CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06933 (6261)

Formula C₂₄H₂₄N₄O₂S

MW 432.54

InChIKey GJTCKUKIFXWJKG-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.25

logP 6.6619

PSA 92.36

MR 124.872

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.69891

PM7_Total_Energy_ev -4783.07424

PM7_Electronic_Energy_ev -39976.2849

PM7_Dipole_Debye 3.22077

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.409

PM7_LUMO_Energy_ev -1.256

PM7_COSMO_Area_square_ang 444.45

PM7_COSMO_Volue_cubic_ang 507.48

PM7_Electron_Affinity_ev 1.256

PM7_Ionization_Energy_ev 8.409

PM7_Energy_Gap_ev 7.153

PM7_Global_Hardness_ev 3.5765

PM7_Global_Softness_ev 0.2796029637914162

PM7_Chemical_Potential_ev -4.8325

PM7_Electronigativity_ev 4.8325

PM7_Back_Donation_Energy_ev -0.894125

PM7_Electrophilicity_ev 3.264791870543828

OPENEYE_Name ~{N}-~{tert}-butyl-4-[5-(2-pyridylamino)-3-quinolyl]benzenesulfonamide

SMILES c1ccnc(c1)Nc2cccc3c2cc(cn3)c4ccc(cc4)S(=O)(=O)NC(C)(C)C

Canonical_SMILES CC(NS(=O)(=O)c1ccc(cc1)c1cnc2c(c1)c(ccc2)Nc1ccccn1)(C)C

InChI 1/C24H24N4O2S/c1-24(2,3)28-31(29,30)19-12-10-17(11-13-19)18-15-20-21(26-16-18)7-6-8-22(20)27-23-9-4-5-14-25-23/h4-16,28H,1-3H3,(H,25,27)/f/h27H

InChI_3D 1S/C24H24N4O2S/c1-24(2,3)28-31(29,30)19-12-10-17(11-13-19)18-15-20-21(26-16-18)7-6-8-22(20)27-23-9-4-5-14-25-23/h4-16,28H,1-3H3,(H,25,27)

AuxInfo 1/1/N:21,22,23,1,3,2,6,7,10,4,5,8,9,12,11,13,15,16,19,14,17,18,20,24,26,25,27,28,29,30,31/E:(1,2,3)(10,11)(12,13)(29,30)/F:m/E:m/CRV:31.6/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;d2;s2;d4;s5;s1;;s3;;d11;s4d5;s11d13s15;s6s14;d7s14;s8d9;d10;;;;s21s22s23;s13d17;d12s20;s18s20;s24;;;s19s28d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s21;s22;s22;s22;s23;s23;s23;s27;s28;/rC:-.8552,-3.5064,0;0,1.0089,0;-1.7247,-3.0124,0;5.2111,-.0145,0;4.3352,-1.5121,0;.8707,1.5185,0;;6.0788,-.522,0;5.2029,-2.0196,0;.0103,-3.0054,0;2.6039,-.5053,0;-1.7287,-2.0072,0;3.4848,1.0014,0;1.7371,0,0;4.3437,-.5122,0;3.4805,-.0073,0;1.7414,1.0089,0;.8707,-.4993,0;6.0791,-1.5271,0;.0063,-2.0002,0;7.7943,-4.5368,0;6.7999,-3.5312,0;8.7999,-3.5424,0;7.7999,-3.5368,0;2.6125,1.5125,0;-.8633,-1.496,0;.8718,-1.4993,0;7.8055,-2.5368,0;7.4472,-1.1688,0;6.4374,-2.8952,0;6.9423,-2.032,0;-.8532,-4.0064,0;-.4338,1.2576,0;-2.1563,-3.2648,0;5.2132,.4855,0;3.9004,-1.7591,0;.8707,2.0185,0;-.4326,-.2506,0;6.5125,-.2731,0;5.1986,-2.5196,0;.444,-3.2543,0;2.6011,-1.0053,0;-2.1635,-1.7602,0;3.9191,1.2491,0;8.2943,-4.5396,0;7.2943,-4.534,0;7.7915,-5.0368,0;6.8027,-3.0312,0;6.7971,-4.0312,0;6.2999,-3.5284,0;8.8027,-3.0424,0;8.7971,-4.0424,0;9.2999,-3.5452,0;1.305,-1.7488,0;8.2399,-2.2892,0;

Duplicates DB06933

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06933.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06933.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06933.sdf

