CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100266_p0 (289)

Formula C₁₃H₁₇N₅O₆S₃

MW 435.49

InChIKey IIOQCHDSPPQIPA-RLKILGABNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 11

HB_Donor 2

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 0.54

logP 2.6396

PSA 206.65

MR 96.6136

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.41556

PM7_Total_Energy_ev -5057.02559

PM7_Electronic_Energy_ev -41071.91266

PM7_Dipole_Debye 1.43846

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.729

PM7_LUMO_Energy_ev -2.097

PM7_COSMO_Area_square_ang 350.12

PM7_COSMO_Volue_cubic_ang 461.67

PM7_Electron_Affinity_ev 2.097

PM7_Ionization_Energy_ev 9.729

PM7_Energy_Gap_ev 7.632

PM7_Global_Hardness_ev 3.816

PM7_Global_Softness_ev 0.2620545073375262

PM7_Chemical_Potential_ev -5.913

PM7_Electronigativity_ev 5.913

PM7_Back_Donation_Energy_ev -0.954

PM7_Electrophilicity_ev 4.581180424528302

OPENEYE_Name 2-(dimethylamino)ethyl 3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]benzoate

SMILES c1cc(cc(c1)S(=O)(=O)Nc2nnc(s2)S(=O)(=O)N)C(=O)OCCN(C)C

Canonical_SMILES CN(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)/f/h17H,14H2

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)

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:44nCCCCCCCCCCCCCNNNNNOOOOOOSSSHHHHHHHHHHHHHHHHH/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;/rC:4.1402,-1.4027,0;3.928,-2.38,0;3.3941,-.729,0;2.2313,-2.0168,0;2.9774,-2.6904,0;2.4359,-1.0327,0;;-1.6198,0,0;2.7695,-3.6686,0;3.6323,-7.9412,0;1.9381,-7.5812,0;3.097,-6.294,0;3.3049,-5.3158,0;-.3118,-.9518,0;-1.3133,-.9518,0;-3.5222,.6173,0;.9515,.3077,0;2.8891,-7.2722,0;1.8185,-3.9776,0;2.3639,.3797,0;1.0235,-1.1047,0;-2.8796,-.6426,0;-2.2624,1.2598,0;3.5127,-4.3377,0;-.8125,.5908,0;1.6937,-.3625,0;-2.571,.3086,0;4.6161,-1.2495,0;4.2991,-2.7151,0;3.5002,-.2404,0;1.7561,-2.172,0;3.2978,-8.3128,0;3.9669,-7.5697,0;4.0039,-8.2758,0;2.0926,-8.0567,0;1.7836,-7.1057,0;1.4626,-7.7357,0;3.5861,-6.3979,0;2.6079,-6.1901,0;2.8158,-5.2119,0;3.7939,-5.4198,0;-3.8936,.2825,0;-3.6263,1.1063,0;1.0561,.7966,0;

Duplicates CHEMBL100266_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100266_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100266_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100266_p0.sdf

Formula	C₁₃H₁₇N₅O₆S₃
MW	435.49
InChIKey	IIOQCHDSPPQIPA-RLKILGABNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	11
HB_Donor	2
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	0.54
logP	2.6396
PSA	206.65
MR	96.6136
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.41556
PM7_Total_Energy_ev	-5057.02559
PM7_Electronic_Energy_ev	-41071.91266
PM7_Dipole_Debye	1.43846
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.729
PM7_LUMO_Energy_ev	-2.097
PM7_COSMO_Area_square_ang	350.12
PM7_COSMO_Volue_cubic_ang	461.67
PM7_Electron_Affinity_ev	2.097
PM7_Ionization_Energy_ev	9.729
PM7_Energy_Gap_ev	7.632
PM7_Global_Hardness_ev	3.816
PM7_Global_Softness_ev	0.2620545073375262
PM7_Chemical_Potential_ev	-5.913
PM7_Electronigativity_ev	5.913
PM7_Back_Donation_Energy_ev	-0.954
PM7_Electrophilicity_ev	4.581180424528302
OPENEYE_Name	2-(dimethylamino)ethyl 3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]benzoate
SMILES	c1cc(cc(c1)S(=O)(=O)Nc2nnc(s2)S(=O)(=O)N)C(=O)OCCN(C)C
Canonical_SMILES	CN(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)/f/h17H,14H2
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)
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:44nCCCCCCCCCCCCCNNNNNOOOOOOSSSHHHHHHHHHHHHHHHHH/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;/rC:4.1402,-1.4027,0;3.928,-2.38,0;3.3941,-.729,0;2.2313,-2.0168,0;2.9774,-2.6904,0;2.4359,-1.0327,0;;-1.6198,0,0;2.7695,-3.6686,0;3.6323,-7.9412,0;1.9381,-7.5812,0;3.097,-6.294,0;3.3049,-5.3158,0;-.3118,-.9518,0;-1.3133,-.9518,0;-3.5222,.6173,0;.9515,.3077,0;2.8891,-7.2722,0;1.8185,-3.9776,0;2.3639,.3797,0;1.0235,-1.1047,0;-2.8796,-.6426,0;-2.2624,1.2598,0;3.5127,-4.3377,0;-.8125,.5908,0;1.6937,-.3625,0;-2.571,.3086,0;4.6161,-1.2495,0;4.2991,-2.7151,0;3.5002,-.2404,0;1.7561,-2.172,0;3.2978,-8.3128,0;3.9669,-7.5697,0;4.0039,-8.2758,0;2.0926,-8.0567,0;1.7836,-7.1057,0;1.4626,-7.7357,0;3.5861,-6.3979,0;2.6079,-6.1901,0;2.8158,-5.2119,0;3.7939,-5.4198,0;-3.8936,.2825,0;-3.6263,1.1063,0;1.0561,.7966,0;
Duplicates	CHEMBL100266_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100266_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100266_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100266_p0.sdf