CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05490 (5467)

Formula C₂₁H₁₂Cl₄N₂O₃S

MW 514.21

InChIKey NMRWDFUZLLQSBN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 6.59

logP 8.5953

PSA 76.67

MR 125.413

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.90655

PM7_Total_Energy_ev -5242.52034

PM7_Electronic_Energy_ev -43996.72143

PM7_Dipole_Debye 3.97127

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.281

PM7_LUMO_Energy_ev -1.593

PM7_COSMO_Area_square_ang 397.03

PM7_COSMO_Volue_cubic_ang 538.85

PM7_Electron_Affinity_ev 1.593

PM7_Ionization_Energy_ev 9.281

PM7_Energy_Gap_ev 7.688

PM7_Global_Hardness_ev 3.844

PM7_Global_Softness_ev 0.2601456815816857

PM7_Chemical_Potential_ev -5.437

PM7_Electronigativity_ev 5.437

PM7_Back_Donation_Energy_ev -0.961

PM7_Electrophilicity_ev 3.8450792143600414

OPENEYE_Name 2,4-dichloro-~{N}-[3,5-dichloro-4-(3-quinolyloxy)phenyl]benzenesulfonamide

SMILES c1ccc2c(c1)cc(cn2)Oc3c(cc(cc3Cl)NS(=O)(=O)c4ccc(cc4Cl)Cl)Cl

Canonical_SMILES Clc1ccc(c(c1)Cl)S(=O)(=O)Nc1cc(Cl)c(c(c1)Cl)Oc1cnc2c(c1)cccc2

InChI 1/C21H12Cl4N2O3S/c22-13-5-6-20(16(23)8-13)31(28,29)27-14-9-17(24)21(18(25)10-14)30-15-7-12-3-1-2-4-19(12)26-11-15/h1-11,27H

InChI_3D 1S/C21H12Cl4N2O3S/c22-13-5-6-20(16(23)8-13)31(28,29)27-14-9-17(24)21(18(25)10-14)30-15-7-12-3-1-2-4-19(12)26-11-15/h1-11,27H

AuxInfo 1/0/N:1,2,3,4,6,5,7,10,8,9,11,12,18,14,15,21,19,20,13,17,16,28,31,29,30,22,23,24,25,26,27/E:(9,10)(17,18)(24,25)(28,29)/CRV:31.6/rA:43nCCCCCCCCCCCCCCCCCCCCCNNOOOSClClClClHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;;;d3s7;d4s12;d8s9;d7s11;;s5;s6d10;s8d16;d9s16;s10d17;d11s13;s14;;;s15s16;s17s23d24d25;s18;s19;s20;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;9.9892,3.9771,0;9.9905,4.9771,0;2.6039,-.5053,0;6.7314,1.1047,0;7.5949,-.4003,0;8.2554,4.9842,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;7.5976,.6049,0;3.4805,-.0073,0;5.8599,-.3957,0;9.1166,3.4781,0;9.128,5.4832,0;5.8626,.6095,0;6.7261,-.9057,0;8.2453,3.9791,0;2.6125,1.5125,0;9.1142,1.4781,0;10.1154,2.4769,0;8.1154,2.4793,0;4.9911,-.8908,0;9.1154,2.4781,0;9.1336,6.4832,0;4.9986,1.1131,0;6.7234,-1.9057,0;7.3772,3.4827,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;10.4216,3.7259,0;10.4245,5.2253,0;2.6011,-1.0053,0;6.7328,1.6047,0;8.028,-.6502,0;7.8242,5.2373,0;3.9191,1.2491,0;9.5469,1.2276,0;

Duplicates DB05490

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05490.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05490.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05490.sdf

Formula	C₂₁H₁₂Cl₄N₂O₃S
MW	514.21
InChIKey	NMRWDFUZLLQSBN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	6.59
logP	8.5953
PSA	76.67
MR	125.413
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.90655
PM7_Total_Energy_ev	-5242.52034
PM7_Electronic_Energy_ev	-43996.72143
PM7_Dipole_Debye	3.97127
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.281
PM7_LUMO_Energy_ev	-1.593
PM7_COSMO_Area_square_ang	397.03
PM7_COSMO_Volue_cubic_ang	538.85
PM7_Electron_Affinity_ev	1.593
PM7_Ionization_Energy_ev	9.281
PM7_Energy_Gap_ev	7.688
PM7_Global_Hardness_ev	3.844
PM7_Global_Softness_ev	0.2601456815816857
PM7_Chemical_Potential_ev	-5.437
PM7_Electronigativity_ev	5.437
PM7_Back_Donation_Energy_ev	-0.961
PM7_Electrophilicity_ev	3.8450792143600414
OPENEYE_Name	2,4-dichloro-~{N}-[3,5-dichloro-4-(3-quinolyloxy)phenyl]benzenesulfonamide
SMILES	c1ccc2c(c1)cc(cn2)Oc3c(cc(cc3Cl)NS(=O)(=O)c4ccc(cc4Cl)Cl)Cl
Canonical_SMILES	Clc1ccc(c(c1)Cl)S(=O)(=O)Nc1cc(Cl)c(c(c1)Cl)Oc1cnc2c(c1)cccc2
InChI	1/C21H12Cl4N2O3S/c22-13-5-6-20(16(23)8-13)31(28,29)27-14-9-17(24)21(18(25)10-14)30-15-7-12-3-1-2-4-19(12)26-11-15/h1-11,27H
InChI_3D	1S/C21H12Cl4N2O3S/c22-13-5-6-20(16(23)8-13)31(28,29)27-14-9-17(24)21(18(25)10-14)30-15-7-12-3-1-2-4-19(12)26-11-15/h1-11,27H
AuxInfo	1/0/N:1,2,3,4,6,5,7,10,8,9,11,12,18,14,15,21,19,20,13,17,16,28,31,29,30,22,23,24,25,26,27/E:(9,10)(17,18)(24,25)(28,29)/CRV:31.6/rA:43nCCCCCCCCCCCCCCCCCCCCCNNOOOSClClClClHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;;;d3s7;d4s12;d8s9;d7s11;;s5;s6d10;s8d16;d9s16;s10d17;d11s13;s14;;;s15s16;s17s23d24d25;s18;s19;s20;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;9.9892,3.9771,0;9.9905,4.9771,0;2.6039,-.5053,0;6.7314,1.1047,0;7.5949,-.4003,0;8.2554,4.9842,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;7.5976,.6049,0;3.4805,-.0073,0;5.8599,-.3957,0;9.1166,3.4781,0;9.128,5.4832,0;5.8626,.6095,0;6.7261,-.9057,0;8.2453,3.9791,0;2.6125,1.5125,0;9.1142,1.4781,0;10.1154,2.4769,0;8.1154,2.4793,0;4.9911,-.8908,0;9.1154,2.4781,0;9.1336,6.4832,0;4.9986,1.1131,0;6.7234,-1.9057,0;7.3772,3.4827,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;10.4216,3.7259,0;10.4245,5.2253,0;2.6011,-1.0053,0;6.7328,1.6047,0;8.028,-.6502,0;7.8242,5.2373,0;3.9191,1.2491,0;9.5469,1.2276,0;
Duplicates	DB05490
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05490.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05490.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05490.sdf