CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192182 (2534548)

Formula C₁₉H₂₁N₃O₅S₂

MW 435.51

InChIKey OYBQJPILNVHMDI-QWOVJGMINA-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 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.93

logP 5.1038

PSA 148.01

MR 108.828

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.29849

PM7_Total_Energy_ev -5004.91991

PM7_Electronic_Energy_ev -42189.92714

PM7_Dipole_Debye 4.81287

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.294

PM7_LUMO_Energy_ev -1.097

PM7_COSMO_Area_square_ang 392.77

PM7_COSMO_Volue_cubic_ang 500.76

PM7_Electron_Affinity_ev 1.097

PM7_Ionization_Energy_ev 9.294

PM7_Energy_Gap_ev 8.197

PM7_Global_Hardness_ev 4.0985

PM7_Global_Softness_ev 0.2439917042820544

PM7_Chemical_Potential_ev -5.1955

PM7_Electronigativity_ev 5.1955

PM7_Back_Donation_Energy_ev -1.024625

PM7_Electrophilicity_ev 3.2930609064291816

OPENEYE_Name methyl ~{N}-[2-isobutyl-4-[4-(oxazol-2-ylmethyl)phenyl]thiazol-5-yl]sulfonylcarbamate

SMILES c1cc(ccc1c2c(sc(n2)CC(C)C)S(=O)(=O)NC(=O)OC)Cc3ncco3

Canonical_SMILES COC(=O)NS(=O)(=O)c1sc(nc1c1ccc(cc1)Cc1ncco1)CC(C)C

InChI 1/C19H21N3O5S2/c1-12(2)10-16-21-17(18(28-16)29(24,25)22-19(23)26-3)14-6-4-13(5-7-14)11-15-20-8-9-27-15/h4-9,12H,10-11H2,1-3H3,(H,22,23)/f/h22H

InChI_3D 1S/C19H21N3O5S2/c1-12(2)10-16-21-17(18(28-16)29(24,25)22-19(23)26-3)14-6-4-13(5-7-14)11-15-20-8-9-27-15/h4-9,12H,10-11H2,1-3H3,(H,22,23)

AuxInfo 1/1/N:14,15,16,3,4,1,2,5,6,18,17,19,8,7,11,12,9,10,13,20,21,22,23,24,25,27,26,28,29/E:(1,2)(4,5)(6,7)(24,25)/F:m/E:m/CRV:29.6/rA:50nCCCCCCCCCCCCCCCCCCCNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s7;d9;;;;;;;s8s11;s12;s14s15s18;s5d11;s9d12;s13;d13;;;s6s11;s13s16;s10s12;s10s22d24d25;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s22;/rC:4.9225,1.2076,0;4.3885,2.8584,0;3.9661,.8983,0;3.4321,2.5491,0;;-.3065,.9519,0;5.1289,2.1861,0;3.216,1.5674,0;6.0803,2.4939,0;6.8894,1.9061,0;1.3131,.9519,0;7.3939,3.4451,0;7.7455,-1.3465,0;7.7634,5.6504,0;9.1605,5.8698,0;8.607,-2.8492,0;2.2646,1.2597,0;7.9828,4.2533,0;8.5717,5.0615,0;1.0014,0,0;6.3923,3.4454,0;6.881,-.8439,0;8.613,-.8492,0;5.884,.1591,0;7.884,.153,0;.5007,1.5426,0;7.7425,-2.3465,0;7.7021,2.4891,0;6.884,.1561,0;5.2941,.8731,0;4.4938,3.3472,0;3.8629,.409,0;3.062,2.8852,0;-.2944,-.4041,0;-.7821,1.1062,0;7.469,5.2463,0;8.0578,6.0545,0;7.3593,5.9448,0;8.7564,6.1642,0;9.5646,5.5753,0;9.4549,6.2739,0;8.3557,-3.2814,0;8.8583,-2.4169,0;9.0392,-3.1005,0;2.4184,.7839,0;2.1107,1.7354,0;8.3869,3.9589,0;7.5787,4.5477,0;8.9758,4.7671,0;6.4472,-1.0926,0;

Duplicates CHEMBL5192182

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192182.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192182.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192182.sdf

