CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100134_p7 (142)

Formula C₂₃H₂₉BrN₃O₅S

MW 539.46

InChIKey AWDZLFOJMUGNPS-KNKNHLFTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 33

Number_Rings 2

Number_Bonds 63

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.55

logP 3.4802

PSA 108.76

MR 132.498

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.8268

PM7_Total_Energy_ev -5641.68394

PM7_Electronic_Energy_ev -56153.68569

PM7_Dipole_Debye 13.74816

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.879

PM7_LUMO_Energy_ev -3.487

PM7_COSMO_Area_square_ang 425.52

PM7_COSMO_Volue_cubic_ang 586.28

PM7_Electron_Affinity_ev 3.487

PM7_Ionization_Energy_ev 11.879

PM7_Energy_Gap_ev 8.392

PM7_Global_Hardness_ev 4.196

PM7_Global_Softness_ev 0.23832221163012393

PM7_Chemical_Potential_ev -7.683

PM7_Electronigativity_ev 7.683

PM7_Back_Donation_Energy_ev -1.049

PM7_Electrophilicity_ev 7.033900023832222

OPENEYE_Name 4-[4-bromo-2-(hydroxycarbamoyl)-~{N}-(4-methoxyphenyl)sulfonyl-6-methyl-anilino]but-2-ynyl-diethyl-ammonium

SMILES C(#CC[NH+](CC)CC)CN(c1c(cc(cc1C)Br)C(=O)NO)S(=O)(=O)c2ccc(cc2)OC

Canonical_SMILES CC[NH+](CC#CCN(S(=O)(=O)c1ccc(cc1)OC)c1c(C)cc(cc1C(=O)NO)Br)CC

InChI 1/C23H28BrN3O5S/c1-5-26(6-2)13-7-8-14-27(33(30,31)20-11-9-19(32-4)10-12-20)22-17(3)15-18(24)16-21(22)23(28)25-29/h9-12,15-16,29H,5-6,13-14H2,1-4H3,(H,25,28)/p+1/fC23H29BrN3O5S/h25-26H/q+1

InChI_3D 1S/C23H28BrN3O5S/c1-5-26(6-2)13-7-8-14-27(33(30,31)20-11-9-19(32-4)10-12-20)22-17(3)15-18(24)16-21(22)23(28)25-29/h9-12,15-16,29H,5-6,13-14H2,1-4H3,(H,25,28)/p+1

AuxInfo 1/1/N:17,18,16,19,22,23,2,1,3,4,5,6,21,20,8,7,10,14,12,13,9,11,15,33,24,26,25,27,30,28,29,31,32/E:(1,2)(5,6)(9,10)(11,12)(30,31)/F:m/E:m/CRV:33.6/rA:62cCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOSBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;;;d7;s8;s9d10;s3d4;s5d6;s7d8;s9;s10;;;;s1;s2;s17;s18;s15;s11s20;s21s22s23;d15;;;s24;s12s19;s13s25d28d29;s14;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s30;s26;/rC:1.7321,5.0104,0;2.5981,5.5104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.3832,6.388,0;-3.2507,4.8855,0;-1.5126,5.8854,0;-2.3801,4.3829,0;-1.5155,4.8854,0;;0,2.0104,0;-3.2566,5.8906,0;-.6459,6.3842,0;-2.3787,3.3829,0;3.3301,8.2425,0;5.3301,4.7783,0;.866,-1.5,0;.866,4.5104,0;3.4641,6.0104,0;3.8301,7.3764,0;4.8301,5.6444,0;-.6444,7.3842,0;0,4.0104,0;4.3301,6.5104,0;.2194,5.8829,0;-1,3.0104,0;1,3.0104,0;.2223,7.8829,0;0,-1,0;0,3.0104,0;-4.1226,6.3906,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.3817,6.888,0;-3.6829,4.6342,0;-2.8787,3.3821,0;-1.8787,3.3836,0;-2.378,2.8829,0;2.8971,7.9925,0;3.7631,8.4925,0;3.0801,8.6755,0;5.7631,5.0283,0;4.8971,4.5283,0;5.5801,4.3453,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;.616,4.9434,0;1.116,4.0774,0;3.2141,6.4434,0;3.7141,5.5774,0;4.2631,7.6264,0;3.3971,7.1264,0;4.3971,5.3944,0;5.2631,5.8944,0;-1.0771,7.6348,0;.223,8.3829,0;4.7631,6.7604,0;

Duplicates CHEMBL100134_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100134_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100134_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100134_p7.sdf

