CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198106 (2541016)

Formula C₂₁H₁₉BrN₂O₃S

MW 459.36

InChIKey DDUYNDMSQPRRBK-HPRFPMAVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.93

logP 6.0028

PSA 97.88

MR 116.113

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.93761

PM7_Total_Energy_ev -4493.53441

PM7_Electronic_Energy_ev -35510.63446

PM7_Dipole_Debye 4.65847

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.697

PM7_LUMO_Energy_ev -1.392

PM7_COSMO_Area_square_ang 415.64

PM7_COSMO_Volue_cubic_ang 475.83

PM7_Electron_Affinity_ev 1.392

PM7_Ionization_Energy_ev 8.697

PM7_Energy_Gap_ev 7.305

PM7_Global_Hardness_ev 3.6525

PM7_Global_Softness_ev 0.2737850787132101

PM7_Chemical_Potential_ev -5.0445

PM7_Electronigativity_ev 5.0445

PM7_Back_Donation_Energy_ev -0.913125

PM7_Electrophilicity_ev 3.483501745379877

OPENEYE_Name 3-[[benzyl(ethyl)carbamoyl]amino]-5-(4-bromophenyl)thiophene-2-carboxylic acid

SMILES c1ccc(cc1)CN(C(=O)Nc2cc(sc2C(=O)O)c3ccc(cc3)Br)CC

Canonical_SMILES CCN(C(=O)Nc1cc(sc1C(=O)O)c1ccc(cc1)Br)Cc1ccccc1

InChI 1/C21H19BrN2O3S/c1-2-24(13-14-6-4-3-5-7-14)21(27)23-17-12-18(28-19(17)20(25)26)15-8-10-16(22)11-9-15/h3-12H,2,13H2,1H3,(H,23,27)(H,25,26)/f/h23,25H

InChI_3D 1S/C21H19BrN2O3S/c1-2-24(13-14-6-4-3-5-7-14)21(27)23-17-12-18(28-19(17)20(25)26)15-8-10-16(22)11-9-15/h3-12H,2,13H2,1H3,(H,23,27)(H,25,26)

AuxInfo 1/1/N:19,21,1,2,3,6,7,4,5,8,9,10,20,12,11,14,13,15,16,17,18,28,22,23,24,26,25,27/E:(4,5)(6,7)(8,9)(10,11)(25,26)/F:19,21,1,2,3,6,7,4,5,8,9,10,20,12,11,14,13,15,16,17,18,28,22,23,26,24,25,27/E:(4,5)(6,7)(8,9)(10,11)/rA:47nCCCCCCCCCCCCCCCCCCCCCNNOOOSBrHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;s4d5;d6s7;s10;s8d9;d10s11;d13;s16;;;s12;s19;s13s18;s18s20s21;d17;d18;s17;s15s16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s21;s21;s22;s26;/rC:5.7562,-2.1181,0;5.351,-3.0324,0;5.1717,-1.3067,0;-1.9986,.5888,0;-1.4632,2.2391,0;4.3512,-3.1362,0;4.1719,-1.4105,0;-2.9548,.899,0;-2.4193,2.5493,0;;-1.2577,1.2604,0;3.7566,-2.3258,0;1.0015,0,0;-3.1699,1.8809,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;1.1805,-1.7228,0;.9516,-4.3586,0;2.7619,-2.4292,0;1.3594,-3.4456,0;1.5883,-.8097,0;1.7673,-2.5325,0;3.007,.5893,0;.1858,-1.8261,0;2.4741,2.2373,0;.5008,1.5426,0;-4.1211,2.1895,0;6.2535,-2.0665,0;5.645,-3.4368,0;5.3763,-.8504,0;-1.8938,.0999,0;-1.0912,2.5733,0;4.1486,-3.5934,0;3.8797,-1.0048,0;-3.3252,.5632,0;-2.522,3.0387,0;-.2944,-.4041,0;.4951,-4.1547,0;1.4081,-4.5625,0;.7477,-4.8151,0;2.8136,-2.9265,0;2.7103,-1.9319,0;.9029,-3.2416,0;1.816,-3.6495,0;2.0856,-.7581,0;2.9498,2.3912,0;

Duplicates CHEMBL5198106

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198106.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198106.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198106.sdf