Formula	C₁₉H₂₁N₃O₅S₂
MW	435.51
InChIKey	OYBQJPILNVHMDI-QWOVJGMINA-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	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.93
logP	5.1038
PSA	148.01
MR	108.828
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.29849
PM7_Total_Energy_ev	-5004.91991
PM7_Electronic_Energy_ev	-42189.92714
PM7_Dipole_Debye	4.81287
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.294
PM7_LUMO_Energy_ev	-1.097
PM7_COSMO_Area_square_ang	392.77
PM7_COSMO_Volue_cubic_ang	500.76
PM7_Electron_Affinity_ev	1.097
PM7_Ionization_Energy_ev	9.294
PM7_Energy_Gap_ev	8.197
PM7_Global_Hardness_ev	4.0985
PM7_Global_Softness_ev	0.2439917042820544
PM7_Chemical_Potential_ev	-5.1955
PM7_Electronigativity_ev	5.1955
PM7_Back_Donation_Energy_ev	-1.024625
PM7_Electrophilicity_ev	3.2930609064291816
OPENEYE_Name	methyl ~{N}-[2-isobutyl-4-[4-(oxazol-2-ylmethyl)phenyl]thiazol-5-yl]sulfonylcarbamate
SMILES	c1cc(ccc1c2c(sc(n2)CC(C)C)S(=O)(=O)NC(=O)OC)Cc3ncco3
Canonical_SMILES	COC(=O)NS(=O)(=O)c1sc(nc1c1ccc(cc1)Cc1ncco1)CC(C)C
InChI	1/C19H21N3O5S2/c1-12(2)10-16-21-17(18(28-16)29(24,25)22-19(23)26-3)14-6-4-13(5-7-14)11-15-20-8-9-27-15/h4-9,12H,10-11H2,1-3H3,(H,22,23)/f/h22H
InChI_3D	1S/C19H21N3O5S2/c1-12(2)10-16-21-17(18(28-16)29(24,25)22-19(23)26-3)14-6-4-13(5-7-14)11-15-20-8-9-27-15/h4-9,12H,10-11H2,1-3H3,(H,22,23)
AuxInfo	1/1/N:14,15,16,3,4,1,2,5,6,18,17,19,8,7,11,12,9,10,13,20,21,22,23,24,25,27,26,28,29/E:(1,2)(4,5)(6,7)(24,25)/F:m/E:m/CRV:29.6/rA:50nCCCCCCCCCCCCCCCCCCCNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s7;d9;;;;;;;s8s11;s12;s14s15s18;s5d11;s9d12;s13;d13;;;s6s11;s13s16;s10s12;s10s22d24d25;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s22;/rC:4.9225,1.2076,0;4.3885,2.8584,0;3.9661,.8983,0;3.4321,2.5491,0;;-.3065,.9519,0;5.1289,2.1861,0;3.216,1.5674,0;6.0803,2.4939,0;6.8894,1.9061,0;1.3131,.9519,0;7.3939,3.4451,0;7.7455,-1.3465,0;7.7634,5.6504,0;9.1605,5.8698,0;8.607,-2.8492,0;2.2646,1.2597,0;7.9828,4.2533,0;8.5717,5.0615,0;1.0014,0,0;6.3923,3.4454,0;6.881,-.8439,0;8.613,-.8492,0;5.884,.1591,0;7.884,.153,0;.5007,1.5426,0;7.7425,-2.3465,0;7.7021,2.4891,0;6.884,.1561,0;5.2941,.8731,0;4.4938,3.3472,0;3.8629,.409,0;3.062,2.8852,0;-.2944,-.4041,0;-.7821,1.1062,0;7.469,5.2463,0;8.0578,6.0545,0;7.3593,5.9448,0;8.7564,6.1642,0;9.5646,5.5753,0;9.4549,6.2739,0;8.3557,-3.2814,0;8.8583,-2.4169,0;9.0392,-3.1005,0;2.4184,.7839,0;2.1107,1.7354,0;8.3869,3.9589,0;7.5787,4.5477,0;8.9758,4.7671,0;6.4472,-1.0926,0;
Duplicates	CHEMBL5192182
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192182.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192182.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192182.sdf