CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196045 (2538805)

Formula C₂₀H₂₁N₃O₅S

MW 415.46

InChIKey PCDBWRRYCAWORZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.47

logP 3.7812

PSA 108.76

MR 105.885

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.51944

PM7_Total_Energy_ev -4950.05216

PM7_Electronic_Energy_ev -43045.99411

PM7_Dipole_Debye 6.2501

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.831

PM7_LUMO_Energy_ev -1.191

PM7_COSMO_Area_square_ang 361.31

PM7_COSMO_Volue_cubic_ang 485.89

PM7_Electron_Affinity_ev 1.191

PM7_Ionization_Energy_ev 9.831

PM7_Energy_Gap_ev 8.64

PM7_Global_Hardness_ev 4.32

PM7_Global_Softness_ev 0.23148148148148148

PM7_Chemical_Potential_ev -5.511

PM7_Electronigativity_ev 5.511

PM7_Back_Donation_Energy_ev -1.08

PM7_Electrophilicity_ev 3.515176041666667

OPENEYE_Name methyl 4-[5-[3-(p-tolylsulfonyloxy)propyl]triazol-1-yl]benzoate

SMILES c1cc(ccc1C(=O)OC)n2c(cnn2)CCCOS(=O)(=O)c3ccc(cc3)C

Canonical_SMILES COC(=O)c1ccc(cc1)n1nncc1CCCOS(=O)(=O)c1ccc(cc1)C

InChI 1/C20H21N3O5S/c1-15-5-11-19(12-6-15)29(25,26)28-13-3-4-18-14-21-22-23(18)17-9-7-16(8-10-17)20(24)27-2/h5-12,14H,3-4,13H2,1-2H3

InChI_3D 1S/C20H21N3O5S/c1-15-5-11-19(12-6-15)29(25,26)28-13-3-4-18-14-21-22-23(18)17-9-7-16(8-10-17)20(24)27-2/h5-12,14H,3-4,13H2,1-2H3

AuxInfo 1/0/N:16,17,19,18,3,4,1,2,5,6,7,8,20,9,11,10,12,14,13,15,21,22,23,24,25,26,27,28,29/E:(5,6)(7,8)(9,10)(11,12)(25,26)/CRV:29.6/rA:50nCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s1d2;s3d4;s5d6;s7d8;d9;s10;s11;;s14;s18;s19;s9;d21;s12s14s22;d15;;;s15s17;s20;s13d25d26s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;/rC:1.3645,4.0568,0;-.3705,4.0542,0;-7.7204,2.4453,0;-7.1849,4.0956,0;1.366,3.0516,0;-.369,3.049,0;-6.7643,2.1351,0;-6.2288,3.7854,0;;.4962,4.553,0;-7.9259,3.424,0;.4993,2.5426,0;-6.0136,2.8036,0;-.3065,.9518,0;.4947,5.553,0;-8.877,3.7326,0;1.3584,7.0543,0;-1.2577,1.2604,0;-2.2089,1.5691,0;-3.1601,1.8777,0;1.0015,0,0;1.3133,.9518,0;.5008,1.5426,0;-.3721,6.0517,0;-5.371,1.5437,0;-4.7538,3.4461,0;1.3599,6.0543,0;-4.1112,2.1863,0;-5.0624,2.4949,0;1.7967,4.3081,0;-.8036,4.3041,0;-8.0923,2.1111,0;-7.2898,4.5845,0;1.8001,2.8036,0;-.8024,2.7996,0;-6.6615,1.6458,0;-5.8583,4.1212,0;-.2944,-.4041,0;-9.0314,3.2571,0;-8.7227,4.2082,0;-9.3526,3.887,0;1.8584,7.0551,0;.8584,7.0536,0;1.3576,7.5543,0;-1.412,.7848,0;-1.1034,1.736,0;-2.3632,1.0935,0;-2.0546,2.0446,0;-3.3144,1.4021,0;-3.0057,2.3533,0;

Duplicates CHEMBL5196045

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196045.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196045.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196045.sdf