Formula	C₂₁H₁₉BrN₂O₃S
MW	459.36
InChIKey	DDUYNDMSQPRRBK-HPRFPMAVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.93
logP	6.0028
PSA	97.88
MR	116.113
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.93761
PM7_Total_Energy_ev	-4493.53441
PM7_Electronic_Energy_ev	-35510.63446
PM7_Dipole_Debye	4.65847
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.697
PM7_LUMO_Energy_ev	-1.392
PM7_COSMO_Area_square_ang	415.64
PM7_COSMO_Volue_cubic_ang	475.83
PM7_Electron_Affinity_ev	1.392
PM7_Ionization_Energy_ev	8.697
PM7_Energy_Gap_ev	7.305
PM7_Global_Hardness_ev	3.6525
PM7_Global_Softness_ev	0.2737850787132101
PM7_Chemical_Potential_ev	-5.0445
PM7_Electronigativity_ev	5.0445
PM7_Back_Donation_Energy_ev	-0.913125
PM7_Electrophilicity_ev	3.483501745379877
OPENEYE_Name	3-[[benzyl(ethyl)carbamoyl]amino]-5-(4-bromophenyl)thiophene-2-carboxylic acid
SMILES	c1ccc(cc1)CN(C(=O)Nc2cc(sc2C(=O)O)c3ccc(cc3)Br)CC
Canonical_SMILES	CCN(C(=O)Nc1cc(sc1C(=O)O)c1ccc(cc1)Br)Cc1ccccc1
InChI	1/C21H19BrN2O3S/c1-2-24(13-14-6-4-3-5-7-14)21(27)23-17-12-18(28-19(17)20(25)26)15-8-10-16(22)11-9-15/h3-12H,2,13H2,1H3,(H,23,27)(H,25,26)/f/h23,25H
InChI_3D	1S/C21H19BrN2O3S/c1-2-24(13-14-6-4-3-5-7-14)21(27)23-17-12-18(28-19(17)20(25)26)15-8-10-16(22)11-9-15/h3-12H,2,13H2,1H3,(H,23,27)(H,25,26)
AuxInfo	1/1/N:19,21,1,2,3,6,7,4,5,8,9,10,20,12,11,14,13,15,16,17,18,28,22,23,24,26,25,27/E:(4,5)(6,7)(8,9)(10,11)(25,26)/F:19,21,1,2,3,6,7,4,5,8,9,10,20,12,11,14,13,15,16,17,18,28,22,23,26,24,25,27/E:(4,5)(6,7)(8,9)(10,11)/rA:47nCCCCCCCCCCCCCCCCCCCCCNNOOOSBrHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;s4d5;d6s7;s10;s8d9;d10s11;d13;s16;;;s12;s19;s13s18;s18s20s21;d17;d18;s17;s15s16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s21;s21;s22;s26;/rC:5.7562,-2.1181,0;5.351,-3.0324,0;5.1717,-1.3067,0;-1.9986,.5888,0;-1.4632,2.2391,0;4.3512,-3.1362,0;4.1719,-1.4105,0;-2.9548,.899,0;-2.4193,2.5493,0;;-1.2577,1.2604,0;3.7566,-2.3258,0;1.0015,0,0;-3.1699,1.8809,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;1.1805,-1.7228,0;.9516,-4.3586,0;2.7619,-2.4292,0;1.3594,-3.4456,0;1.5883,-.8097,0;1.7673,-2.5325,0;3.007,.5893,0;.1858,-1.8261,0;2.4741,2.2373,0;.5008,1.5426,0;-4.1211,2.1895,0;6.2535,-2.0665,0;5.645,-3.4368,0;5.3763,-.8504,0;-1.8938,.0999,0;-1.0912,2.5733,0;4.1486,-3.5934,0;3.8797,-1.0048,0;-3.3252,.5632,0;-2.522,3.0387,0;-.2944,-.4041,0;.4951,-4.1547,0;1.4081,-4.5625,0;.7477,-4.8151,0;2.8136,-2.9265,0;2.7103,-1.9319,0;.9029,-3.2416,0;1.816,-3.6495,0;2.0856,-.7581,0;2.9498,2.3912,0;
Duplicates	CHEMBL5198106
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198106.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198106.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198106.sdf