CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100266_p7 (290)

Formula C₁₃H₁₈N₅O₆S₃

MW 436.5

InChIKey IIOQCHDSPPQIPA-NMFFLEFONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 11

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 0.54

logP 1.2225

PSA 207.85

MR 97.8713

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.66427

PM7_Total_Energy_ev -5063.87757

PM7_Electronic_Energy_ev -38885.84182

PM7_Dipole_Debye 23.86288

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.24

PM7_LUMO_Energy_ev -4.379

PM7_COSMO_Area_square_ang 397.58

PM7_COSMO_Volue_cubic_ang 462.2

PM7_Electron_Affinity_ev 4.379

PM7_Ionization_Energy_ev 12.24

PM7_Energy_Gap_ev 7.861

PM7_Global_Hardness_ev 3.9305

PM7_Global_Softness_ev 0.25442055718102025

PM7_Chemical_Potential_ev -8.3095

PM7_Electronigativity_ev 8.3095

PM7_Back_Donation_Energy_ev -0.982625

PM7_Electrophilicity_ev 8.783588633761608

OPENEYE_Name dimethyl-[2-[3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]benzoyl]oxyethyl]ammonium

SMILES c1cc(cc(c1)S(=O)(=O)Nc2nnc(s2)S(=O)(=O)N)C(=O)OCC[NH+](C)C

Canonical_SMILES C[NH+](CCOC(=O)c1cccc(c1)S(=O)(=O)Nc1nnc(s1)S(=O)(=O)N)C

InChI 1/C13H17N5O6S3/c1-18(2)6-7-24-11(19)9-4-3-5-10(8-9)27(22,23)17-12-15-16-13(25-12)26(14,20)21/h3-5,8H,6-7H2,1-2H3,(H,15,17)(H2,14,20,21)/p+1/fC13H18N5O6S3/h17-18H,14H2/q+1

InChI_3D 1S/C13H17N5O6S3/c1-18(2)6-7-24-11(19)9-4-3-5-10(8-9)27(22,23)17-12-15-16-13(25-12)26(14,20)21/h3-5,8H,6-7H2,1-2H3,(H,15,17)(H2,14,20,21)/p+1

AuxInfo 1/1/N:10,11,1,2,3,12,13,4,5,6,9,7,8,16,14,15,17,18,19,22,23,20,21,24,25,27,26/E:(1,2)(20,21)(22,23)/F:m/E:m/CRV:26.6,27.6/rA:45nCCCCCCCCCCCCCNNNNN+OOOOOOSSSHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s5;;;;s12;d7;d8s14;;s7;s10s11s12;d9;;;;;s9s13;s7s8;s6s17d20d21;s8s16d22d23;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s16;s16;s17;s18;/rC:2.535,3.5612,0;1.7908,4.2293,0;2.3246,2.5783,0;.628,2.9414,0;.8384,3.9243,0;1.3701,2.2634,0;;-1.6198,0,0;.0972,4.5956,0;-1.2446,8.3281,0;-2.6571,8.2581,0;-1.1746,6.9156,0;-.4334,6.2444,0;-.3118,-.9518,0;-1.3133,-.9518,0;-3.5222,.6173,0;.9515,.3077,0;-1.9158,7.5869,0;-.8548,4.2893,0;2.1386,1.0763,0;.1829,1.4948,0;-2.8796,-.6426,0;-2.2624,1.2598,0;.3079,5.5731,0;-.8125,.5908,0;1.1608,1.2855,0;-2.571,.3086,0;3.0105,3.7158,0;1.8954,4.7182,0;2.6967,2.2443,0;.1518,2.789,0;-.874,7.9925,0;-1.6152,8.6637,0;-.909,8.6987,0;-2.3215,8.6288,0;-2.9927,7.8875,0;-3.0277,8.5938,0;-.839,7.2863,0;-1.5102,6.545,0;-.769,5.8738,0;-.0978,6.615,0;-3.8936,.2825,0;-3.6263,1.1063,0;1.3226,-.0274,0;-2.2515,7.2163,0;

Duplicates CHEMBL100266_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100266_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100266_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100266_p7.sdf

