄H₁₉Cl₂N₃O₄S
MW	516.4
InChIKey	GKBJVGPLGOBPLT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.15
logP	5.8187
PSA	105.77
MR	135.545
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.63083
PM7_Total_Energy_ev	-5652.50986
PM7_Electronic_Energy_ev	-52281.07963
PM7_Dipole_Debye	3.5643
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.196
PM7_LUMO_Energy_ev	-1.327
PM7_COSMO_Area_square_ang	433.46
PM7_COSMO_Volue_cubic_ang	562.18
PM7_Electron_Affinity_ev	1.327
PM7_Ionization_Energy_ev	9.196
PM7_Energy_Gap_ev	7.869
PM7_Global_Hardness_ev	3.9345
PM7_Global_Softness_ev	0.25416190113102044
PM7_Chemical_Potential_ev	-5.2615
PM7_Electronigativity_ev	5.2615
PM7_Back_Donation_Energy_ev	-0.983625
PM7_Electrophilicity_ev	3.5180305311983733
OPENEYE_Name	3-[(2~{S})-2-(1-benzyl-5,6-dichloro-benzimidazol-1-ium-3-id-2-yl)sulfanyl-3-(2-furyl)propanoyl]oxazolidin-2-one
SMILES	c1ccc(cc1)C[n+]2c3cc(c(cc3[n-]c2SC(C(=O)N4C(=O)OCC4)Cc5ccco5)Cl)Cl
Canonical_SMILES	O=C1OCCN1C(=O)[C@@H](Sc1[nH]c2c(n1Cc1ccccc1)cc(c(c2)Cl)Cl)Cc1ccco1
InChI	1/C24H19Cl2N3O4S/c25-17-12-19-20(13-18(17)26)29(14-15-5-2-1-3-6-15)23(27-19)34-21(11-16-7-4-9-32-16)22(30)28-8-10-33-24(28)31/h1-7,9,12-13,21H,8,10-11,14H2
InChI_3D	1S/C24H20Cl2N3O4S/c25-17-12-19-20(13-18(17)26)29(14-15-5-2-1-3-6-15)23(27-19)34-21(11-16-7-4-9-32-16)22(30)28-8-10-33-24(28)31/h1-7,9,12-13,21,27H,8,10-11,14H2/t21-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,20,10,21,23,8,9,22,11,16,14,15,12,13,24,19,17,18,33,34,25,27,26,29,28,30,31,32/E:(2,3)(5,6)/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCN-N+NOOOOSClClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;;;d4;d5s6;d8;d9s12;s8;s9d14;d7;;;;;s20;s11;s16;s19s23;s12s17;s13d17s22;s18s19s20;d18;d19;s10s16;s18s21;s17s24;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s23;s24;/rC:3.9332,5.1309,0;4.6045,4.3896,0;2.9544,4.9258,0;8.8544,.9734,0;4.2938,3.4336,0;2.6438,3.9698,0;8.1833,.23,0;.868,-.4979,0;.868,1.5137,0;8.3533,1.8387,0;3.3119,3.2189,0;1.736,-.0013,0;1.736,1.0058,0;;0,1.0058,0;7.2678,.6364,0;3.2858,.5022,0;3.8589,-2.4516,0;4.6699,-.8637,0;5.4808,-2.4514,0;5.1704,-3.402,0;3.0028,2.2678,0;6.4018,.1364,0;5.5359,-.3637,0;2.6938,-.3126,0;2.6938,1.3168,0;4.6699,-1.8637,0;2.9079,-2.1425,0;3.8038,-.3638,0;7.3738,1.6354,0;4.1701,-3.4066,0;5.0358,.5023,0;-.8653,-.5012,0;-.8675,1.5033,0;4.0877,5.6064,0;5.0934,4.4943,0;2.6204,5.2979,0;9.3516,.9211,0;4.6295,3.063,0;2.1544,3.8673,0;8.2871,-.2591,0;.8677,-.9979,0;.868,2.0137,0;8.5575,2.2951,0;5.7306,-2.0183,0;5.9374,-2.655,0;5.6595,-3.5057,0;5.1194,-3.8994,0;3.4784,2.1133,0;2.5273,2.4224,0;6.6519,-.2966,0;6.1518,.5694,0;5.7859,-.7967,0;
Duplicates	CHEMBL5189428_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189428_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189428_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189428_s0.sdf