CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195792 (2538524)

Formula C₂₁H₂₂N₄O₅S

MW 442.49

InChIKey BHVWTTWKTPDDSV-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.19

logP 3.6618

PSA 128.63

MR 112.608

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.92462

PM7_Total_Energy_ev -5273.25694

PM7_Electronic_Energy_ev -45985.12374

PM7_Dipole_Debye 10.09347

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.928

PM7_LUMO_Energy_ev -1.613

PM7_COSMO_Area_square_ang 395.45

PM7_COSMO_Volue_cubic_ang 510.85

PM7_Electron_Affinity_ev 1.613

PM7_Ionization_Energy_ev 9.928

PM7_Energy_Gap_ev 8.315

PM7_Global_Hardness_ev 4.1575

PM7_Global_Softness_ev 0.24052916416115455

PM7_Chemical_Potential_ev -5.7705

PM7_Electronigativity_ev 5.7705

PM7_Back_Donation_Energy_ev -1.039375

PM7_Electrophilicity_ev 4.0046506614552015

OPENEYE_Name methyl 4-[4-[4-oxo-4-(p-tolylsulfonylamino)butyl]triazol-1-yl]benzoate

SMILES c1cc(ccc1C(=O)OC)n2cc(nn2)CCCC(=O)NS(=O)(=O)c3ccc(cc3)C

Canonical_SMILES COC(=O)c1ccc(cc1)n1nnc(c1)CCCC(=O)NS(=O)(=O)c1ccc(cc1)C

InChI 1/C21H22N4O5S/c1-15-6-12-19(13-7-15)31(28,29)23-20(26)5-3-4-17-14-25(24-22-17)18-10-8-16(9-11-18)21(27)30-2/h6-14H,3-5H2,1-2H3,(H,23,26)/f/h23H

InChI_3D 1S/C21H22N4O5S/c1-15-6-12-19(13-7-15)31(28,29)23-20(26)5-3-4-17-14-25(24-22-17)18-10-8-16(9-11-18)21(27)30-2/h6-14H,3-5H2,1-2H3,(H,23,26)

AuxInfo 1/1/N:17,18,21,19,20,3,4,1,2,5,6,7,8,9,11,10,14,12,13,16,15,22,25,23,24,27,26,28,29,30,31/E:(6,7)(8,9)(10,11)(12,13)(28,29)/F:m/E:m/CRV:31.6/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s1d2;s3d4;s5d6;s7d8;d9;s10;;s11;;s14;s16;s19s20;s14;d22;s9s12s23;s16;d15;d16;;;s15s18;s13s25d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s25;/rC:-.064,3.1024,0;1.671,3.105,0;-3.6749,-.5161,0;-5.2608,-1.2197,0;-.0625,2.0972,0;1.6725,2.0998,0;-3.2673,-1.4349,0;-4.8532,-2.1385,0;;.8027,3.6012,0;-4.6696,-.4131,0;.8058,1.5908,0;-3.8543,-2.2508,0;.3065,-.9518,0;.8012,4.6012,0;-2.0489,-4.1848,0;-5.0752,.501,0;1.6649,6.1025,0;-.2823,-1.76,0;-1.46,-3.3765,0;-.8712,-2.5683,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-3.0433,-4.0789,0;-.0656,5.0999,0;-1.6433,-5.0989,0;-2.5347,-2.7593,0;-4.3629,-3.5704,0;1.6664,5.1025,0;-3.4488,-3.1649,0;-.4971,3.3523,0;2.1032,3.3563,0;-3.3811,-.1115,0;-5.758,-1.166,0;-.4959,1.8478,0;2.1066,1.8518,0;-2.7699,-1.4864,0;-5.1488,-2.5418,0;-.4756,.1543,0;-5.5322,.2982,0;-4.6181,.7037,0;-5.2779,.958,0;2.1649,6.1033,0;1.1649,6.1018,0;1.6641,6.6025,0;-.6865,-1.4656,0;.1218,-2.0545,0;-1.0559,-3.671,0;-1.8642,-3.0821,0;-1.2753,-2.2739,0;-.4671,-2.8627,0;-3.3377,-4.4831,0;

Duplicates CHEMBL5195792

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195792.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195792.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195792.sdf