Formula	C₂₄H₂₄N₄O₂S
MW	432.54
InChIKey	GJTCKUKIFXWJKG-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.25
logP	6.6619
PSA	92.36
MR	124.872
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.69891
PM7_Total_Energy_ev	-4783.07424
PM7_Electronic_Energy_ev	-39976.2849
PM7_Dipole_Debye	3.22077
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.409
PM7_LUMO_Energy_ev	-1.256
PM7_COSMO_Area_square_ang	444.45
PM7_COSMO_Volue_cubic_ang	507.48
PM7_Electron_Affinity_ev	1.256
PM7_Ionization_Energy_ev	8.409
PM7_Energy_Gap_ev	7.153
PM7_Global_Hardness_ev	3.5765
PM7_Global_Softness_ev	0.2796029637914162
PM7_Chemical_Potential_ev	-4.8325
PM7_Electronigativity_ev	4.8325
PM7_Back_Donation_Energy_ev	-0.894125
PM7_Electrophilicity_ev	3.264791870543828
OPENEYE_Name	~{N}-~{tert}-butyl-4-[5-(2-pyridylamino)-3-quinolyl]benzenesulfonamide
SMILES	c1ccnc(c1)Nc2cccc3c2cc(cn3)c4ccc(cc4)S(=O)(=O)NC(C)(C)C
Canonical_SMILES	CC(NS(=O)(=O)c1ccc(cc1)c1cnc2c(c1)c(ccc2)Nc1ccccn1)(C)C
InChI	1/C24H24N4O2S/c1-24(2,3)28-31(29,30)19-12-10-17(11-13-19)18-15-20-21(26-16-18)7-6-8-22(20)27-23-9-4-5-14-25-23/h4-16,28H,1-3H3,(H,25,27)/f/h27H
InChI_3D	1S/C24H24N4O2S/c1-24(2,3)28-31(29,30)19-12-10-17(11-13-19)18-15-20-21(26-16-18)7-6-8-22(20)27-23-9-4-5-14-25-23/h4-16,28H,1-3H3,(H,25,27)
AuxInfo	1/1/N:21,22,23,1,3,2,6,7,10,4,5,8,9,12,11,13,15,16,19,14,17,18,20,24,26,25,27,28,29,30,31/E:(1,2,3)(10,11)(12,13)(29,30)/F:m/E:m/CRV:31.6/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;d2;s2;d4;s5;s1;;s3;;d11;s4d5;s11d13s15;s6s14;d7s14;s8d9;d10;;;;s21s22s23;s13d17;d12s20;s18s20;s24;;;s19s28d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s21;s22;s22;s22;s23;s23;s23;s27;s28;/rC:-.8552,-3.5064,0;0,1.0089,0;-1.7247,-3.0124,0;5.2111,-.0145,0;4.3352,-1.5121,0;.8707,1.5185,0;;6.0788,-.522,0;5.2029,-2.0196,0;.0103,-3.0054,0;2.6039,-.5053,0;-1.7287,-2.0072,0;3.4848,1.0014,0;1.7371,0,0;4.3437,-.5122,0;3.4805,-.0073,0;1.7414,1.0089,0;.8707,-.4993,0;6.0791,-1.5271,0;.0063,-2.0002,0;7.7943,-4.5368,0;6.7999,-3.5312,0;8.7999,-3.5424,0;7.7999,-3.5368,0;2.6125,1.5125,0;-.8633,-1.496,0;.8718,-1.4993,0;7.8055,-2.5368,0;7.4472,-1.1688,0;6.4374,-2.8952,0;6.9423,-2.032,0;-.8532,-4.0064,0;-.4338,1.2576,0;-2.1563,-3.2648,0;5.2132,.4855,0;3.9004,-1.7591,0;.8707,2.0185,0;-.4326,-.2506,0;6.5125,-.2731,0;5.1986,-2.5196,0;.444,-3.2543,0;2.6011,-1.0053,0;-2.1635,-1.7602,0;3.9191,1.2491,0;8.2943,-4.5396,0;7.2943,-4.534,0;7.7915,-5.0368,0;6.8027,-3.0312,0;6.7971,-4.0312,0;6.2999,-3.5284,0;8.8027,-3.0424,0;8.7971,-4.0424,0;9.2999,-3.5452,0;1.305,-1.7488,0;8.2399,-2.2892,0;
Duplicates	DB06933
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06933.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06933.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06933.sdf