CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193215 (2535693)

Formula C₂₁H₁₈BrN₃O₆S₂

MW 552.41

InChIKey ZWOHUUSIHVCZOF-DVIAZDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.52

logP 6.0677

PSA 167.29

MR 127.631

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.98378

PM7_Total_Energy_ev -5728.49988

PM7_Electronic_Energy_ev -47534.43098

PM7_Dipole_Debye 7.76786

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.251

PM7_LUMO_Energy_ev -1.418

PM7_COSMO_Area_square_ang 464.64

PM7_COSMO_Volue_cubic_ang 548.96

PM7_Electron_Affinity_ev 1.418

PM7_Ionization_Energy_ev 9.251

PM7_Energy_Gap_ev 7.833

PM7_Global_Hardness_ev 3.9165

PM7_Global_Softness_ev 0.25533001404315075

PM7_Chemical_Potential_ev -5.3345

PM7_Electronigativity_ev 5.3345

PM7_Back_Donation_Energy_ev -0.979125

PM7_Electrophilicity_ev 3.6329490935784503

OPENEYE_Name ethyl ~{N}-[2-[[4-[(4-bromophenyl)sulfamoyl]benzoyl]amino]thiophene-3-carbonyl]carbamate

SMILES c1cc(ccc1C(=O)Nc2c(ccs2)C(=O)NC(=O)OCC)S(=O)(=O)Nc3ccc(cc3)Br

Canonical_SMILES CCOC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)Br

InChI 1/C21H18BrN3O6S2/c1-2-31-21(28)24-19(27)17-11-12-32-20(17)23-18(26)13-3-9-16(10-4-13)33(29,30)25-15-7-5-14(22)6-8-15/h3-12,25H,2H2,1H3,(H,23,26)(H,24,27,28)/f/h23-24H

InChI_3D 1S/C21H18BrN3O6S2/c1-2-31-21(28)24-19(27)17-11-12-32-20(17)23-18(26)13-3-9-16(10-4-13)33(29,30)25-15-7-5-14(22)6-8-15/h3-12,25H,2H2,1H3,(H,23,26)(H,24,27,28)

AuxInfo 1/1/N:20,21,1,2,7,8,3,4,5,6,9,10,11,15,13,14,12,17,18,16,19,33,23,24,22,25,26,27,28,29,30,31,32/E:(3,4)(5,6)(7,8)(9,10)(29,30)/F:m/E:m/CRV:33.6/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSSBrHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;d9;s1d2;s9;s3d4;s5d6;s7d8;d12;s11;s12;;;s20;s13;s16s17;s18s19;d17;d18;d19;;;s19s21;s10s16;s14s22d28d29;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s22;s23;s24;/rC:3.632,3.5235,0;4.1658,1.8727,0;9.4909,2.9166,0;8.3281,1.6289,0;4.5884,3.8328,0;5.1223,2.182,0;10.237,2.243,0;9.0742,.9552,0;;-.3065,.9518,0;3.4256,2.545,0;1.0015,0,0;8.5403,2.6062,0;5.3384,3.1636,0;10.0324,1.2588,0;1.3133,.9518,0;2.4741,2.2373,0;1.5883,-.8097,0;1.7673,-2.5325,0;3.9355,-4.0486,0;3.3487,-3.2389,0;7.2414,3.779,0;2.2648,1.2595,0;1.1805,-1.7228,0;1.7319,2.9075,0;2.583,-.7064,0;1.3594,-3.4456,0;5.9822,4.4228,0;6.5976,2.5198,0;2.7619,-2.4292,0;.5008,1.5426,0;6.2899,3.4713,0;10.7746,.5887,0;3.2604,3.8581,0;4.0605,1.3839,0;9.5948,3.4057,0;7.8522,1.4757,0;4.6916,4.322,0;5.4924,1.8458,0;10.7122,2.3982,0;8.9681,.4666,0;-.2944,-.4041,0;-.7821,1.1061,0;4.3404,-3.7552,0;3.5307,-4.342,0;4.2289,-4.4535,0;2.9439,-3.5323,0;3.7536,-2.9455,0;7.3461,4.2679,0;2.6359,.9244,0;.6831,-1.7744,0;

Duplicates CHEMBL5193215

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193215.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193215.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193215.sdf

