CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06350 (5801)

Formula C₂₀H₁₅ClFN₅O₅S₂

MW 523.94

InChIKey LGSDFTPAICUONK-CHHPPJJSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.23

logP 4.7028

PSA 178.78

MR 127.628

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.57855

PM7_Total_Energy_ev -6152.44248

PM7_Electronic_Energy_ev -47780.3649

PM7_Dipole_Debye 10.37221

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.003

PM7_LUMO_Energy_ev -1.164

PM7_COSMO_Area_square_ang 463.07

PM7_COSMO_Volue_cubic_ang 525.95

PM7_Electron_Affinity_ev 1.164

PM7_Ionization_Energy_ev 9.003

PM7_Energy_Gap_ev 7.839

PM7_Global_Hardness_ev 3.9195

PM7_Global_Softness_ev 0.25513458349279244

PM7_Chemical_Potential_ev -5.0835

PM7_Electronigativity_ev 5.0835

PM7_Back_Donation_Energy_ev -0.979875

PM7_Electrophilicity_ev 3.2965904133180253

OPENEYE_Name 1-[(5-chloro-2-thienyl)sulfonyl]-3-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1~{H}-quinazolin-3-yl]phenyl]urea

SMILES c1cc(ccc1n2c(=O)c3cc(c(cc3[nH]c2=O)NC)F)NC(=O)NS(=O)(=O)c4ccc(s4)Cl

Canonical_SMILES CNc1cc2[nH]c(=O)n(c(=O)c2cc1F)c1ccc(cc1)NC(=O)NS(=O)(=O)c1ccc(s1)Cl

InChI 1/C20H15ClFN5O5S2/c1-23-15-9-14-12(8-13(15)22)18(28)27(20(30)25-14)11-4-2-10(3-5-11)24-19(29)26-34(31,32)17-7-6-16(21)33-17/h2-9,23H,1H3,(H,25,30)(H2,24,26,29)/f/h24-26H

InChI_3D 1S/C20H15ClFN5O5S2/c1-23-15-9-14-12(8-13(15)22)18(28)27(20(30)25-14)11-4-2-10(3-5-11)24-19(29)26-34(31,32)17-7-6-16(21)33-17/h2-9,23H,1H3,(H,25,30)(H2,24,26,29)

AuxInfo 1/1/N:20,3,4,1,2,6,5,7,8,12,10,9,14,11,13,16,15,17,19,18,34,31,24,23,21,25,22,26,28,27,29,30,32,33/E:(2,3)(4,5)(31,32)/F:m/E:m/CRV:34.6/rA:49nCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOFSSClHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;;;d7;s1d2;d8s9;s3d4;s8;s7d13;d5;d6;s9;;;;s11s18;s10s17s18;s12s19;s13s20;s19;d17;d18;d19;;;s14;s15s16;s15s25d29d30;s16;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s20;s21;s23;s24;s25;/rC:5.2054,.0047,0;4.3378,-1.4978,0;6.0759,-.498,0;5.2083,-2.0005,0;7.0027,-6.0884,0;7.3118,-7.0411,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;4.3408,-.4978,0;1.7358,1.0056,0;6.0818,-1.5031,0;0,1.0056,0;;7.8135,-5.5032,0;8.3133,-7.044,0;2.6038,-.4989,0;3.4735,1.0079,0;6.9477,-3.0032,0;-1.732,1.0005,0;2.6012,1.5123,0;3.4748,.0023,0;6.9478,-2.0032,0;-.8675,1.5031,0;7.8137,-3.5032,0;2.6037,-1.4989,0;4.3394,1.5082,0;6.0816,-3.5031,0;6.8136,-4.5031,0;8.8136,-4.5033,0;-.8653,-.5013,0;8.6246,-6.0888,0;7.8136,-4.5032,0;8.8996,-7.8541,0;5.2047,.5047,0;3.9044,-1.7471,0;6.5082,-.2467,0;5.2068,-2.5005,0;6.5275,-5.9331,0;7.0172,-7.4451,0;.8677,-.9977,0;.8679,2.0135,0;-1.9833,1.4328,0;-1.4808,.5682,0;-2.1643,.7492,0;2.5998,2.0123,0;7.3808,-1.7532,0;-.869,2.0031,0;8.2467,-3.2533,0;

Duplicates DB06350

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06350.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06350.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06350.sdf

