CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185913 (2527732)

Formula C₁₇H₁₂BrNO₄S

MW 406.25

InChIKey IOXYYSWDFMJDKY-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 38

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 3.4

logP 5.2551

PSA 91.85

MR 95.721

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.61723

PM7_Total_Energy_ev -4015.97206

PM7_Electronic_Energy_ev -29787.65706

PM7_Dipole_Debye 3.87006

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.334

PM7_LUMO_Energy_ev -1.639

PM7_COSMO_Area_square_ang 317.64

PM7_COSMO_Volue_cubic_ang 399.14

PM7_Electron_Affinity_ev 1.639

PM7_Ionization_Energy_ev 9.334

PM7_Energy_Gap_ev 7.695

PM7_Global_Hardness_ev 3.8475

PM7_Global_Softness_ev 0.2599090318388564

PM7_Chemical_Potential_ev -5.4865

PM7_Electronigativity_ev 5.4865

PM7_Back_Donation_Energy_ev -0.961875

PM7_Electrophilicity_ev 3.9118495451591944

OPENEYE_Name 3-[(4-bromo-1-naphthyl)sulfonylamino]benzoic acid

SMILES c1ccc2c(c1)c(ccc2Br)S(=O)(=O)Nc3cccc(c3)C(=O)O

Canonical_SMILES OC(=O)c1cccc(c1)NS(=O)(=O)c1ccc(c2c1cccc2)Br

InChI 1/C17H12BrNO4S/c18-15-8-9-16(14-7-2-1-6-13(14)15)24(22,23)19-12-5-3-4-11(10-12)17(20)21/h1-10,19H,(H,20,21)/f/h20H

InChI_3D 1S/C17H12BrNO4S/c18-15-8-9-16(14-7-2-1-6-13(14)15)24(22,23)19-12-5-3-4-11(10-12)17(20)21/h1-10,19H,(H,20,21)

AuxInfo 1/1/N:2,1,3,6,7,5,4,9,8,10,13,14,12,11,16,15,17,24,18,19,22,20,21,23/E:(20,21)(22,23)/F:2,1,3,6,7,5,4,9,8,10,13,14,12,11,16,15,17,24,18,22,19,20,21,23/E:(22,23)/CRV:24.6/rA:36nCCCCCCCCCCCCCCCCCNOOOOSBrHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;s8;;d4;d5s11;s6d10;d7s10;d8s11;d9s12;s13;s14;d17;;;s17;s15s18d20d21;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s22;/rC:;0,1.0057,0;-.6561,-4.1287,0;.8679,-.4978,0;.8679,1.5135,0;-.6533,-5.1287,0;.2145,-3.6262,0;3.4748,.0022,0;3.4735,1.0079,0;1.0818,-5.1288,0;1.7371,0,0;1.7358,1.0057,0;.2112,-5.6313,0;1.0878,-4.1237,0;2.6038,-.4989,0;2.6012,1.5124,0;.2096,-6.6313,0;2.6035,-3.2489,0;-.6572,-7.13,0;3.6036,-2.249,0;1.6036,-2.2488,0;1.0749,-7.1327,0;2.6036,-2.2489,0;2.5985,2.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;-1.0895,-3.8793,0;.8677,-.9978,0;.8679,2.0135,0;-1.0864,-5.3787,0;.213,-3.1262,0;3.9078,-.2478,0;3.9064,1.258,0;1.514,-5.3802,0;3.0365,-3.499,0;1.0741,-7.6327,0;

Duplicates CHEMBL5185913

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185913.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185913.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185913.sdf

Formula	C₁₇H₁₂BrNO₄S
MW	406.25
InChIKey	IOXYYSWDFMJDKY-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	38
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	3.4
logP	5.2551
PSA	91.85
MR	95.721
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.61723
PM7_Total_Energy_ev	-4015.97206
PM7_Electronic_Energy_ev	-29787.65706
PM7_Dipole_Debye	3.87006
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.334
PM7_LUMO_Energy_ev	-1.639
PM7_COSMO_Area_square_ang	317.64
PM7_COSMO_Volue_cubic_ang	399.14
PM7_Electron_Affinity_ev	1.639
PM7_Ionization_Energy_ev	9.334
PM7_Energy_Gap_ev	7.695
PM7_Global_Hardness_ev	3.8475
PM7_Global_Softness_ev	0.2599090318388564
PM7_Chemical_Potential_ev	-5.4865
PM7_Electronigativity_ev	5.4865
PM7_Back_Donation_Energy_ev	-0.961875
PM7_Electrophilicity_ev	3.9118495451591944
OPENEYE_Name	3-[(4-bromo-1-naphthyl)sulfonylamino]benzoic acid
SMILES	c1ccc2c(c1)c(ccc2Br)S(=O)(=O)Nc3cccc(c3)C(=O)O
Canonical_SMILES	OC(=O)c1cccc(c1)NS(=O)(=O)c1ccc(c2c1cccc2)Br
InChI	1/C17H12BrNO4S/c18-15-8-9-16(14-7-2-1-6-13(14)15)24(22,23)19-12-5-3-4-11(10-12)17(20)21/h1-10,19H,(H,20,21)/f/h20H
InChI_3D	1S/C17H12BrNO4S/c18-15-8-9-16(14-7-2-1-6-13(14)15)24(22,23)19-12-5-3-4-11(10-12)17(20)21/h1-10,19H,(H,20,21)
AuxInfo	1/1/N:2,1,3,6,7,5,4,9,8,10,13,14,12,11,16,15,17,24,18,19,22,20,21,23/E:(20,21)(22,23)/F:2,1,3,6,7,5,4,9,8,10,13,14,12,11,16,15,17,24,18,22,19,20,21,23/E:(22,23)/CRV:24.6/rA:36nCCCCCCCCCCCCCCCCCNOOOOSBrHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;s8;;d4;d5s11;s6d10;d7s10;d8s11;d9s12;s13;s14;d17;;;s17;s15s18d20d21;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s22;/rC:;0,1.0057,0;-.6561,-4.1287,0;.8679,-.4978,0;.8679,1.5135,0;-.6533,-5.1287,0;.2145,-3.6262,0;3.4748,.0022,0;3.4735,1.0079,0;1.0818,-5.1288,0;1.7371,0,0;1.7358,1.0057,0;.2112,-5.6313,0;1.0878,-4.1237,0;2.6038,-.4989,0;2.6012,1.5124,0;.2096,-6.6313,0;2.6035,-3.2489,0;-.6572,-7.13,0;3.6036,-2.249,0;1.6036,-2.2488,0;1.0749,-7.1327,0;2.6036,-2.2489,0;2.5985,2.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;-1.0895,-3.8793,0;.8677,-.9978,0;.8679,2.0135,0;-1.0864,-5.3787,0;.213,-3.1262,0;3.9078,-.2478,0;3.9064,1.258,0;1.514,-5.3802,0;3.0365,-3.499,0;1.0741,-7.6327,0;
Duplicates	CHEMBL5185913
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185913.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185913.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185913.sdf