CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185865_p0 (2527674)

Formula C₂₁H₂₉BrN₂O₂S

MW 453.44

InChIKey KTQBNRNCDBUUND-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 57

Rotat_Bonds 11

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.59

logP 6.557

PSA 66.58

MR 116.1

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.3835

PM7_Total_Energy_ev -4333.28557

PM7_Electronic_Energy_ev -37539.70281

PM7_Dipole_Debye 2.97368

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.315

PM7_LUMO_Energy_ev -0.41

PM7_COSMO_Area_square_ang 412.36

PM7_COSMO_Volue_cubic_ang 522.05

PM7_Electron_Affinity_ev 0.41

PM7_Ionization_Energy_ev 9.315

PM7_Energy_Gap_ev 8.905

PM7_Global_Hardness_ev 4.4525

PM7_Global_Softness_ev 0.22459292532285233

PM7_Chemical_Potential_ev -4.8625

PM7_Electronigativity_ev 4.8625

PM7_Back_Donation_Energy_ev -1.113125

PM7_Electrophilicity_ev 2.655127035373386

OPENEYE_Name ~{N}-[6-[(4-bromophenyl)methylamino]hexyl]-2,5-dimethyl-benzenesulfonamide

SMILES c1cc(c(cc1C)S(=O)(=O)NCCCCCCNCc2ccc(cc2)Br)C

Canonical_SMILES Brc1ccc(cc1)CNCCCCCCNS(=O)(=O)c1cc(C)ccc1C

InChI 1/C21H29BrN2O2S/c1-17-7-8-18(2)21(15-17)27(25,26)24-14-6-4-3-5-13-23-16-19-9-11-20(22)12-10-19/h7-12,15,23-24H,3-6,13-14,16H2,1-2H3

InChI_3D 1S/C21H29BrN2O2S/c1-17-7-8-18(2)21(15-17)27(25,26)24-14-6-4-3-5-13-23-16-19-9-11-20(22)12-10-19/h7-12,15,23-24H,3-6,13-14,16H2,1-2H3

AuxInfo 1/0/N:13,14,16,17,18,19,1,2,3,4,5,6,20,21,7,15,9,10,8,12,11,27,22,23,24,25,26/E:(9,10)(11,12)(25,26)/CRV:27.6/rA:56nCCCCCCCCCCCCCCCCCCCCCNNOOSBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s3d4;s1d7;s2;s7d10;s5d6;s9;s10;s8;;s16;s16;s17;s18;s19;s15s20;s21;;;s11s23d24d25;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;/rC:;-.8675,.4975,0;8.6588,7.0129,0;7.7913,5.5104,0;9.5294,6.5103,0;8.6619,5.0078,0;.8675,1.5027,0;7.7942,6.5104,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;9.5353,5.5052,0;1.7328,-.0038,0;-2.3856,2.3732,0;6.9282,7.0104,0;3.4641,6.0104,0;2.5981,5.5104,0;4.3301,6.5104,0;1.7321,5.0104,0;5.1962,7.0104,0;.866,4.5104,0;6.0622,7.5104,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;10.4013,5.0052,0;0,-.5,0;-1.3001,.2469,0;8.6581,7.5129,0;7.358,5.261,0;9.9616,6.7616,0;8.6604,4.5078,0;1.3012,1.7514,0;1.9834,.4289,0;2.1654,-.2544,0;1.4822,-.4364,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;6.6782,6.5774,0;7.1782,7.4434,0;3.2141,6.4434,0;3.7141,5.5774,0;2.8481,5.0774,0;2.3481,5.9434,0;4.0801,6.9434,0;4.5801,6.0774,0;1.9821,4.5774,0;1.4821,5.4434,0;4.9462,7.4434,0;5.4462,6.5774,0;1.116,4.0774,0;.616,4.9434,0;6.0622,8.0104,0;-.433,4.2604,0;

Duplicates CHEMBL5185865_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185865_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185865_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185865_p0.sdf