Formula	C₂₀H₁₅ClFN₅O₅S₂
MW	523.94
InChIKey	LGSDFTPAICUONK-CHHPPJJSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.23
logP	4.7028
PSA	178.78
MR	127.628
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.57855
PM7_Total_Energy_ev	-6152.44248
PM7_Electronic_Energy_ev	-47780.3649
PM7_Dipole_Debye	10.37221
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.003
PM7_LUMO_Energy_ev	-1.164
PM7_COSMO_Area_square_ang	463.07
PM7_COSMO_Volue_cubic_ang	525.95
PM7_Electron_Affinity_ev	1.164
PM7_Ionization_Energy_ev	9.003
PM7_Energy_Gap_ev	7.839
PM7_Global_Hardness_ev	3.9195
PM7_Global_Softness_ev	0.25513458349279244
PM7_Chemical_Potential_ev	-5.0835
PM7_Electronigativity_ev	5.0835
PM7_Back_Donation_Energy_ev	-0.979875
PM7_Electrophilicity_ev	3.2965904133180253
OPENEYE_Name	1-[(5-chloro-2-thienyl)sulfonyl]-3-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1~{H}-quinazolin-3-yl]phenyl]urea
SMILES	c1cc(ccc1n2c(=O)c3cc(c(cc3[nH]c2=O)NC)F)NC(=O)NS(=O)(=O)c4ccc(s4)Cl
Canonical_SMILES	CNc1cc2[nH]c(=O)n(c(=O)c2cc1F)c1ccc(cc1)NC(=O)NS(=O)(=O)c1ccc(s1)Cl
InChI	1/C20H15ClFN5O5S2/c1-23-15-9-14-12(8-13(15)22)18(28)27(20(30)25-14)11-4-2-10(3-5-11)24-19(29)26-34(31,32)17-7-6-16(21)33-17/h2-9,23H,1H3,(H,25,30)(H2,24,26,29)/f/h24-26H
InChI_3D	1S/C20H15ClFN5O5S2/c1-23-15-9-14-12(8-13(15)22)18(28)27(20(30)25-14)11-4-2-10(3-5-11)24-19(29)26-34(31,32)17-7-6-16(21)33-17/h2-9,23H,1H3,(H,25,30)(H2,24,26,29)
AuxInfo	1/1/N:20,3,4,1,2,6,5,7,8,12,10,9,14,11,13,16,15,17,19,18,34,31,24,23,21,25,22,26,28,27,29,30,32,33/E:(2,3)(4,5)(31,32)/F:m/E:m/CRV:34.6/rA:49nCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOFSSClHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;;;d7;s1d2;d8s9;s3d4;s8;s7d13;d5;d6;s9;;;;s11s18;s10s17s18;s12s19;s13s20;s19;d17;d18;d19;;;s14;s15s16;s15s25d29d30;s16;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s20;s21;s23;s24;s25;/rC:5.2054,.0047,0;4.3378,-1.4978,0;6.0759,-.498,0;5.2083,-2.0005,0;7.0027,-6.0884,0;7.3118,-7.0411,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;4.3408,-.4978,0;1.7358,1.0056,0;6.0818,-1.5031,0;0,1.0056,0;;7.8135,-5.5032,0;8.3133,-7.044,0;2.6038,-.4989,0;3.4735,1.0079,0;6.9477,-3.0032,0;-1.732,1.0005,0;2.6012,1.5123,0;3.4748,.0023,0;6.9478,-2.0032,0;-.8675,1.5031,0;7.8137,-3.5032,0;2.6037,-1.4989,0;4.3394,1.5082,0;6.0816,-3.5031,0;6.8136,-4.5031,0;8.8136,-4.5033,0;-.8653,-.5013,0;8.6246,-6.0888,0;7.8136,-4.5032,0;8.8996,-7.8541,0;5.2047,.5047,0;3.9044,-1.7471,0;6.5082,-.2467,0;5.2068,-2.5005,0;6.5275,-5.9331,0;7.0172,-7.4451,0;.8677,-.9977,0;.8679,2.0135,0;-1.9833,1.4328,0;-1.4808,.5682,0;-2.1643,.7492,0;2.5998,2.0123,0;7.3808,-1.7532,0;-.869,2.0031,0;8.2467,-3.2533,0;
Duplicates	DB06350
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06350.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06350.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06350.sdf