CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103562 (3668)

Formula C₂₀H₂₅N₃O₅S

MW 419.49

InChIKey IRJPRDYKOLOUDV-ADQRUKDLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.54

logP 4.9001

PSA 135.97

MR 109.934

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.22713

PM7_Total_Energy_ev -5006.68878

PM7_Electronic_Energy_ev -38184.28075

PM7_Dipole_Debye 3.74904

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.286

PM7_LUMO_Energy_ev -0.641

PM7_COSMO_Area_square_ang 446.02

PM7_COSMO_Volue_cubic_ang 494.84

PM7_Electron_Affinity_ev 0.641

PM7_Ionization_Energy_ev 9.286

PM7_Energy_Gap_ev 8.645

PM7_Global_Hardness_ev 4.3225

PM7_Global_Softness_ev 0.2313475997686524

PM7_Chemical_Potential_ev -4.9635

PM7_Electronigativity_ev 4.9635

PM7_Back_Donation_Energy_ev -1.080625

PM7_Electrophilicity_ev 2.849778166570272

OPENEYE_Name butyl 4-[2-(4-sulfamoylphenyl)ethylcarbamoylamino]benzoate

SMILES c1cc(ccc1C(=O)OCCCC)NC(=O)NCCc2ccc(cc2)S(=O)(=O)N

Canonical_SMILES CCCCOC(=O)c1ccc(cc1)NC(=O)NCCc1ccc(cc1)S(=O)(=O)N

InChI 1/C20H25N3O5S/c1-2-3-14-28-19(24)16-6-8-17(9-7-16)23-20(25)22-13-12-15-4-10-18(11-5-15)29(21,26)27/h4-11H,2-3,12-14H2,1H3,(H2,21,26,27)(H2,22,23,25)/f/h22-23H,21H2

InChI_3D 1S/C20H25N3O5S/c1-2-3-14-28-19(24)16-6-8-17(9-7-16)23-20(25)22-13-12-15-4-10-18(11-5-15)29(21,26)27/h4-11H,2-3,12-14H2,1H3,(H2,21,26,27)(H2,22,23,25)

AuxInfo 1/1/N:15,17,18,3,4,1,2,5,6,7,8,16,19,20,10,9,11,12,13,14,21,23,22,24,25,26,27,28,29/E:(4,5)(6,7)(8,9)(10,11)(26,27)/F:m/E:m/CRV:29.6/rA:54nCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;;;s10;s15;s17;s16;s18;;s11s14;s14s19;d13;d14;;;s13s20;s12s21d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;/rC:-.8675,.4975,0;.8675,.4975,0;4.3287,5.5079,0;3.4612,7.0104,0;-.8675,1.5027,0;.8675,1.5027,0;5.1992,6.0105,0;4.3317,7.513,0;;3.4641,6.0104,0;0,2.0104,0;5.2052,7.0156,0;0,-1,0;.866,3.5104,0;.866,-5.5,0;2.5981,5.5104,0;.866,-4.5,0;.866,-3.5,0;1.7321,5.0104,0;.866,-2.5,0;6.9372,8.0156,0;0,3.0104,0;.866,4.5104,0;-.866,-1.5,0;1.7321,3.0104,0;6.5712,6.6496,0;5.5712,8.3816,0;.866,-1.5,0;6.0712,7.5156,0;-1.3001,.2469,0;1.3001,.2469,0;4.328,5.0079,0;3.0278,7.2598,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.6315,5.7592,0;4.3303,8.013,0;1.366,-5.5,0;.366,-5.5,0;.866,-6,0;2.8481,5.0774,0;2.3481,5.9434,0;.366,-4.5,0;1.366,-4.5,0;.366,-3.5,0;1.366,-3.5,0;1.9821,4.5774,0;1.4821,5.4434,0;.366,-2.5,0;1.366,-2.5,0;7.3702,7.7656,0;6.9372,8.5156,0;-.433,3.2604,0;.433,4.7604,0;

Duplicates CHEMBL103562

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103562.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103562.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103562.sdf

