CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100207 (228)

Formula C₁₄H₁₂BrNO₄S

MW 370.22

InChIKey LRSHTCZOIAVACU-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 5

Unbranched_Chain 1

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 2.58

logP 3.9643

PSA 91.85

MR 83.4732

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.45709

PM7_Total_Energy_ev -3648.14819

PM7_Electronic_Energy_ev -23757.27626

PM7_Dipole_Debye 5.30909

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.263

PM7_LUMO_Energy_ev -1.272

PM7_COSMO_Area_square_ang 321.27

PM7_COSMO_Volue_cubic_ang 349.96

PM7_Electron_Affinity_ev 1.272

PM7_Ionization_Energy_ev 9.263

PM7_Energy_Gap_ev 7.991

PM7_Global_Hardness_ev 3.9955

PM7_Global_Softness_ev 0.25028156676260793

PM7_Chemical_Potential_ev -5.2675

PM7_Electronigativity_ev 5.2675

PM7_Back_Donation_Energy_ev -0.998875

PM7_Electrophilicity_ev 3.4722257852584155

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

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

Canonical_SMILES Brc1ccc(cc1)NC(=O)c1cc(ccc1O)S(=O)(=O)C

InChI 1/C14H12BrNO4S/c1-21(19,20)11-6-7-13(17)12(8-11)14(18)16-10-4-2-9(15)3-5-10/h2-8,17H,1H3,(H,16,18)/f/h16H

InChI_3D 1S/C14H12BrNO4S/c1-21(19,20)11-6-7-13(17)12(8-11)14(18)16-10-4-2-9(15)3-5-10/h2-8,17H,1H3,(H,16,18)

AuxInfo 1/1/N:14,5,6,1,2,4,3,7,12,9,11,8,10,13,21,15,19,16,17,18,20/E:(2,3)(4,5)(19,20)/F:m/E:m/CRV:21.6/rA:33nCCCCCCCCCCCCCCNOOOOSBrHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s3d8;s4d7;s5d6;s8;;s9s13;d13;;;s10;s11s14d17d18;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s19;/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;-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;-1.4882,-5.4442,0;-1.9895,-4.5789,0;-2.1715,-5.2621,0;-.433,-1.25,0;2.5959,-2,0;

Duplicates CHEMBL100207

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100207.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100207.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100207.sdf

Formula	C₁₄H₁₂BrNO₄S
MW	370.22
InChIKey	LRSHTCZOIAVACU-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	5
Unbranched_Chain	1
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	2.58
logP	3.9643
PSA	91.85
MR	83.4732
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.45709
PM7_Total_Energy_ev	-3648.14819
PM7_Electronic_Energy_ev	-23757.27626
PM7_Dipole_Debye	5.30909
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.263
PM7_LUMO_Energy_ev	-1.272
PM7_COSMO_Area_square_ang	321.27
PM7_COSMO_Volue_cubic_ang	349.96
PM7_Electron_Affinity_ev	1.272
PM7_Ionization_Energy_ev	9.263
PM7_Energy_Gap_ev	7.991
PM7_Global_Hardness_ev	3.9955
PM7_Global_Softness_ev	0.25028156676260793
PM7_Chemical_Potential_ev	-5.2675
PM7_Electronigativity_ev	5.2675
PM7_Back_Donation_Energy_ev	-0.998875
PM7_Electrophilicity_ev	3.4722257852584155
OPENEYE_Name	~{N}-(4-bromophenyl)-2-hydroxy-5-methylsulfonyl-benzamide
SMILES	c1cc(ccc1NC(=O)c2cc(ccc2O)S(=O)(=O)C)Br
Canonical_SMILES	Brc1ccc(cc1)NC(=O)c1cc(ccc1O)S(=O)(=O)C
InChI	1/C14H12BrNO4S/c1-21(19,20)11-6-7-13(17)12(8-11)14(18)16-10-4-2-9(15)3-5-10/h2-8,17H,1H3,(H,16,18)/f/h16H
InChI_3D	1S/C14H12BrNO4S/c1-21(19,20)11-6-7-13(17)12(8-11)14(18)16-10-4-2-9(15)3-5-10/h2-8,17H,1H3,(H,16,18)
AuxInfo	1/1/N:14,5,6,1,2,4,3,7,12,9,11,8,10,13,21,15,19,16,17,18,20/E:(2,3)(4,5)(19,20)/F:m/E:m/CRV:21.6/rA:33nCCCCCCCCCCCCCCNOOOOSBrHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s3d8;s4d7;s5d6;s8;;s9s13;d13;;;s10;s11s14d17d18;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s19;/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;-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;-1.4882,-5.4442,0;-1.9895,-4.5789,0;-2.1715,-5.2621,0;-.433,-1.25,0;2.5959,-2,0;
Duplicates	CHEMBL100207
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100207.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100207.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100207.sdf