Formula	C₂₁H₁₈BrN₃O₆S₂
MW	552.41
InChIKey	ZWOHUUSIHVCZOF-DVIAZDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.52
logP	6.0677
PSA	167.29
MR	127.631
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.98378
PM7_Total_Energy_ev	-5728.49988
PM7_Electronic_Energy_ev	-47534.43098
PM7_Dipole_Debye	7.76786
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.251
PM7_LUMO_Energy_ev	-1.418
PM7_COSMO_Area_square_ang	464.64
PM7_COSMO_Volue_cubic_ang	548.96
PM7_Electron_Affinity_ev	1.418
PM7_Ionization_Energy_ev	9.251
PM7_Energy_Gap_ev	7.833
PM7_Global_Hardness_ev	3.9165
PM7_Global_Softness_ev	0.25533001404315075
PM7_Chemical_Potential_ev	-5.3345
PM7_Electronigativity_ev	5.3345
PM7_Back_Donation_Energy_ev	-0.979125
PM7_Electrophilicity_ev	3.6329490935784503
OPENEYE_Name	ethyl ~{N}-[2-[[4-[(4-bromophenyl)sulfamoyl]benzoyl]amino]thiophene-3-carbonyl]carbamate
SMILES	c1cc(ccc1C(=O)Nc2c(ccs2)C(=O)NC(=O)OCC)S(=O)(=O)Nc3ccc(cc3)Br
Canonical_SMILES	CCOC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)Br
InChI	1/C21H18BrN3O6S2/c1-2-31-21(28)24-19(27)17-11-12-32-20(17)23-18(26)13-3-9-16(10-4-13)33(29,30)25-15-7-5-14(22)6-8-15/h3-12,25H,2H2,1H3,(H,23,26)(H,24,27,28)/f/h23-24H
InChI_3D	1S/C21H18BrN3O6S2/c1-2-31-21(28)24-19(27)17-11-12-32-20(17)23-18(26)13-3-9-16(10-4-13)33(29,30)25-15-7-5-14(22)6-8-15/h3-12,25H,2H2,1H3,(H,23,26)(H,24,27,28)
AuxInfo	1/1/N:20,21,1,2,7,8,3,4,5,6,9,10,11,15,13,14,12,17,18,16,19,33,23,24,22,25,26,27,28,29,30,31,32/E:(3,4)(5,6)(7,8)(9,10)(29,30)/F:m/E:m/CRV:33.6/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSSBrHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;d9;s1d2;s9;s3d4;s5d6;s7d8;d12;s11;s12;;;s20;s13;s16s17;s18s19;d17;d18;d19;;;s19s21;s10s16;s14s22d28d29;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s22;s23;s24;/rC:3.632,3.5235,0;4.1658,1.8727,0;9.4909,2.9166,0;8.3281,1.6289,0;4.5884,3.8328,0;5.1223,2.182,0;10.237,2.243,0;9.0742,.9552,0;;-.3065,.9518,0;3.4256,2.545,0;1.0015,0,0;8.5403,2.6062,0;5.3384,3.1636,0;10.0324,1.2588,0;1.3133,.9518,0;2.4741,2.2373,0;1.5883,-.8097,0;1.7673,-2.5325,0;3.9355,-4.0486,0;3.3487,-3.2389,0;7.2414,3.779,0;2.2648,1.2595,0;1.1805,-1.7228,0;1.7319,2.9075,0;2.583,-.7064,0;1.3594,-3.4456,0;5.9822,4.4228,0;6.5976,2.5198,0;2.7619,-2.4292,0;.5008,1.5426,0;6.2899,3.4713,0;10.7746,.5887,0;3.2604,3.8581,0;4.0605,1.3839,0;9.5948,3.4057,0;7.8522,1.4757,0;4.6916,4.322,0;5.4924,1.8458,0;10.7122,2.3982,0;8.9681,.4666,0;-.2944,-.4041,0;-.7821,1.1061,0;4.3404,-3.7552,0;3.5307,-4.342,0;4.2289,-4.4535,0;2.9439,-3.5323,0;3.7536,-2.9455,0;7.3461,4.2679,0;2.6359,.9244,0;.6831,-1.7744,0;
Duplicates	CHEMBL5193215
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193215.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193215.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193215.sdf