CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111504 (12537)

Formula C₁₃H₂₃N₅O₄S₂

MW 377.48

InChIKey NYIIKXGFKHSRCY-KMZUNFCXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 47

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.87

logP 3.0917

PSA 180.76

MR 91.4808

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.64094

PM7_Total_Energy_ev -4372.86376

PM7_Electronic_Energy_ev -33733.27158

PM7_Dipole_Debye 1.85498

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.994

PM7_LUMO_Energy_ev -1.942

PM7_COSMO_Area_square_ang 364.13

PM7_COSMO_Volue_cubic_ang 443.97

PM7_Electron_Affinity_ev 1.942

PM7_Ionization_Energy_ev 9.994

PM7_Energy_Gap_ev 8.052

PM7_Global_Hardness_ev 4.026

PM7_Global_Softness_ev 0.24838549428713363

PM7_Chemical_Potential_ev -5.968

PM7_Electronigativity_ev 5.968

PM7_Back_Donation_Energy_ev -1.0065

PM7_Electrophilicity_ev 4.423376055638351

OPENEYE_Name ~{N}-[3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propyl]-2-propyl-pentanamide

SMILES c1(nnc(s1)S(=O)(=O)N)NC(=O)CCNC(=O)C(CCC)CCC

Canonical_SMILES CCCC(C(=O)NCCC(=O)Nc1nnc(s1)S(=O)(=O)N)CCC

InChI 1/C13H23N5O4S2/c1-3-5-9(6-4-2)11(20)15-8-7-10(19)16-12-17-18-13(23-12)24(14,21)22/h9H,3-8H2,1-2H3,(H,15,20)(H2,14,21,22)(H,16,17,19)/f/h15-16H,14H2

InChI_3D 1S/C13H23N5O4S2/c1-3-5-9(6-4-2)11(20)15-8-7-10(19)16-12-17-18-13(23-12)24(14,21)22/h9H,3-8H2,1-2H3,(H,15,20)(H2,14,21,22)(H,16,17,19)

AuxInfo 1/1/N:5,6,8,9,10,11,7,12,13,3,4,1,2,16,18,17,14,15,19,20,21,22,23,24/E:(1,2)(3,4)(5,6)(21,22)/F:m/E:m/CRV:24.6/rA:47nCCCCCCCCCCCCCNNNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s5;s6;s8;s9;s7;s4s10s11;d1;d2s14;;s1s3;s4s12;d3;d4;;;s1s2;s2s16d21d22;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s16;s16;s17;s18;/rC:;-1.6198,0,0;1.6937,-.3625,0;3.9592,1.9466,0;6.5059,3.8211,0;.797,1.975,0;2.6452,-.0548,0;5.5545,3.5134,0;1.7485,2.2827,0;4.603,3.2057,0;2.7,2.5904,0;3.5967,.2529,0;3.6515,2.8981,0;-.3118,-.9518,0;-1.3133,-.9518,0;-3.5222,.6173,0;.9515,.3077,0;3.289,1.2044,0;1.4844,-1.3403,0;4.937,1.7373,0;-2.8796,-.6426,0;-2.2624,1.2598,0;-.8125,.5908,0;-2.571,.3086,0;6.6598,3.3454,0;6.3521,4.2969,0;6.9817,3.975,0;.6432,2.4508,0;.9509,1.4993,0;.3213,1.8212,0;2.799,-.5305,0;2.4913,.4209,0;5.4006,3.9892,0;5.7083,3.0377,0;1.9023,1.807,0;1.5947,2.7584,0;4.4491,3.6815,0;4.7568,2.73,0;2.8538,2.1146,0;2.5461,3.0661,0;4.0724,.4067,0;3.7505,-.2229,0;3.4976,3.3738,0;-3.8936,.2825,0;-3.6263,1.1063,0;1.0561,.7966,0;2.8001,1.309,0;

Duplicates CHEMBL111504

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111504.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111504.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111504.sdf

