CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101359 (1437)

Formula C₁₇H₁₈BrNO₄S

MW 412.3

InChIKey LCUACQPMBPZKPN-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.97

logP 5.1346

PSA 91.85

MR 97.8942

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.37187

PM7_Total_Energy_ev -4097.96612

PM7_Electronic_Energy_ev -29299.74706

PM7_Dipole_Debye 5.49814

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.25

PM7_LUMO_Energy_ev -1.245

PM7_COSMO_Area_square_ang 378.78

PM7_COSMO_Volue_cubic_ang 409.25

PM7_Electron_Affinity_ev 1.245

PM7_Ionization_Energy_ev 9.25

PM7_Energy_Gap_ev 8.005

PM7_Global_Hardness_ev 4.0025

PM7_Global_Softness_ev 0.24984384759525297

PM7_Chemical_Potential_ev -5.2475

PM7_Electronigativity_ev 5.2475

PM7_Back_Donation_Energy_ev -1.000625

PM7_Electrophilicity_ev 3.439882104934416

OPENEYE_Name ~{N}-(4-bromophenyl)-5-butylsulfonyl-2-hydroxy-benzamide

SMILES c1cc(ccc1NC(=O)c2cc(ccc2O)S(=O)(=O)CCCC)Br

Canonical_SMILES CCCCS(=O)(=O)c1ccc(c(c1)C(=O)Nc1ccc(cc1)Br)O

InChI 1/C17H18BrNO4S/c1-2-3-10-24(22,23)14-8-9-16(20)15(11-14)17(21)19-13-6-4-12(18)5-7-13/h4-9,11,20H,2-3,10H2,1H3,(H,19,21)/f/h19H

InChI_3D 1S/C17H18BrNO4S/c1-2-3-10-24(22,23)14-8-9-16(20)15(11-14)17(21)19-13-6-4-12(18)5-7-13/h4-9,11,20H,2-3,10H2,1H3,(H,19,21)

AuxInfo 1/1/N:14,15,16,5,6,1,2,4,3,17,7,12,9,11,8,10,13,24,18,22,19,20,21,23/E:(4,5)(6,7)(22,23)/F:m/E:m/CRV:24.6/rA:42nCCCCCCCCCCCCCCCCCNOOOOSBrHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s3d8;s4d7;s5d6;s8;;s14;s15;s16;s9s13;d13;;;s10;s11s17d20d21;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s22;/rC:-.8675,.4975,0;.8675,.4975,0;1.7357,-4.0013,0;.8659,-4.5052,0;-.8675,1.5027,0;.8675,1.5027,0;-.0038,-3.0039,0;.866,-2.5,0;;1.7314,-3.0013,0;-.0082,-4.009,0;0,2.0104,0;.866,-1.5,0;-4.3347,-6.5153,0;-3.4694,-6.014,0;-2.6041,-5.5128,0;-1.7388,-5.0115,0;0,-1,0;1.7321,-1,0;-.3723,-5.3756,0;-1.3748,-3.645,0;2.5967,-2.5,0;-.8735,-4.5103,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;2.1694,-4.25,0;.8681,-5.0052,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4364,-2.7532,0;-4.0841,-6.9479,0;-4.5854,-6.0826,0;-4.7674,-6.7659,0;-3.7201,-5.5814,0;-3.2188,-6.4467,0;-2.8548,-5.0801,0;-2.3535,-5.9454,0;-1.9895,-4.5789,0;-1.4882,-5.4442,0;-.433,-1.25,0;2.5959,-2,0;

Duplicates CHEMBL101359

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101359.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101359.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101359.sdf

Formula	C₁₇H₁₈BrNO₄S
MW	412.3
InChIKey	LCUACQPMBPZKPN-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.97
logP	5.1346
PSA	91.85
MR	97.8942
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.37187
PM7_Total_Energy_ev	-4097.96612
PM7_Electronic_Energy_ev	-29299.74706
PM7_Dipole_Debye	5.49814
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.25
PM7_LUMO_Energy_ev	-1.245
PM7_COSMO_Area_square_ang	378.78
PM7_COSMO_Volue_cubic_ang	409.25
PM7_Electron_Affinity_ev	1.245
PM7_Ionization_Energy_ev	9.25
PM7_Energy_Gap_ev	8.005
PM7_Global_Hardness_ev	4.0025
PM7_Global_Softness_ev	0.24984384759525297
PM7_Chemical_Potential_ev	-5.2475
PM7_Electronigativity_ev	5.2475
PM7_Back_Donation_Energy_ev	-1.000625
PM7_Electrophilicity_ev	3.439882104934416
OPENEYE_Name	~{N}-(4-bromophenyl)-5-butylsulfonyl-2-hydroxy-benzamide
SMILES	c1cc(ccc1NC(=O)c2cc(ccc2O)S(=O)(=O)CCCC)Br
Canonical_SMILES	CCCCS(=O)(=O)c1ccc(c(c1)C(=O)Nc1ccc(cc1)Br)O
InChI	1/C17H18BrNO4S/c1-2-3-10-24(22,23)14-8-9-16(20)15(11-14)17(21)19-13-6-4-12(18)5-7-13/h4-9,11,20H,2-3,10H2,1H3,(H,19,21)/f/h19H
InChI_3D	1S/C17H18BrNO4S/c1-2-3-10-24(22,23)14-8-9-16(20)15(11-14)17(21)19-13-6-4-12(18)5-7-13/h4-9,11,20H,2-3,10H2,1H3,(H,19,21)
AuxInfo	1/1/N:14,15,16,5,6,1,2,4,3,17,7,12,9,11,8,10,13,24,18,22,19,20,21,23/E:(4,5)(6,7)(22,23)/F:m/E:m/CRV:24.6/rA:42nCCCCCCCCCCCCCCCCCNOOOOSBrHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s3d8;s4d7;s5d6;s8;;s14;s15;s16;s9s13;d13;;;s10;s11s17d20d21;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s22;/rC:-.8675,.4975,0;.8675,.4975,0;1.7357,-4.0013,0;.8659,-4.5052,0;-.8675,1.5027,0;.8675,1.5027,0;-.0038,-3.0039,0;.866,-2.5,0;;1.7314,-3.0013,0;-.0082,-4.009,0;0,2.0104,0;.866,-1.5,0;-4.3347,-6.5153,0;-3.4694,-6.014,0;-2.6041,-5.5128,0;-1.7388,-5.0115,0;0,-1,0;1.7321,-1,0;-.3723,-5.3756,0;-1.3748,-3.645,0;2.5967,-2.5,0;-.8735,-4.5103,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;2.1694,-4.25,0;.8681,-5.0052,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4364,-2.7532,0;-4.0841,-6.9479,0;-4.5854,-6.0826,0;-4.7674,-6.7659,0;-3.7201,-5.5814,0;-3.2188,-6.4467,0;-2.8548,-5.0801,0;-2.3535,-5.9454,0;-1.9895,-4.5789,0;-1.4882,-5.4442,0;-.433,-1.25,0;2.5959,-2,0;
Duplicates	CHEMBL101359
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101359.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101359.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101359.sdf