CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108502 (9101)

Formula C₁₁H₁₂IN₅O₅S₃

MW 517.33

InChIKey CBNHHPMBIUENPL-QZINJFTLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.44

logP 3.423

PSA 206.21

MR 98.1568

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.96216

PM7_Total_Energy_ev -4672.30158

PM7_Electronic_Energy_ev -34875.8492

PM7_Dipole_Debye 5.15112

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.029

PM7_LUMO_Energy_ev -2.154

PM7_COSMO_Area_square_ang 338.87

PM7_COSMO_Volue_cubic_ang 442.68

PM7_Electron_Affinity_ev 2.154

PM7_Ionization_Energy_ev 9.029

PM7_Energy_Gap_ev 6.875

PM7_Global_Hardness_ev 3.4375

PM7_Global_Softness_ev 0.2909090909090909

PM7_Chemical_Potential_ev -5.5915

PM7_Electronigativity_ev 5.5915

PM7_Back_Donation_Energy_ev -0.859375

PM7_Electrophilicity_ev 4.5476177818181815

OPENEYE_Name 3-[(4-iodophenyl)sulfonylamino]-~{N}-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide

SMILES c1cc(ccc1S(=O)(=O)NCCC(=O)Nc2nnc(s2)S(=O)(=O)N)I

Canonical_SMILES O=C(Nc1nnc(s1)S(=O)(=O)N)CCNS(=O)(=O)c1ccc(cc1)I

InChI 1/C11H12IN5O5S3/c12-7-1-3-8(4-2-7)25(21,22)14-6-5-9(18)15-10-16-17-11(23-10)24(13,19)20/h1-4,14H,5-6H2,(H2,13,19,20)(H,15,16,18)/f/h15H,13H2

InChI_3D 1S/C11H12IN5O5S3/c12-7-1-3-8(4-2-7)25(21,22)14-6-5-9(18)15-10-16-17-11(23-10)24(13,19)20/h1-4,14H,5-6H2,(H2,13,19,20)(H,15,16,18)

AuxInfo 1/1/N:3,4,1,2,10,11,6,5,9,7,8,25,14,16,15,12,13,17,20,21,18,19,22,24,23/E:(1,2)(3,4)(19,20)(21,22)/F:m/E:m/CRV:24.6,25.6/rA:37nCCCCCCCCCCCNNNNNOOOOOSSSIHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s9;s10;d7;d8s12;;s7s9;s11;d9;;;;;s7s8;s5s16d18d19;s8s14d20d21;s6;s1;s2;s3;s4;s10;s10;s11;s11;s14;s14;s15;s16;/rC:3.6896,4.8323,0;5.3862,4.4692,0;3.9,5.8153,0;5.5966,5.4522,0;4.4338,4.1643,0;4.8545,6.1302,0;;-1.6198,0,0;1.1608,1.2855,0;2.1123,1.5932,0;3.0637,1.9009,0;-.3118,-.9518,0;-1.3133,-.9518,0;-3.5222,.6173,0;.9515,.3077,0;4.0152,2.2086,0;.4186,1.9557,0;5.2024,2.9772,0;3.2467,3.3957,0;-2.8796,-.6426,0;-2.2624,1.2598,0;-.8125,.5908,0;4.2245,3.1864,0;-2.571,.3086,0;5.0638,7.108,0;3.2141,4.6778,0;5.7568,4.1336,0;3.5279,6.1493,0;6.0728,5.6046,0;1.9584,2.069,0;2.2661,1.1175,0;2.9099,2.3767,0;3.2176,1.4252,0;-3.8936,.2825,0;-3.6263,1.1063,0;1.3226,-.0274,0;4.3863,1.8735,0;

Duplicates CHEMBL108502

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108502.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108502.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108502.sdf

Formula	C₁₁H₁₂IN₅O₅S₃
MW	517.33
InChIKey	CBNHHPMBIUENPL-QZINJFTLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.44
logP	3.423
PSA	206.21
MR	98.1568
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.96216
PM7_Total_Energy_ev	-4672.30158
PM7_Electronic_Energy_ev	-34875.8492
PM7_Dipole_Debye	5.15112
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.029
PM7_LUMO_Energy_ev	-2.154
PM7_COSMO_Area_square_ang	338.87
PM7_COSMO_Volue_cubic_ang	442.68
PM7_Electron_Affinity_ev	2.154
PM7_Ionization_Energy_ev	9.029
PM7_Energy_Gap_ev	6.875
PM7_Global_Hardness_ev	3.4375
PM7_Global_Softness_ev	0.2909090909090909
PM7_Chemical_Potential_ev	-5.5915
PM7_Electronigativity_ev	5.5915
PM7_Back_Donation_Energy_ev	-0.859375
PM7_Electrophilicity_ev	4.5476177818181815
OPENEYE_Name	3-[(4-iodophenyl)sulfonylamino]-~{N}-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide
SMILES	c1cc(ccc1S(=O)(=O)NCCC(=O)Nc2nnc(s2)S(=O)(=O)N)I
Canonical_SMILES	O=C(Nc1nnc(s1)S(=O)(=O)N)CCNS(=O)(=O)c1ccc(cc1)I
InChI	1/C11H12IN5O5S3/c12-7-1-3-8(4-2-7)25(21,22)14-6-5-9(18)15-10-16-17-11(23-10)24(13,19)20/h1-4,14H,5-6H2,(H2,13,19,20)(H,15,16,18)/f/h15H,13H2
InChI_3D	1S/C11H12IN5O5S3/c12-7-1-3-8(4-2-7)25(21,22)14-6-5-9(18)15-10-16-17-11(23-10)24(13,19)20/h1-4,14H,5-6H2,(H2,13,19,20)(H,15,16,18)
AuxInfo	1/1/N:3,4,1,2,10,11,6,5,9,7,8,25,14,16,15,12,13,17,20,21,18,19,22,24,23/E:(1,2)(3,4)(19,20)(21,22)/F:m/E:m/CRV:24.6,25.6/rA:37nCCCCCCCCCCCNNNNNOOOOOSSSIHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s9;s10;d7;d8s12;;s7s9;s11;d9;;;;;s7s8;s5s16d18d19;s8s14d20d21;s6;s1;s2;s3;s4;s10;s10;s11;s11;s14;s14;s15;s16;/rC:3.6896,4.8323,0;5.3862,4.4692,0;3.9,5.8153,0;5.5966,5.4522,0;4.4338,4.1643,0;4.8545,6.1302,0;;-1.6198,0,0;1.1608,1.2855,0;2.1123,1.5932,0;3.0637,1.9009,0;-.3118,-.9518,0;-1.3133,-.9518,0;-3.5222,.6173,0;.9515,.3077,0;4.0152,2.2086,0;.4186,1.9557,0;5.2024,2.9772,0;3.2467,3.3957,0;-2.8796,-.6426,0;-2.2624,1.2598,0;-.8125,.5908,0;4.2245,3.1864,0;-2.571,.3086,0;5.0638,7.108,0;3.2141,4.6778,0;5.7568,4.1336,0;3.5279,6.1493,0;6.0728,5.6046,0;1.9584,2.069,0;2.2661,1.1175,0;2.9099,2.3767,0;3.2176,1.4252,0;-3.8936,.2825,0;-3.6263,1.1063,0;1.3226,-.0274,0;4.3863,1.8735,0;
Duplicates	CHEMBL108502
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108502.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108502.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108502.sdf