Formula	C₁₃H₂₃N₅O₄S₂
MW	377.48
InChIKey	NYIIKXGFKHSRCY-KMZUNFCXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	47
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.87
logP	3.0917
PSA	180.76
MR	91.4808
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.64094
PM7_Total_Energy_ev	-4372.86376
PM7_Electronic_Energy_ev	-33733.27158
PM7_Dipole_Debye	1.85498
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.994
PM7_LUMO_Energy_ev	-1.942
PM7_COSMO_Area_square_ang	364.13
PM7_COSMO_Volue_cubic_ang	443.97
PM7_Electron_Affinity_ev	1.942
PM7_Ionization_Energy_ev	9.994
PM7_Energy_Gap_ev	8.052
PM7_Global_Hardness_ev	4.026
PM7_Global_Softness_ev	0.24838549428713363
PM7_Chemical_Potential_ev	-5.968
PM7_Electronigativity_ev	5.968
PM7_Back_Donation_Energy_ev	-1.0065
PM7_Electrophilicity_ev	4.423376055638351
OPENEYE_Name	~{N}-[3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propyl]-2-propyl-pentanamide
SMILES	c1(nnc(s1)S(=O)(=O)N)NC(=O)CCNC(=O)C(CCC)CCC
Canonical_SMILES	CCCC(C(=O)NCCC(=O)Nc1nnc(s1)S(=O)(=O)N)CCC
InChI	1/C13H23N5O4S2/c1-3-5-9(6-4-2)11(20)15-8-7-10(19)16-12-17-18-13(23-12)24(14,21)22/h9H,3-8H2,1-2H3,(H,15,20)(H2,14,21,22)(H,16,17,19)/f/h15-16H,14H2
InChI_3D	1S/C13H23N5O4S2/c1-3-5-9(6-4-2)11(20)15-8-7-10(19)16-12-17-18-13(23-12)24(14,21)22/h9H,3-8H2,1-2H3,(H,15,20)(H2,14,21,22)(H,16,17,19)
AuxInfo	1/1/N:5,6,8,9,10,11,7,12,13,3,4,1,2,16,18,17,14,15,19,20,21,22,23,24/E:(1,2)(3,4)(5,6)(21,22)/F:m/E:m/CRV:24.6/rA:47nCCCCCCCCCCCCCNNNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s5;s6;s8;s9;s7;s4s10s11;d1;d2s14;;s1s3;s4s12;d3;d4;;;s1s2;s2s16d21d22;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s16;s16;s17;s18;/rC:;-1.6198,0,0;1.6937,-.3625,0;3.9592,1.9466,0;6.5059,3.8211,0;.797,1.975,0;2.6452,-.0548,0;5.5545,3.5134,0;1.7485,2.2827,0;4.603,3.2057,0;2.7,2.5904,0;3.5967,.2529,0;3.6515,2.8981,0;-.3118,-.9518,0;-1.3133,-.9518,0;-3.5222,.6173,0;.9515,.3077,0;3.289,1.2044,0;1.4844,-1.3403,0;4.937,1.7373,0;-2.8796,-.6426,0;-2.2624,1.2598,0;-.8125,.5908,0;-2.571,.3086,0;6.6598,3.3454,0;6.3521,4.2969,0;6.9817,3.975,0;.6432,2.4508,0;.9509,1.4993,0;.3213,1.8212,0;2.799,-.5305,0;2.4913,.4209,0;5.4006,3.9892,0;5.7083,3.0377,0;1.9023,1.807,0;1.5947,2.7584,0;4.4491,3.6815,0;4.7568,2.73,0;2.8538,2.1146,0;2.5461,3.0661,0;4.0724,.4067,0;3.7505,-.2229,0;3.4976,3.3738,0;-3.8936,.2825,0;-3.6263,1.1063,0;1.0561,.7966,0;2.8001,1.309,0;
Duplicates	CHEMBL111504
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111504.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111504.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111504.sdf