CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186792 (2528655)

Formula C₃₂H₃₉N₃O₆S

MW 593.74

InChIKey HYIOPWFDRWAGAH-KBLJREEBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 42

Number_Rings 3

Number_Bonds 83

Rotat_Bonds 17

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.12

logP 6.5097

PSA 153.04

MR 161.583

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -232.36661

PM7_Total_Energy_ev -6965.38649

PM7_Electronic_Energy_ev -80212.51672

PM7_Dipole_Debye 4.6969

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.57

PM7_LUMO_Energy_ev -0.314

PM7_COSMO_Area_square_ang 484.83

PM7_COSMO_Volue_cubic_ang 752.74

PM7_Electron_Affinity_ev 0.314

PM7_Ionization_Energy_ev 9.57

PM7_Energy_Gap_ev 9.256

PM7_Global_Hardness_ev 4.628

PM7_Global_Softness_ev 0.21607605877268798

PM7_Chemical_Potential_ev -4.942

PM7_Electronigativity_ev 4.942

PM7_Back_Donation_Energy_ev -1.157

PM7_Electrophilicity_ev 2.638652117545376

OPENEYE_Name ~{tert}-butyl ~{N}-[(1~{R},4~{S})-1,4-dibenzyl-2,5-dioxo-5-[2-(4-sulfamoylphenyl)ethylamino]pentyl]carbamate

SMILES c1ccc(cc1)CC(C(=O)CC(C(=O)NCCc2ccc(cc2)S(=O)(=O)N)Cc3ccccc3)NC(=O)OC(C)(C)C

Canonical_SMILES O=C(OC(C)(C)C)N[C@@H](C(=O)C[C@@H](C(=O)NCCc1ccc(cc1)S(=O)(=O)N)Cc1ccccc1)Cc1ccccc1

InChI 1/C32H39N3O6S/c1-32(2,3)41-31(38)35-28(21-25-12-8-5-9-13-25)29(36)22-26(20-24-10-6-4-7-11-24)30(37)34-19-18-23-14-16-27(17-15-23)42(33,39)40/h4-17,26,28H,18-22H2,1-3H3,(H,34,37)(H,35,38)(H2,33,39,40)/f/h34-35H,33H2

InChI_3D 1S/C32H39N3O6S/c1-32(2,3)41-31(38)35-28(21-25-12-8-5-9-13-25)29(36)22-26(20-24-10-6-4-7-11-24)30(37)34-19-18-23-14-16-27(17-15-23)42(33,39)40/h4-17,26,28H,18-22H2,1-3H3,(H,34,37)(H,35,38)(H2,33,39,40)/t26-,28+/m0/s1

AuxInfo 1/1/N:22,23,24,2,1,5,6,3,4,9,10,7,8,11,12,13,14,25,29,27,26,28,17,16,15,31,18,30,19,20,21,32,33,34,35,36,37,38,39,40,41,42/E:(1,2,3)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(39,40)/F:m/E:m/CRV:42.6/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;d7s8;d9s10;s11d12;s13d14;;;;;;;s17;s15;s16;s19;s25;s19s26;s20s27s28;s22s23s24;;s20s29;s21s30;d19;d20;d21;;;s21s32;s18s33d39d40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s33;s33;s34;s35;/rC:;-4.0052,9.2156,0;-.8675,.4975,0;.8675,.4975,0;-3.0052,9.2185,0;-4.5077,8.351,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5026,8.3479,0;-4.0051,7.4804,0;-5.4612,1.7424,0;-6.3287,3.245,0;-6.3317,1.2398,0;-7.1992,2.7424,0;0,2.0104,0;-3,7.4745,0;-5.4641,2.7425,0;-7.2052,1.7373,0;-1,4.0104,0;-2.866,5.2425,0;1.5,4.8764,0;3.5,6.6085,0;2.134,6.2425,0;3.866,5.2425,0;-4.5981,3.2425,0;0,3.0104,0;-2.5,6.6085,0;-1.5,4.8764,0;-3.7321,3.7425,0;0,4.0104,0;-2,5.7425,0;3,5.7425,0;-8.9372,.7373,0;-2.866,4.2425,0;1,4.0104,0;-1.5,3.1444,0;-3.7321,5.7425,0;1,5.7425,0;-7.5712,.3712,0;-8.5712,2.1033,0;2.5,4.8764,0;-8.0712,1.2373,0;0,-.5,0;-4.2552,9.6486,0;-1.3001,.2469,0;1.3001,.2469,0;-2.7558,9.6518,0;-5.0077,8.3517,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.0026,8.3494,0;-4.2564,7.0482,0;-5.0278,1.4931,0;-6.328,3.745,0;-6.3303,.7398,0;-7.6315,2.9937,0;3.933,6.3585,0;3.067,6.8585,0;3.75,7.0415,0;2.384,6.6755,0;1.884,5.8094,0;1.701,6.4925,0;3.616,4.8094,0;4.116,5.6755,0;4.299,4.9925,0;-4.8481,3.6755,0;-4.3481,2.8094,0;-.5,3.0104,0;.5,3.0104,0;-2.067,6.8585,0;-2.933,6.3585,0;-1.933,4.6264,0;-1.067,5.1264,0;-3.9821,4.1755,0;-3.4821,3.3094,0;0,4.5104,0;-1.567,5.9925,0;-8.9372,.2373,0;-9.3702,.9873,0;-2.433,3.9925,0;1.25,3.5774,0;

Duplicates CHEMBL5186792

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186792.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186792.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186792.sdf