Formula	C₂₃H₂₉BrN₃O₅S
MW	539.46
InChIKey	AWDZLFOJMUGNPS-KNKNHLFTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	33
Number_Rings	2
Number_Bonds	63
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.55
logP	3.4802
PSA	108.76
MR	132.498
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.8268
PM7_Total_Energy_ev	-5641.68394
PM7_Electronic_Energy_ev	-56153.68569
PM7_Dipole_Debye	13.74816
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.879
PM7_LUMO_Energy_ev	-3.487
PM7_COSMO_Area_square_ang	425.52
PM7_COSMO_Volue_cubic_ang	586.28
PM7_Electron_Affinity_ev	3.487
PM7_Ionization_Energy_ev	11.879
PM7_Energy_Gap_ev	8.392
PM7_Global_Hardness_ev	4.196
PM7_Global_Softness_ev	0.23832221163012393
PM7_Chemical_Potential_ev	-7.683
PM7_Electronigativity_ev	7.683
PM7_Back_Donation_Energy_ev	-1.049
PM7_Electrophilicity_ev	7.033900023832222
OPENEYE_Name	4-[4-bromo-2-(hydroxycarbamoyl)-~{N}-(4-methoxyphenyl)sulfonyl-6-methyl-anilino]but-2-ynyl-diethyl-ammonium
SMILES	C(#CC[NH+](CC)CC)CN(c1c(cc(cc1C)Br)C(=O)NO)S(=O)(=O)c2ccc(cc2)OC
Canonical_SMILES	CC[NH+](CC#CCN(S(=O)(=O)c1ccc(cc1)OC)c1c(C)cc(cc1C(=O)NO)Br)CC
InChI	1/C23H28BrN3O5S/c1-5-26(6-2)13-7-8-14-27(33(30,31)20-11-9-19(32-4)10-12-20)22-17(3)15-18(24)16-21(22)23(28)25-29/h9-12,15-16,29H,5-6,13-14H2,1-4H3,(H,25,28)/p+1/fC23H29BrN3O5S/h25-26H/q+1
InChI_3D	1S/C23H28BrN3O5S/c1-5-26(6-2)13-7-8-14-27(33(30,31)20-11-9-19(32-4)10-12-20)22-17(3)15-18(24)16-21(22)23(28)25-29/h9-12,15-16,29H,5-6,13-14H2,1-4H3,(H,25,28)/p+1
AuxInfo	1/1/N:17,18,16,19,22,23,2,1,3,4,5,6,21,20,8,7,10,14,12,13,9,11,15,33,24,26,25,27,30,28,29,31,32/E:(1,2)(5,6)(9,10)(11,12)(30,31)/F:m/E:m/CRV:33.6/rA:62cCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOSBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;;;d7;s8;s9d10;s3d4;s5d6;s7d8;s9;s10;;;;s1;s2;s17;s18;s15;s11s20;s21s22s23;d15;;;s24;s12s19;s13s25d28d29;s14;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s30;s26;/rC:1.7321,5.0104,0;2.5981,5.5104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.3832,6.388,0;-3.2507,4.8855,0;-1.5126,5.8854,0;-2.3801,4.3829,0;-1.5155,4.8854,0;;0,2.0104,0;-3.2566,5.8906,0;-.6459,6.3842,0;-2.3787,3.3829,0;3.3301,8.2425,0;5.3301,4.7783,0;.866,-1.5,0;.866,4.5104,0;3.4641,6.0104,0;3.8301,7.3764,0;4.8301,5.6444,0;-.6444,7.3842,0;0,4.0104,0;4.3301,6.5104,0;.2194,5.8829,0;-1,3.0104,0;1,3.0104,0;.2223,7.8829,0;0,-1,0;0,3.0104,0;-4.1226,6.3906,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.3817,6.888,0;-3.6829,4.6342,0;-2.8787,3.3821,0;-1.8787,3.3836,0;-2.378,2.8829,0;2.8971,7.9925,0;3.7631,8.4925,0;3.0801,8.6755,0;5.7631,5.0283,0;4.8971,4.5283,0;5.5801,4.3453,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;.616,4.9434,0;1.116,4.0774,0;3.2141,6.4434,0;3.7141,5.5774,0;4.2631,7.6264,0;3.3971,7.1264,0;4.3971,5.3944,0;5.2631,5.8944,0;-1.0771,7.6348,0;.223,8.3829,0;4.7631,6.7604,0;
Duplicates	CHEMBL100134_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100134_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100134_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100134_p7.sdf