Formula	C₂₁H₂₂N₄O₅S
MW	442.49
InChIKey	BHVWTTWKTPDDSV-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.19
logP	3.6618
PSA	128.63
MR	112.608
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.92462
PM7_Total_Energy_ev	-5273.25694
PM7_Electronic_Energy_ev	-45985.12374
PM7_Dipole_Debye	10.09347
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.928
PM7_LUMO_Energy_ev	-1.613
PM7_COSMO_Area_square_ang	395.45
PM7_COSMO_Volue_cubic_ang	510.85
PM7_Electron_Affinity_ev	1.613
PM7_Ionization_Energy_ev	9.928
PM7_Energy_Gap_ev	8.315
PM7_Global_Hardness_ev	4.1575
PM7_Global_Softness_ev	0.24052916416115455
PM7_Chemical_Potential_ev	-5.7705
PM7_Electronigativity_ev	5.7705
PM7_Back_Donation_Energy_ev	-1.039375
PM7_Electrophilicity_ev	4.0046506614552015
OPENEYE_Name	methyl 4-[4-[4-oxo-4-(p-tolylsulfonylamino)butyl]triazol-1-yl]benzoate
SMILES	c1cc(ccc1C(=O)OC)n2cc(nn2)CCCC(=O)NS(=O)(=O)c3ccc(cc3)C
Canonical_SMILES	COC(=O)c1ccc(cc1)n1nnc(c1)CCCC(=O)NS(=O)(=O)c1ccc(cc1)C
InChI	1/C21H22N4O5S/c1-15-6-12-19(13-7-15)31(28,29)23-20(26)5-3-4-17-14-25(24-22-17)18-10-8-16(9-11-18)21(27)30-2/h6-14H,3-5H2,1-2H3,(H,23,26)/f/h23H
InChI_3D	1S/C21H22N4O5S/c1-15-6-12-19(13-7-15)31(28,29)23-20(26)5-3-4-17-14-25(24-22-17)18-10-8-16(9-11-18)21(27)30-2/h6-14H,3-5H2,1-2H3,(H,23,26)
AuxInfo	1/1/N:17,18,21,19,20,3,4,1,2,5,6,7,8,9,11,10,14,12,13,16,15,22,25,23,24,27,26,28,29,30,31/E:(6,7)(8,9)(10,11)(12,13)(28,29)/F:m/E:m/CRV:31.6/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s1d2;s3d4;s5d6;s7d8;d9;s10;;s11;;s14;s16;s19s20;s14;d22;s9s12s23;s16;d15;d16;;;s15s18;s13s25d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s25;/rC:-.064,3.1024,0;1.671,3.105,0;-3.6749,-.5161,0;-5.2608,-1.2197,0;-.0625,2.0972,0;1.6725,2.0998,0;-3.2673,-1.4349,0;-4.8532,-2.1385,0;;.8027,3.6012,0;-4.6696,-.4131,0;.8058,1.5908,0;-3.8543,-2.2508,0;.3065,-.9518,0;.8012,4.6012,0;-2.0489,-4.1848,0;-5.0752,.501,0;1.6649,6.1025,0;-.2823,-1.76,0;-1.46,-3.3765,0;-.8712,-2.5683,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-3.0433,-4.0789,0;-.0656,5.0999,0;-1.6433,-5.0989,0;-2.5347,-2.7593,0;-4.3629,-3.5704,0;1.6664,5.1025,0;-3.4488,-3.1649,0;-.4971,3.3523,0;2.1032,3.3563,0;-3.3811,-.1115,0;-5.758,-1.166,0;-.4959,1.8478,0;2.1066,1.8518,0;-2.7699,-1.4864,0;-5.1488,-2.5418,0;-.4756,.1543,0;-5.5322,.2982,0;-4.6181,.7037,0;-5.2779,.958,0;2.1649,6.1033,0;1.1649,6.1018,0;1.6641,6.6025,0;-.6865,-1.4656,0;.1218,-2.0545,0;-1.0559,-3.671,0;-1.8642,-3.0821,0;-1.2753,-2.2739,0;-.4671,-2.8627,0;-3.3377,-4.4831,0;
Duplicates	CHEMBL5195792
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195792.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195792.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195792.sdf