CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105968_p0 (6241)

Formula C₂₁H₂₂BrN₃O₃S

MW 476.39

InChIKey KLVMEQFTRMUXID-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.2

logP 5.0553

PSA 99.7

MR 116.888

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.42004

PM7_Total_Energy_ev -4719.11461

PM7_Electronic_Energy_ev -37788.5908

PM7_Dipole_Debye 3.36489

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.263

PM7_LUMO_Energy_ev -0.991

PM7_COSMO_Area_square_ang 431.89

PM7_COSMO_Volue_cubic_ang 505.37

PM7_Electron_Affinity_ev 0.991

PM7_Ionization_Energy_ev 9.263

PM7_Energy_Gap_ev 8.272

PM7_Global_Hardness_ev 4.136

PM7_Global_Softness_ev 0.24177949709864605

PM7_Chemical_Potential_ev -5.127

PM7_Electronigativity_ev 5.127

PM7_Back_Donation_Energy_ev -1.034

PM7_Electrophilicity_ev 3.1777235251450677

OPENEYE_Name 4-bromo-~{N}-[4-[2-[[(2~{R})-2-hydroxy-2-(3-pyridyl)ethyl]amino]ethyl]phenyl]benzenesulfonamide

SMILES c1cc(cnc1)C(CNCCc2ccc(cc2)NS(=O)(=O)c3ccc(cc3)Br)O

Canonical_SMILES Brc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)CCNC[C@@H](c1cccnc1)O

InChI 1/C21H22BrN3O3S/c22-18-5-9-20(10-6-18)29(27,28)25-19-7-3-16(4-8-19)11-13-24-15-21(26)17-2-1-12-23-14-17/h1-10,12,14,21,24-26H,11,13,15H2

InChI_3D 1S/C21H22BrN3O3S/c22-18-5-9-20(10-6-18)29(27,28)25-19-7-3-16(4-8-19)11-13-24-15-21(26)17-2-1-12-23-14-17/h1-10,12,14,21,24-26H,11,13,15H2/t21-/m0/s1

AuxInfo 1/0/N:1,2,3,4,9,10,5,6,7,8,18,11,19,12,20,13,14,17,15,16,21,29,22,24,23,27,25,26,28/E:(3,4)(5,6)(7,8)(9,10)(27,28)/CRV:29.6/rA:51cCCCCCCCCCCCCCCCCCCCCCNNNOOOSBrHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;d7;s8;s1;;s3d4;s2d12;s5d6;s7d8;s9d10;s13;s18;;s14s20;d11s12;s15;s19s20;;;s21;s16s23d25d26;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s18;s18;s19;s19;s20;s20;s21;s23;s24;s27;/rC:-.8675,.4975,0;;4.3258,-4.505,0;2.5908,-4.5025,0;4.3244,-5.5102,0;2.5894,-5.5077,0;6.0495,-8.2679,0;5.1798,-9.7692,0;6.9193,-8.7718,0;6.0496,-10.2731,0;-.8675,1.5027,0;.8675,1.5027,0;3.459,-4.0063,0;.8675,.4975,0;3.4561,-6.0167,0;5.1842,-8.7692,0;6.9238,-9.7769,0;3.4605,-3.0063,0;3.4619,-2.0063,0;2.5981,-.505,0;1.7328,-.0038,0;0,2.0104,0;3.4536,-7.7667,0;3.4634,-1.0063,0;3.8176,-9.1332,0;4.8201,-7.4026,0;2.2341,.8615,0;4.3189,-8.2679,0;7.7891,-10.2782,0;-1.3001,.2469,0;0,-.5,0;4.7588,-4.255,0;2.1585,-4.2513,0;4.7578,-5.7596,0;2.1553,-5.7558,0;6.0495,-7.7679,0;4.7461,-10.0179,0;7.352,-8.5211,0;6.0474,-10.7731,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.9605,-3.0055,0;3.9605,-3.007,0;2.9619,-2.0055,0;3.9619,-2.007,0;2.8487,-.0724,0;2.3475,-.9377,0;1.4822,-.4364,0;3.0202,-8.016,0;3.8968,-.7569,0;2.7341,.8608,0;

Duplicates CHEMBL105968_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105968_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105968_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105968_p0.sdf