Formula	C₂₁H₂₉BrN₂O₂S
MW	453.44
InChIKey	KTQBNRNCDBUUND-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	57
Rotat_Bonds	11
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.59
logP	6.557
PSA	66.58
MR	116.1
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.3835
PM7_Total_Energy_ev	-4333.28557
PM7_Electronic_Energy_ev	-37539.70281
PM7_Dipole_Debye	2.97368
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.315
PM7_LUMO_Energy_ev	-0.41
PM7_COSMO_Area_square_ang	412.36
PM7_COSMO_Volue_cubic_ang	522.05
PM7_Electron_Affinity_ev	0.41
PM7_Ionization_Energy_ev	9.315
PM7_Energy_Gap_ev	8.905
PM7_Global_Hardness_ev	4.4525
PM7_Global_Softness_ev	0.22459292532285233
PM7_Chemical_Potential_ev	-4.8625
PM7_Electronigativity_ev	4.8625
PM7_Back_Donation_Energy_ev	-1.113125
PM7_Electrophilicity_ev	2.655127035373386
OPENEYE_Name	~{N}-[6-[(4-bromophenyl)methylamino]hexyl]-2,5-dimethyl-benzenesulfonamide
SMILES	c1cc(c(cc1C)S(=O)(=O)NCCCCCCNCc2ccc(cc2)Br)C
Canonical_SMILES	Brc1ccc(cc1)CNCCCCCCNS(=O)(=O)c1cc(C)ccc1C
InChI	1/C21H29BrN2O2S/c1-17-7-8-18(2)21(15-17)27(25,26)24-14-6-4-3-5-13-23-16-19-9-11-20(22)12-10-19/h7-12,15,23-24H,3-6,13-14,16H2,1-2H3
InChI_3D	1S/C21H29BrN2O2S/c1-17-7-8-18(2)21(15-17)27(25,26)24-14-6-4-3-5-13-23-16-19-9-11-20(22)12-10-19/h7-12,15,23-24H,3-6,13-14,16H2,1-2H3
AuxInfo	1/0/N:13,14,16,17,18,19,1,2,3,4,5,6,20,21,7,15,9,10,8,12,11,27,22,23,24,25,26/E:(9,10)(11,12)(25,26)/CRV:27.6/rA:56nCCCCCCCCCCCCCCCCCCCCCNNOOSBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s3d4;s1d7;s2;s7d10;s5d6;s9;s10;s8;;s16;s16;s17;s18;s19;s15s20;s21;;;s11s23d24d25;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;/rC:;-.8675,.4975,0;8.6588,7.0129,0;7.7913,5.5104,0;9.5294,6.5103,0;8.6619,5.0078,0;.8675,1.5027,0;7.7942,6.5104,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;9.5353,5.5052,0;1.7328,-.0038,0;-2.3856,2.3732,0;6.9282,7.0104,0;3.4641,6.0104,0;2.5981,5.5104,0;4.3301,6.5104,0;1.7321,5.0104,0;5.1962,7.0104,0;.866,4.5104,0;6.0622,7.5104,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;10.4013,5.0052,0;0,-.5,0;-1.3001,.2469,0;8.6581,7.5129,0;7.358,5.261,0;9.9616,6.7616,0;8.6604,4.5078,0;1.3012,1.7514,0;1.9834,.4289,0;2.1654,-.2544,0;1.4822,-.4364,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;6.6782,6.5774,0;7.1782,7.4434,0;3.2141,6.4434,0;3.7141,5.5774,0;2.8481,5.0774,0;2.3481,5.9434,0;4.0801,6.9434,0;4.5801,6.0774,0;1.9821,4.5774,0;1.4821,5.4434,0;4.9462,7.4434,0;5.4462,6.5774,0;1.116,4.0774,0;.616,4.9434,0;6.0622,8.0104,0;-.433,4.2604,0;
Duplicates	CHEMBL5185865_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185865_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185865_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185865_p0.sdf