Formula	C₁₃H₁₈N₅O₆S₃
MW	436.5
InChIKey	IIOQCHDSPPQIPA-NMFFLEFONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	11
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	0.54
logP	1.2225
PSA	207.85
MR	97.8713
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.66427
PM7_Total_Energy_ev	-5063.87757
PM7_Electronic_Energy_ev	-38885.84182
PM7_Dipole_Debye	23.86288
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.24
PM7_LUMO_Energy_ev	-4.379
PM7_COSMO_Area_square_ang	397.58
PM7_COSMO_Volue_cubic_ang	462.2
PM7_Electron_Affinity_ev	4.379
PM7_Ionization_Energy_ev	12.24
PM7_Energy_Gap_ev	7.861
PM7_Global_Hardness_ev	3.9305
PM7_Global_Softness_ev	0.25442055718102025
PM7_Chemical_Potential_ev	-8.3095
PM7_Electronigativity_ev	8.3095
PM7_Back_Donation_Energy_ev	-0.982625
PM7_Electrophilicity_ev	8.783588633761608
OPENEYE_Name	dimethyl-[2-[3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]benzoyl]oxyethyl]ammonium
SMILES	c1cc(cc(c1)S(=O)(=O)Nc2nnc(s2)S(=O)(=O)N)C(=O)OCC[NH+](C)C
Canonical_SMILES	C[NH+](CCOC(=O)c1cccc(c1)S(=O)(=O)Nc1nnc(s1)S(=O)(=O)N)C
InChI	1/C13H17N5O6S3/c1-18(2)6-7-24-11(19)9-4-3-5-10(8-9)27(22,23)17-12-15-16-13(25-12)26(14,20)21/h3-5,8H,6-7H2,1-2H3,(H,15,17)(H2,14,20,21)/p+1/fC13H18N5O6S3/h17-18H,14H2/q+1
InChI_3D	1S/C13H17N5O6S3/c1-18(2)6-7-24-11(19)9-4-3-5-10(8-9)27(22,23)17-12-15-16-13(25-12)26(14,20)21/h3-5,8H,6-7H2,1-2H3,(H,15,17)(H2,14,20,21)/p+1
AuxInfo	1/1/N:10,11,1,2,3,12,13,4,5,6,9,7,8,16,14,15,17,18,19,22,23,20,21,24,25,27,26/E:(1,2)(20,21)(22,23)/F:m/E:m/CRV:26.6,27.6/rA:45nCCCCCCCCCCCCCNNNNN+OOOOOOSSSHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s5;;;;s12;d7;d8s14;;s7;s10s11s12;d9;;;;;s9s13;s7s8;s6s17d20d21;s8s16d22d23;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s16;s16;s17;s18;/rC:2.535,3.5612,0;1.7908,4.2293,0;2.3246,2.5783,0;.628,2.9414,0;.8384,3.9243,0;1.3701,2.2634,0;;-1.6198,0,0;.0972,4.5956,0;-1.2446,8.3281,0;-2.6571,8.2581,0;-1.1746,6.9156,0;-.4334,6.2444,0;-.3118,-.9518,0;-1.3133,-.9518,0;-3.5222,.6173,0;.9515,.3077,0;-1.9158,7.5869,0;-.8548,4.2893,0;2.1386,1.0763,0;.1829,1.4948,0;-2.8796,-.6426,0;-2.2624,1.2598,0;.3079,5.5731,0;-.8125,.5908,0;1.1608,1.2855,0;-2.571,.3086,0;3.0105,3.7158,0;1.8954,4.7182,0;2.6967,2.2443,0;.1518,2.789,0;-.874,7.9925,0;-1.6152,8.6637,0;-.909,8.6987,0;-2.3215,8.6288,0;-2.9927,7.8875,0;-3.0277,8.5938,0;-.839,7.2863,0;-1.5102,6.545,0;-.769,5.8738,0;-.0978,6.615,0;-3.8936,.2825,0;-3.6263,1.1063,0;1.3226,-.0274,0;-2.2515,7.2163,0;
Duplicates	CHEMBL100266_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100266_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100266_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100266_p7.sdf