CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105968_p7 (6242)

Formula C₂₁H₂₃BrN₃O₃S

MW 477.4

InChIKey KLVMEQFTRMUXID-XDDVKQCYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.2

logP 3.6382

PSA 104.28

MR 118.146

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 107.34756

PM7_Total_Energy_ev -4726.23967

PM7_Electronic_Energy_ev -38131.56299

PM7_Dipole_Debye 20.38972

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.727

PM7_LUMO_Energy_ev -3.934

PM7_COSMO_Area_square_ang 434.6

PM7_COSMO_Volue_cubic_ang 507.86

PM7_Electron_Affinity_ev 3.934

PM7_Ionization_Energy_ev 11.727

PM7_Energy_Gap_ev 7.793

PM7_Global_Hardness_ev 3.8965

PM7_Global_Softness_ev 0.25664057487488773

PM7_Chemical_Potential_ev -7.8305

PM7_Electronigativity_ev 7.8305

PM7_Back_Donation_Energy_ev -0.974125

PM7_Electrophilicity_ev 7.868180450404209

OPENEYE_Name 2-[4-[(4-bromophenyl)sulfonylamino]phenyl]ethyl-[(2~{R})-2-hydroxy-2-(3-pyridyl)ethyl]ammonium

SMILES c1cc(cnc1)C(C[NH2+]CCc2ccc(cc2)NS(=O)(=O)c3ccc(cc3)Br)O

Canonical_SMILES Brc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)CC[NH2+]C[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/p+1/fC21H23BrN3O3S/h24H/q+1

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/p+1/t21-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/CRV:29.6/rA:52cCCCCCCCCCCCCCCCCCCCCCNNN+OOOSBrHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:-.8675,.4975,0;;6.9246,-2.0088,0;6.0549,-3.5101,0;7.7944,-2.5126,0;6.9247,-4.0139,0;11.0452,-2.3974,0;11.9105,-3.9012,0;11.9165,-1.8961,0;12.7818,-3.3999,0;-.8675,1.5027,0;.8675,1.5027,0;6.0593,-2.51,0;.8675,.4975,0;7.7989,-3.5178,0;11.0467,-3.3975,0;12.7892,-2.3948,0;5.194,-2.0088,0;4.3287,-1.5075,0;2.5981,-.505,0;1.7328,-.0038,0;0,2.0104,0;9.3132,-4.395,0;3.4634,-1.0063,0;10.6787,-4.763,0;9.6812,-3.0295,0;2.2341,.8615,0;10.1799,-3.8962,0;13.6559,-1.8961,0;-1.3001,.2469,0;0,-.5,0;6.9246,-1.5088,0;5.6212,-3.7588,0;8.2271,-2.262,0;6.9225,-4.5139,0;10.6122,-2.1474,0;11.9091,-4.4012,0;11.9157,-1.3961,0;13.2137,-3.6518,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.9434,-2.4414,0;5.4446,-1.5761,0;4.0781,-1.9402,0;4.5793,-1.0749,0;2.8487,-.0724,0;2.3475,-.9377,0;1.4822,-.4364,0;9.3124,-4.895,0;3.2128,-1.4389,0;2.7341,.8608,0;3.714,-.5736,0;

Duplicates CHEMBL105968_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105968_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105968_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105968_p7.sdf

Formula	C₂₁H₂₃BrN₃O₃S
MW	477.4
InChIKey	KLVMEQFTRMUXID-XDDVKQCYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.2
logP	3.6382
PSA	104.28
MR	118.146
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	107.34756
PM7_Total_Energy_ev	-4726.23967
PM7_Electronic_Energy_ev	-38131.56299
PM7_Dipole_Debye	20.38972
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.727
PM7_LUMO_Energy_ev	-3.934
PM7_COSMO_Area_square_ang	434.6
PM7_COSMO_Volue_cubic_ang	507.86
PM7_Electron_Affinity_ev	3.934
PM7_Ionization_Energy_ev	11.727
PM7_Energy_Gap_ev	7.793
PM7_Global_Hardness_ev	3.8965
PM7_Global_Softness_ev	0.25664057487488773
PM7_Chemical_Potential_ev	-7.8305
PM7_Electronigativity_ev	7.8305
PM7_Back_Donation_Energy_ev	-0.974125
PM7_Electrophilicity_ev	7.868180450404209
OPENEYE_Name	2-[4-[(4-bromophenyl)sulfonylamino]phenyl]ethyl-[(2~{R})-2-hydroxy-2-(3-pyridyl)ethyl]ammonium
SMILES	c1cc(cnc1)C(C[NH2+]CCc2ccc(cc2)NS(=O)(=O)c3ccc(cc3)Br)O
Canonical_SMILES	Brc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)CC[NH2+]C[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/p+1/fC21H23BrN3O3S/h24H/q+1
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/p+1/t21-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/CRV:29.6/rA:52cCCCCCCCCCCCCCCCCCCCCCNNN+OOOSBrHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:-.8675,.4975,0;;6.9246,-2.0088,0;6.0549,-3.5101,0;7.7944,-2.5126,0;6.9247,-4.0139,0;11.0452,-2.3974,0;11.9105,-3.9012,0;11.9165,-1.8961,0;12.7818,-3.3999,0;-.8675,1.5027,0;.8675,1.5027,0;6.0593,-2.51,0;.8675,.4975,0;7.7989,-3.5178,0;11.0467,-3.3975,0;12.7892,-2.3948,0;5.194,-2.0088,0;4.3287,-1.5075,0;2.5981,-.505,0;1.7328,-.0038,0;0,2.0104,0;9.3132,-4.395,0;3.4634,-1.0063,0;10.6787,-4.763,0;9.6812,-3.0295,0;2.2341,.8615,0;10.1799,-3.8962,0;13.6559,-1.8961,0;-1.3001,.2469,0;0,-.5,0;6.9246,-1.5088,0;5.6212,-3.7588,0;8.2271,-2.262,0;6.9225,-4.5139,0;10.6122,-2.1474,0;11.9091,-4.4012,0;11.9157,-1.3961,0;13.2137,-3.6518,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.9434,-2.4414,0;5.4446,-1.5761,0;4.0781,-1.9402,0;4.5793,-1.0749,0;2.8487,-.0724,0;2.3475,-.9377,0;1.4822,-.4364,0;9.3124,-4.895,0;3.2128,-1.4389,0;2.7341,.8608,0;3.714,-.5736,0;
Duplicates	CHEMBL105968_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105968_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105968_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105968_p7.sdf