Formula	C₂₀H₂₁N₃O₅S
MW	415.46
InChIKey	PCDBWRRYCAWORZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.47
logP	3.7812
PSA	108.76
MR	105.885
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.51944
PM7_Total_Energy_ev	-4950.05216
PM7_Electronic_Energy_ev	-43045.99411
PM7_Dipole_Debye	6.2501
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.831
PM7_LUMO_Energy_ev	-1.191
PM7_COSMO_Area_square_ang	361.31
PM7_COSMO_Volue_cubic_ang	485.89
PM7_Electron_Affinity_ev	1.191
PM7_Ionization_Energy_ev	9.831
PM7_Energy_Gap_ev	8.64
PM7_Global_Hardness_ev	4.32
PM7_Global_Softness_ev	0.23148148148148148
PM7_Chemical_Potential_ev	-5.511
PM7_Electronigativity_ev	5.511
PM7_Back_Donation_Energy_ev	-1.08
PM7_Electrophilicity_ev	3.515176041666667
OPENEYE_Name	methyl 4-[5-[3-(p-tolylsulfonyloxy)propyl]triazol-1-yl]benzoate
SMILES	c1cc(ccc1C(=O)OC)n2c(cnn2)CCCOS(=O)(=O)c3ccc(cc3)C
Canonical_SMILES	COC(=O)c1ccc(cc1)n1nncc1CCCOS(=O)(=O)c1ccc(cc1)C
InChI	1/C20H21N3O5S/c1-15-5-11-19(12-6-15)29(25,26)28-13-3-4-18-14-21-22-23(18)17-9-7-16(8-10-17)20(24)27-2/h5-12,14H,3-4,13H2,1-2H3
InChI_3D	1S/C20H21N3O5S/c1-15-5-11-19(12-6-15)29(25,26)28-13-3-4-18-14-21-22-23(18)17-9-7-16(8-10-17)20(24)27-2/h5-12,14H,3-4,13H2,1-2H3
AuxInfo	1/0/N:16,17,19,18,3,4,1,2,5,6,7,8,20,9,11,10,12,14,13,15,21,22,23,24,25,26,27,28,29/E:(5,6)(7,8)(9,10)(11,12)(25,26)/CRV:29.6/rA:50nCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s1d2;s3d4;s5d6;s7d8;d9;s10;s11;;s14;s18;s19;s9;d21;s12s14s22;d15;;;s15s17;s20;s13d25d26s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;/rC:1.3645,4.0568,0;-.3705,4.0542,0;-7.7204,2.4453,0;-7.1849,4.0956,0;1.366,3.0516,0;-.369,3.049,0;-6.7643,2.1351,0;-6.2288,3.7854,0;;.4962,4.553,0;-7.9259,3.424,0;.4993,2.5426,0;-6.0136,2.8036,0;-.3065,.9518,0;.4947,5.553,0;-8.877,3.7326,0;1.3584,7.0543,0;-1.2577,1.2604,0;-2.2089,1.5691,0;-3.1601,1.8777,0;1.0015,0,0;1.3133,.9518,0;.5008,1.5426,0;-.3721,6.0517,0;-5.371,1.5437,0;-4.7538,3.4461,0;1.3599,6.0543,0;-4.1112,2.1863,0;-5.0624,2.4949,0;1.7967,4.3081,0;-.8036,4.3041,0;-8.0923,2.1111,0;-7.2898,4.5845,0;1.8001,2.8036,0;-.8024,2.7996,0;-6.6615,1.6458,0;-5.8583,4.1212,0;-.2944,-.4041,0;-9.0314,3.2571,0;-8.7227,4.2082,0;-9.3526,3.887,0;1.8584,7.0551,0;.8584,7.0536,0;1.3576,7.5543,0;-1.412,.7848,0;-1.1034,1.736,0;-2.3632,1.0935,0;-2.0546,2.0446,0;-3.3144,1.4021,0;-3.0057,2.3533,0;
Duplicates	CHEMBL5196045
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196045.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196045.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196045.sdf