CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198164_p0 (2541074)

Formula C₂₆H₃₇N₃O₇S₂

MW 567.71

InChIKey ZLDCEFJUQCJITH-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 38

Number_Rings 3

Number_Bonds 77

Rotat_Bonds 14

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 10

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 0.74

logP 3.6949

PSA 158.87

MR 147.548

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -246.6166

PM7_Total_Energy_ev -6671.76732

PM7_Electronic_Energy_ev -67819.1536

PM7_Dipole_Debye 7.12378

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.373

PM7_LUMO_Energy_ev -1.22

PM7_COSMO_Area_square_ang 527.12

PM7_COSMO_Volue_cubic_ang 666.67

PM7_Electron_Affinity_ev 1.22

PM7_Ionization_Energy_ev 9.373

PM7_Energy_Gap_ev 8.153

PM7_Global_Hardness_ev 4.0765

PM7_Global_Softness_ev 0.24530847540782533

PM7_Chemical_Potential_ev -5.2965

PM7_Electronigativity_ev 5.2965

PM7_Back_Donation_Energy_ev -1.019125

PM7_Electrophilicity_ev 3.440808567398504

OPENEYE_Name (3~{S})-~{N}-[(1~{S},2~{R})-1-benzyl-2-hydroxy-3-[isobutyl-(4-methylsulfonylphenyl)sulfonyl-amino]propyl]morpholine-3-carboxamide

SMILES c1ccc(cc1)CC(C(CN(CC(C)C)S(=O)(=O)c2ccc(cc2)S(=O)(=O)C)O)NC(=O)C3COCCN3

Canonical_SMILES CC(CN(S(=O)(=O)c1ccc(cc1)S(=O)(=O)C)C[C@H]([C@H](Cc1ccccc1)NC(=O)[C@@H]1COCCN1)O)C

InChI 1/C26H37N3O7S2/c1-19(2)16-29(38(34,35)22-11-9-21(10-12-22)37(3,32)33)17-25(30)23(15-20-7-5-4-6-8-20)28-26(31)24-18-36-14-13-27-24/h4-12,19,23-25,27,30H,13-18H2,1-3H3,(H,28,31)/f/h28H

InChI_3D 1S/C26H37N3O7S2/c1-19(2)16-29(38(34,35)22-11-9-21(10-12-22)37(3,32)33)17-25(30)23(15-20-7-5-4-6-8-20)28-26(31)24-18-36-14-13-27-24/h4-12,19,23-25,27,30H,13-18H2,1-3H3,(H,28,31)/t23-,24-,25+/m0/s1

AuxInfo 1/1/N:18,19,20,1,2,3,4,5,6,7,8,9,14,15,21,22,23,16,24,10,11,12,25,17,26,13,27,28,29,36,30,31,32,33,34,35,37,38/E:(1,2)(5,6)(7,8)(9,10)(11,12)(32,33)(34,35)/F:m/E:m/CRV:37.6,38.6/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s14;;s13s16;;;;s10;;;s18s19s22;s21;s23s25;s14s17;s13s25;s22s23;d13;;;;;s15s16;s26;s11s20d31d32;s12s29d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s36;/rC:5.7783,-4.2419,0;4.8379,-3.9017,0;6.5469,-3.6021,0;4.6643,-2.9116,0;6.3733,-2.612,0;.9703,3.053,0;1.5652,4.6827,0;1.9145,2.7082,0;2.5095,4.338,0;5.4311,-2.2617,0;.8004,4.0385,0;2.6889,3.349,0;3.4587,.3022,0;;0,1.0052,0;1.735,1.0052,0;1.735,0,0;5.4589,4.7139,0;6.8676,4.5893,0;-1.7828,4.9815,0;5.2584,-1.2767,0;5.3343,3.3052,0;4.7403,1.6782,0;6.101,3.9473,0;5.0857,-.2918,0;4.913,.6932,0;.8675,-.4975,0;4.1008,-.4644,0;4.5676,2.6632,0;3.8016,1.2416,0;-1.1864,3.6992,0;-.5005,5.5779,0;3.9712,3.9455,0;3.2854,2.0667,0;.8675,1.5129,0;5.898,.8659,0;-.8435,4.6386,0;3.6283,3.0061,0;5.8647,-4.7344,0;4.4551,-4.2233,0;7.0163,-3.7742,0;4.1941,-2.7415,0;6.7575,-2.2921,0;.5865,2.7325,0;1.4782,5.1751,0;1.9994,2.2155,0;2.8919,4.6602,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.9051,-.4702,0;5.0756,4.3929,0;5.8423,5.035,0;5.1379,5.0973,0;6.5466,4.9726,0;7.1887,4.206,0;7.251,4.9103,0;-1.9543,4.5118,0;-1.6114,5.4512,0;-2.2525,5.153,0;4.7659,-1.3631,0;5.7509,-1.1904,0;5.6553,2.9219,0;5.0133,3.6886,0;4.2478,1.5919,0;5.2328,1.7645,0;6.422,3.5639,0;5.5782,-.2054,0;4.4205,.6069,0;.8675,-.9975,0;3.9293,-.9341,0;6.0695,1.3356,0;

