CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191688_s0 (2534018)

Formula C₂₁H₂₁BrN₂O₃S

MW 461.37

InChIKey ORQMFWAMCNZTGE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.13

logP 5.8599

PSA 86.81

MR 117.609

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.46029

PM7_Total_Energy_ev -4519.82649

PM7_Electronic_Energy_ev -34966.74937

PM7_Dipole_Debye 6.09882

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.741

PM7_LUMO_Energy_ev -0.641

PM7_COSMO_Area_square_ang 429.4

PM7_COSMO_Volue_cubic_ang 485.42

PM7_Electron_Affinity_ev 0.641

PM7_Ionization_Energy_ev 8.741

PM7_Energy_Gap_ev 8.1

PM7_Global_Hardness_ev 4.05

PM7_Global_Softness_ev 0.24691358024691357

PM7_Chemical_Potential_ev -4.691

PM7_Electronigativity_ev 4.691

PM7_Back_Donation_Energy_ev -1.0125

PM7_Electrophilicity_ev 2.716726049382716

OPENEYE_Name ~{N}-[3-[[(2~{S})-2-[4-(4-bromophenyl)phenyl]-2-hydroxy-ethyl]amino]phenyl]methanesulfonamide

SMILES c1cc(cc(c1)NS(=O)(=O)C)NCC(c2ccc(cc2)c3ccc(cc3)Br)O

Canonical_SMILES Brc1ccc(cc1)c1ccc(cc1)[C@@H](CNc1cccc(c1)NS(=O)(=O)C)O

InChI 1/C21H21BrN2O3S/c1-28(26,27)24-20-4-2-3-19(13-20)23-14-21(25)17-7-5-15(6-8-17)16-9-11-18(22)12-10-16/h2-13,21,23-25H,14H2,1H3

InChI_3D 1S/C21H21BrN2O3S/c1-28(26,27)24-20-4-2-3-19(13-20)23-14-21(25)17-7-5-15(6-8-17)16-9-11-18(22)12-10-16/h2-13,21,23-25H,14H2,1H3/t21-/m1/s1

AuxInfo 1/0/N:19,1,8,9,2,3,6,7,4,5,10,11,12,20,13,14,15,18,16,17,21,28,22,23,26,24,25,27/E:(5,6)(7,8)(9,10)(11,12)(26,27)/CRV:28.6/rA:49cCCCCCCCCCCCCCCCCCCCCCNNOOOSBrHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d2;s3;d1;s1;d4;s5;;s2d3;s4d5s13;s6d7;s8d12;d9s12;s10d11;;;s15s20;s16s20;s17;;;s21;s19s23d24d25;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s19;s20;s20;s21;s22;s23;s26;/rC:-.8675,.4975,0;6.077,1.4951,0;5.2117,2.9989,0;6.9409,3.9939,0;7.8062,2.4901,0;5.2058,.9938,0;4.3404,2.4976,0;;-.8675,1.5027,0;7.8121,4.4953,0;8.6774,2.9914,0;.8675,1.5027,0;6.0756,2.4951,0;6.9423,2.9939,0;4.333,1.4925,0;.8675,.4975,0;0,2.0104,0;8.6848,3.9966,0;-1.7321,4.7604,0;2.5995,.495,0;3.4663,.9937,0;1.7328,-.0038,0;0,3.7604,0;-.366,5.1264,0;-1.366,3.3944,0;3.965,.127,0;-.866,4.2604,0;9.5516,4.4953,0;-1.3001,.2469,0;6.51,1.2451,0;5.2131,3.4989,0;6.5078,4.2439,0;7.8047,1.9901,0;5.2065,.4938,0;3.9085,2.7495,0;0,-.5,0;-1.3012,1.7514,0;7.8114,4.9953,0;9.1093,2.7395,0;1.3012,1.7514,0;-1.9821,4.3274,0;-2.1651,5.0104,0;-1.4821,5.1934,0;2.8489,.0616,0;2.3502,.9284,0;3.2169,1.4271,0;1.7321,-.5038,0;.433,4.0104,0;3.7144,-.3057,0;

Duplicates CHEMBL5191688_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191688_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191688_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191688_s0.sdf