Formula	C₃₂H₃₉N₃O₆S
MW	593.74
InChIKey	HYIOPWFDRWAGAH-KBLJREEBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	42
Number_Rings	3
Number_Bonds	83
Rotat_Bonds	17
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.12
logP	6.5097
PSA	153.04
MR	161.583
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-232.36661
PM7_Total_Energy_ev	-6965.38649
PM7_Electronic_Energy_ev	-80212.51672
PM7_Dipole_Debye	4.6969
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.57
PM7_LUMO_Energy_ev	-0.314
PM7_COSMO_Area_square_ang	484.83
PM7_COSMO_Volue_cubic_ang	752.74
PM7_Electron_Affinity_ev	0.314
PM7_Ionization_Energy_ev	9.57
PM7_Energy_Gap_ev	9.256
PM7_Global_Hardness_ev	4.628
PM7_Global_Softness_ev	0.21607605877268798
PM7_Chemical_Potential_ev	-4.942
PM7_Electronigativity_ev	4.942
PM7_Back_Donation_Energy_ev	-1.157
PM7_Electrophilicity_ev	2.638652117545376
OPENEYE_Name	~{tert}-butyl ~{N}-[(1~{R},4~{S})-1,4-dibenzyl-2,5-dioxo-5-[2-(4-sulfamoylphenyl)ethylamino]pentyl]carbamate
SMILES	c1ccc(cc1)CC(C(=O)CC(C(=O)NCCc2ccc(cc2)S(=O)(=O)N)Cc3ccccc3)NC(=O)OC(C)(C)C
Canonical_SMILES	O=C(OC(C)(C)C)N[C@@H](C(=O)C[C@@H](C(=O)NCCc1ccc(cc1)S(=O)(=O)N)Cc1ccccc1)Cc1ccccc1
InChI	1/C32H39N3O6S/c1-32(2,3)41-31(38)35-28(21-25-12-8-5-9-13-25)29(36)22-26(20-24-10-6-4-7-11-24)30(37)34-19-18-23-14-16-27(17-15-23)42(33,39)40/h4-17,26,28H,18-22H2,1-3H3,(H,34,37)(H,35,38)(H2,33,39,40)/f/h34-35H,33H2
InChI_3D	1S/C32H39N3O6S/c1-32(2,3)41-31(38)35-28(21-25-12-8-5-9-13-25)29(36)22-26(20-24-10-6-4-7-11-24)30(37)34-19-18-23-14-16-27(17-15-23)42(33,39)40/h4-17,26,28H,18-22H2,1-3H3,(H,34,37)(H,35,38)(H2,33,39,40)/t26-,28+/m0/s1
AuxInfo	1/1/N:22,23,24,2,1,5,6,3,4,9,10,7,8,11,12,13,14,25,29,27,26,28,17,16,15,31,18,30,19,20,21,32,33,34,35,36,37,38,39,40,41,42/E:(1,2,3)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(39,40)/F:m/E:m/CRV:42.6/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;d7s8;d9s10;s11d12;s13d14;;;;;;;s17;s15;s16;s19;s25;s19s26;s20s27s28;s22s23s24;;s20s29;s21s30;d19;d20;d21;;;s21s32;s18s33d39d40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s33;s33;s34;s35;/rC:;-4.0052,9.2156,0;-.8675,.4975,0;.8675,.4975,0;-3.0052,9.2185,0;-4.5077,8.351,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5026,8.3479,0;-4.0051,7.4804,0;-5.4612,1.7424,0;-6.3287,3.245,0;-6.3317,1.2398,0;-7.1992,2.7424,0;0,2.0104,0;-3,7.4745,0;-5.4641,2.7425,0;-7.2052,1.7373,0;-1,4.0104,0;-2.866,5.2425,0;1.5,4.8764,0;3.5,6.6085,0;2.134,6.2425,0;3.866,5.2425,0;-4.5981,3.2425,0;0,3.0104,0;-2.5,6.6085,0;-1.5,4.8764,0;-3.7321,3.7425,0;0,4.0104,0;-2,5.7425,0;3,5.7425,0;-8.9372,.7373,0;-2.866,4.2425,0;1,4.0104,0;-1.5,3.1444,0;-3.7321,5.7425,0;1,5.7425,0;-7.5712,.3712,0;-8.5712,2.1033,0;2.5,4.8764,0;-8.0712,1.2373,0;0,-.5,0;-4.2552,9.6486,0;-1.3001,.2469,0;1.3001,.2469,0;-2.7558,9.6518,0;-5.0077,8.3517,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.0026,8.3494,0;-4.2564,7.0482,0;-5.0278,1.4931,0;-6.328,3.745,0;-6.3303,.7398,0;-7.6315,2.9937,0;3.933,6.3585,0;3.067,6.8585,0;3.75,7.0415,0;2.384,6.6755,0;1.884,5.8094,0;1.701,6.4925,0;3.616,4.8094,0;4.116,5.6755,0;4.299,4.9925,0;-4.8481,3.6755,0;-4.3481,2.8094,0;-.5,3.0104,0;.5,3.0104,0;-2.067,6.8585,0;-2.933,6.3585,0;-1.933,4.6264,0;-1.067,5.1264,0;-3.9821,4.1755,0;-3.4821,3.3094,0;0,4.5104,0;-1.567,5.9925,0;-8.9372,.2373,0;-9.3702,.9873,0;-2.433,3.9925,0;1.25,3.5774,0;
Duplicates	CHEMBL5186792
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186792.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186792.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186792.sdf