Formula	C₂₁H₂₂BrN₃O₃S
MW	476.39
InChIKey	KLVMEQFTRMUXID-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.2
logP	5.0553
PSA	99.7
MR	116.888
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.42004
PM7_Total_Energy_ev	-4719.11461
PM7_Electronic_Energy_ev	-37788.5908
PM7_Dipole_Debye	3.36489
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.263
PM7_LUMO_Energy_ev	-0.991
PM7_COSMO_Area_square_ang	431.89
PM7_COSMO_Volue_cubic_ang	505.37
PM7_Electron_Affinity_ev	0.991
PM7_Ionization_Energy_ev	9.263
PM7_Energy_Gap_ev	8.272
PM7_Global_Hardness_ev	4.136
PM7_Global_Softness_ev	0.24177949709864605
PM7_Chemical_Potential_ev	-5.127
PM7_Electronigativity_ev	5.127
PM7_Back_Donation_Energy_ev	-1.034
PM7_Electrophilicity_ev	3.1777235251450677
OPENEYE_Name	4-bromo-~{N}-[4-[2-[[(2~{R})-2-hydroxy-2-(3-pyridyl)ethyl]amino]ethyl]phenyl]benzenesulfonamide
SMILES	c1cc(cnc1)C(CNCCc2ccc(cc2)NS(=O)(=O)c3ccc(cc3)Br)O
Canonical_SMILES	Brc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)CCNC[C@@H](c1cccnc1)O
InChI	1/C21H22BrN3O3S/c22-18-5-9-20(10-6-18)29(27,28)25-19-7-3-16(4-8-19)11-13-24-15-21(26)17-2-1-12-23-14-17/h1-10,12,14,21,24-26H,11,13,15H2
InChI_3D	1S/C21H22BrN3O3S/c22-18-5-9-20(10-6-18)29(27,28)25-19-7-3-16(4-8-19)11-13-24-15-21(26)17-2-1-12-23-14-17/h1-10,12,14,21,24-26H,11,13,15H2/t21-/m0/s1
AuxInfo	1/0/N:1,2,3,4,9,10,5,6,7,8,18,11,19,12,20,13,14,17,15,16,21,29,22,24,23,27,25,26,28/E:(3,4)(5,6)(7,8)(9,10)(27,28)/CRV:29.6/rA:51cCCCCCCCCCCCCCCCCCCCCCNNNOOOSBrHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;d7;s8;s1;;s3d4;s2d12;s5d6;s7d8;s9d10;s13;s18;;s14s20;d11s12;s15;s19s20;;;s21;s16s23d25d26;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s18;s18;s19;s19;s20;s20;s21;s23;s24;s27;/rC:-.8675,.4975,0;;4.3258,-4.505,0;2.5908,-4.5025,0;4.3244,-5.5102,0;2.5894,-5.5077,0;6.0495,-8.2679,0;5.1798,-9.7692,0;6.9193,-8.7718,0;6.0496,-10.2731,0;-.8675,1.5027,0;.8675,1.5027,0;3.459,-4.0063,0;.8675,.4975,0;3.4561,-6.0167,0;5.1842,-8.7692,0;6.9238,-9.7769,0;3.4605,-3.0063,0;3.4619,-2.0063,0;2.5981,-.505,0;1.7328,-.0038,0;0,2.0104,0;3.4536,-7.7667,0;3.4634,-1.0063,0;3.8176,-9.1332,0;4.8201,-7.4026,0;2.2341,.8615,0;4.3189,-8.2679,0;7.7891,-10.2782,0;-1.3001,.2469,0;0,-.5,0;4.7588,-4.255,0;2.1585,-4.2513,0;4.7578,-5.7596,0;2.1553,-5.7558,0;6.0495,-7.7679,0;4.7461,-10.0179,0;7.352,-8.5211,0;6.0474,-10.7731,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.9605,-3.0055,0;3.9605,-3.007,0;2.9619,-2.0055,0;3.9619,-2.007,0;2.8487,-.0724,0;2.3475,-.9377,0;1.4822,-.4364,0;3.0202,-8.016,0;3.8968,-.7569,0;2.7341,.8608,0;
Duplicates	CHEMBL105968_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105968_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105968_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105968_p0.sdf