Formula	C₂₀H₂₅N₃O₅S
MW	419.49
InChIKey	IRJPRDYKOLOUDV-ADQRUKDLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.54
logP	4.9001
PSA	135.97
MR	109.934
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.22713
PM7_Total_Energy_ev	-5006.68878
PM7_Electronic_Energy_ev	-38184.28075
PM7_Dipole_Debye	3.74904
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.286
PM7_LUMO_Energy_ev	-0.641
PM7_COSMO_Area_square_ang	446.02
PM7_COSMO_Volue_cubic_ang	494.84
PM7_Electron_Affinity_ev	0.641
PM7_Ionization_Energy_ev	9.286
PM7_Energy_Gap_ev	8.645
PM7_Global_Hardness_ev	4.3225
PM7_Global_Softness_ev	0.2313475997686524
PM7_Chemical_Potential_ev	-4.9635
PM7_Electronigativity_ev	4.9635
PM7_Back_Donation_Energy_ev	-1.080625
PM7_Electrophilicity_ev	2.849778166570272
OPENEYE_Name	butyl 4-[2-(4-sulfamoylphenyl)ethylcarbamoylamino]benzoate
SMILES	c1cc(ccc1C(=O)OCCCC)NC(=O)NCCc2ccc(cc2)S(=O)(=O)N
Canonical_SMILES	CCCCOC(=O)c1ccc(cc1)NC(=O)NCCc1ccc(cc1)S(=O)(=O)N
InChI	1/C20H25N3O5S/c1-2-3-14-28-19(24)16-6-8-17(9-7-16)23-20(25)22-13-12-15-4-10-18(11-5-15)29(21,26)27/h4-11H,2-3,12-14H2,1H3,(H2,21,26,27)(H2,22,23,25)/f/h22-23H,21H2
InChI_3D	1S/C20H25N3O5S/c1-2-3-14-28-19(24)16-6-8-17(9-7-16)23-20(25)22-13-12-15-4-10-18(11-5-15)29(21,26)27/h4-11H,2-3,12-14H2,1H3,(H2,21,26,27)(H2,22,23,25)
AuxInfo	1/1/N:15,17,18,3,4,1,2,5,6,7,8,16,19,20,10,9,11,12,13,14,21,23,22,24,25,26,27,28,29/E:(4,5)(6,7)(8,9)(10,11)(26,27)/F:m/E:m/CRV:29.6/rA:54nCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;;;s10;s15;s17;s16;s18;;s11s14;s14s19;d13;d14;;;s13s20;s12s21d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;/rC:-.8675,.4975,0;.8675,.4975,0;4.3287,5.5079,0;3.4612,7.0104,0;-.8675,1.5027,0;.8675,1.5027,0;5.1992,6.0105,0;4.3317,7.513,0;;3.4641,6.0104,0;0,2.0104,0;5.2052,7.0156,0;0,-1,0;.866,3.5104,0;.866,-5.5,0;2.5981,5.5104,0;.866,-4.5,0;.866,-3.5,0;1.7321,5.0104,0;.866,-2.5,0;6.9372,8.0156,0;0,3.0104,0;.866,4.5104,0;-.866,-1.5,0;1.7321,3.0104,0;6.5712,6.6496,0;5.5712,8.3816,0;.866,-1.5,0;6.0712,7.5156,0;-1.3001,.2469,0;1.3001,.2469,0;4.328,5.0079,0;3.0278,7.2598,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.6315,5.7592,0;4.3303,8.013,0;1.366,-5.5,0;.366,-5.5,0;.866,-6,0;2.8481,5.0774,0;2.3481,5.9434,0;.366,-4.5,0;1.366,-4.5,0;.366,-3.5,0;1.366,-3.5,0;1.9821,4.5774,0;1.4821,5.4434,0;.366,-2.5,0;1.366,-2.5,0;7.3702,7.7656,0;6.9372,8.5156,0;-.433,3.2604,0;.433,4.7604,0;
Duplicates	CHEMBL103562
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103562.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103562.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103562.sdf