CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185865_p7 (2527675)

Formula C₂₁H₃₀BrN₂O₂S

MW 454.44

InChIKey KTQBNRNCDBUUND-BFXSBTAWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 58

Rotat_Bonds 11

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.59

logP 5.1399

PSA 71.16

MR 117.358

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.75821

PM7_Total_Energy_ev -4340.40379

PM7_Electronic_Energy_ev -38437.63257

PM7_Dipole_Debye 12.32789

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.063

PM7_LUMO_Energy_ev -4.233

PM7_COSMO_Area_square_ang 410.36

PM7_COSMO_Volue_cubic_ang 522.29

PM7_Electron_Affinity_ev 4.233

PM7_Ionization_Energy_ev 12.063

PM7_Energy_Gap_ev 7.83

PM7_Global_Hardness_ev 3.915

PM7_Global_Softness_ev 0.2554278416347382

PM7_Chemical_Potential_ev -8.148

PM7_Electronigativity_ev 8.148

PM7_Back_Donation_Energy_ev -0.97875

PM7_Electrophilicity_ev 8.478914942528736

OPENEYE_Name (4-bromophenyl)methyl-[6-[(2,5-dimethylphenyl)sulfonylamino]hexyl]ammonium

SMILES c1cc(c(cc1C)S(=O)(=O)NCCCCCC[NH2+]Cc2ccc(cc2)Br)C

Canonical_SMILES Brc1ccc(cc1)C[NH2+]CCCCCCNS(=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/p+1/fC21H30BrN2O2S/h23H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/CRV:27.6/rA:57nCCCCCCCCCCCCCCCCCCCCCN+NOOSBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:;-.8675,.4975,0;7.7913,9.5104,0;8.6588,8.0079,0;8.6619,10.013,0;9.5294,8.5105,0;.8675,1.5027,0;7.7942,8.5104,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;9.5353,9.5156,0;1.7328,-.0038,0;-2.3856,2.3732,0;6.9282,8.0104,0;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;10.4013,10.0156,0;0,-.5,0;-1.3001,.2469,0;7.358,9.7598,0;8.6581,7.5079,0;8.6604,10.513,0;9.9616,8.2592,0;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;7.1782,7.5774,0;6.6782,8.4434,0;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;6.3122,7.0774,0;-.433,4.2604,0;5.8122,7.9434,0;

Duplicates CHEMBL5185865_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185865_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185865_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185865_p7.sdf

Formula	C₂₁H₃₀BrN₂O₂S
MW	454.44
InChIKey	KTQBNRNCDBUUND-BFXSBTAWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	58
Rotat_Bonds	11
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.59
logP	5.1399
PSA	71.16
MR	117.358
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.75821
PM7_Total_Energy_ev	-4340.40379
PM7_Electronic_Energy_ev	-38437.63257
PM7_Dipole_Debye	12.32789
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.063
PM7_LUMO_Energy_ev	-4.233
PM7_COSMO_Area_square_ang	410.36
PM7_COSMO_Volue_cubic_ang	522.29
PM7_Electron_Affinity_ev	4.233
PM7_Ionization_Energy_ev	12.063
PM7_Energy_Gap_ev	7.83
PM7_Global_Hardness_ev	3.915
PM7_Global_Softness_ev	0.2554278416347382
PM7_Chemical_Potential_ev	-8.148
PM7_Electronigativity_ev	8.148
PM7_Back_Donation_Energy_ev	-0.97875
PM7_Electrophilicity_ev	8.478914942528736
OPENEYE_Name	(4-bromophenyl)methyl-[6-[(2,5-dimethylphenyl)sulfonylamino]hexyl]ammonium
SMILES	c1cc(c(cc1C)S(=O)(=O)NCCCCCC[NH2+]Cc2ccc(cc2)Br)C
Canonical_SMILES	Brc1ccc(cc1)C[NH2+]CCCCCCNS(=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/p+1/fC21H30BrN2O2S/h23H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/CRV:27.6/rA:57nCCCCCCCCCCCCCCCCCCCCCN+NOOSBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:;-.8675,.4975,0;7.7913,9.5104,0;8.6588,8.0079,0;8.6619,10.013,0;9.5294,8.5105,0;.8675,1.5027,0;7.7942,8.5104,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;9.5353,9.5156,0;1.7328,-.0038,0;-2.3856,2.3732,0;6.9282,8.0104,0;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;10.4013,10.0156,0;0,-.5,0;-1.3001,.2469,0;7.358,9.7598,0;8.6581,7.5079,0;8.6604,10.513,0;9.9616,8.2592,0;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;7.1782,7.5774,0;6.6782,8.4434,0;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;6.3122,7.0774,0;-.433,4.2604,0;5.8122,7.9434,0;
Duplicates	CHEMBL5185865_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185865_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185865_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185865_p7.sdf