Formula	C₂₁H₂₁BrN₂O₃S
MW	461.37
InChIKey	ORQMFWAMCNZTGE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.13
logP	5.8599
PSA	86.81
MR	117.609
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.46029
PM7_Total_Energy_ev	-4519.82649
PM7_Electronic_Energy_ev	-34966.74937
PM7_Dipole_Debye	6.09882
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.741
PM7_LUMO_Energy_ev	-0.641
PM7_COSMO_Area_square_ang	429.4
PM7_COSMO_Volue_cubic_ang	485.42
PM7_Electron_Affinity_ev	0.641
PM7_Ionization_Energy_ev	8.741
PM7_Energy_Gap_ev	8.1
PM7_Global_Hardness_ev	4.05
PM7_Global_Softness_ev	0.24691358024691357
PM7_Chemical_Potential_ev	-4.691
PM7_Electronigativity_ev	4.691
PM7_Back_Donation_Energy_ev	-1.0125
PM7_Electrophilicity_ev	2.716726049382716
OPENEYE_Name	~{N}-[3-[[(2~{S})-2-[4-(4-bromophenyl)phenyl]-2-hydroxy-ethyl]amino]phenyl]methanesulfonamide
SMILES	c1cc(cc(c1)NS(=O)(=O)C)NCC(c2ccc(cc2)c3ccc(cc3)Br)O
Canonical_SMILES	Brc1ccc(cc1)c1ccc(cc1)[C@@H](CNc1cccc(c1)NS(=O)(=O)C)O
InChI	1/C21H21BrN2O3S/c1-28(26,27)24-20-4-2-3-19(13-20)23-14-21(25)17-7-5-15(6-8-17)16-9-11-18(22)12-10-16/h2-13,21,23-25H,14H2,1H3
InChI_3D	1S/C21H21BrN2O3S/c1-28(26,27)24-20-4-2-3-19(13-20)23-14-21(25)17-7-5-15(6-8-17)16-9-11-18(22)12-10-16/h2-13,21,23-25H,14H2,1H3/t21-/m1/s1
AuxInfo	1/0/N:19,1,8,9,2,3,6,7,4,5,10,11,12,20,13,14,15,18,16,17,21,28,22,23,26,24,25,27/E:(5,6)(7,8)(9,10)(11,12)(26,27)/CRV:28.6/rA:49cCCCCCCCCCCCCCCCCCCCCCNNOOOSBrHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d2;s3;d1;s1;d4;s5;;s2d3;s4d5s13;s6d7;s8d12;d9s12;s10d11;;;s15s20;s16s20;s17;;;s21;s19s23d24d25;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s19;s20;s20;s21;s22;s23;s26;/rC:-.8675,.4975,0;6.077,1.4951,0;5.2117,2.9989,0;6.9409,3.9939,0;7.8062,2.4901,0;5.2058,.9938,0;4.3404,2.4976,0;;-.8675,1.5027,0;7.8121,4.4953,0;8.6774,2.9914,0;.8675,1.5027,0;6.0756,2.4951,0;6.9423,2.9939,0;4.333,1.4925,0;.8675,.4975,0;0,2.0104,0;8.6848,3.9966,0;-1.7321,4.7604,0;2.5995,.495,0;3.4663,.9937,0;1.7328,-.0038,0;0,3.7604,0;-.366,5.1264,0;-1.366,3.3944,0;3.965,.127,0;-.866,4.2604,0;9.5516,4.4953,0;-1.3001,.2469,0;6.51,1.2451,0;5.2131,3.4989,0;6.5078,4.2439,0;7.8047,1.9901,0;5.2065,.4938,0;3.9085,2.7495,0;0,-.5,0;-1.3012,1.7514,0;7.8114,4.9953,0;9.1093,2.7395,0;1.3012,1.7514,0;-1.9821,4.3274,0;-2.1651,5.0104,0;-1.4821,5.1934,0;2.8489,.0616,0;2.3502,.9284,0;3.2169,1.4271,0;1.7321,-.5038,0;.433,4.0104,0;3.7144,-.3057,0;
Duplicates	CHEMBL5191688_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191688_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191688_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191688_s0.sdf