Duplicates CHEMBL5198164_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198164_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198164_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198164_p0.sdf

Formula	C₂₆H₃₇N₃O₇S₂
MW	567.71
InChIKey	ZLDCEFJUQCJITH-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	38
Number_Rings	3
Number_Bonds	77
Rotat_Bonds	14
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	10
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	0.74
logP	3.6949
PSA	158.87
MR	147.548
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-246.6166
PM7_Total_Energy_ev	-6671.76732
PM7_Electronic_Energy_ev	-67819.1536
PM7_Dipole_Debye	7.12378
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.373
PM7_LUMO_Energy_ev	-1.22
PM7_COSMO_Area_square_ang	527.12
PM7_COSMO_Volue_cubic_ang	666.67
PM7_Electron_Affinity_ev	1.22
PM7_Ionization_Energy_ev	9.373
PM7_Energy_Gap_ev	8.153
PM7_Global_Hardness_ev	4.0765
PM7_Global_Softness_ev	0.24530847540782533
PM7_Chemical_Potential_ev	-5.2965
PM7_Electronigativity_ev	5.2965
PM7_Back_Donation_Energy_ev	-1.019125
PM7_Electrophilicity_ev	3.440808567398504
OPENEYE_Name	(3~{S})-~{N}-[(1~{S},2~{R})-1-benzyl-2-hydroxy-3-[isobutyl-(4-methylsulfonylphenyl)sulfonyl-amino]propyl]morpholine-3-carboxamide
SMILES	c1ccc(cc1)CC(C(CN(CC(C)C)S(=O)(=O)c2ccc(cc2)S(=O)(=O)C)O)NC(=O)C3COCCN3
Canonical_SMILES	CC(CN(S(=O)(=O)c1ccc(cc1)S(=O)(=O)C)C[C@H]([C@H](Cc1ccccc1)NC(=O)[C@@H]1COCCN1)O)C
InChI	1/C26H37N3O7S2/c1-19(2)16-29(38(34,35)22-11-9-21(10-12-22)37(3,32)33)17-25(30)23(15-20-7-5-4-6-8-20)28-26(31)24-18-36-14-13-27-24/h4-12,19,23-25,27,30H,13-18H2,1-3H3,(H,28,31)/f/h28H
InChI_3D	1S/C26H37N3O7S2/c1-19(2)16-29(38(34,35)22-11-9-21(10-12-22)37(3,32)33)17-25(30)23(15-20-7-5-4-6-8-20)28-26(31)24-18-36-14-13-27-24/h4-12,19,23-25,27,30H,13-18H2,1-3H3,(H,28,31)/t23-,24-,25+/m0/s1
AuxInfo	1/1/N:18,19,20,1,2,3,4,5,6,7,8,9,14,15,21,22,23,16,24,10,11,12,25,17,26,13,27,28,29,36,30,31,32,33,34,35,37,38/E:(1,2)(5,6)(7,8)(9,10)(11,12)(32,33)(34,35)/F:m/E:m/CRV:37.6,38.6/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s14;;s13s16;;;;s10;;;s18s19s22;s21;s23s25;s14s17;s13s25;s22s23;d13;;;;;s15s16;s26;s11s20d31d32;s12s29d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s36;/rC:5.7783,-4.2419,0;4.8379,-3.9017,0;6.5469,-3.6021,0;4.6643,-2.9116,0;6.3733,-2.612,0;.9703,3.053,0;1.5652,4.6827,0;1.9145,2.7082,0;2.5095,4.338,0;5.4311,-2.2617,0;.8004,4.0385,0;2.6889,3.349,0;3.4587,.3022,0;;0,1.0052,0;1.735,1.0052,0;1.735,0,0;5.4589,4.7139,0;6.8676,4.5893,0;-1.7828,4.9815,0;5.2584,-1.2767,0;5.3343,3.3052,0;4.7403,1.6782,0;6.101,3.9473,0;5.0857,-.2918,0;4.913,.6932,0;.8675,-.4975,0;4.1008,-.4644,0;4.5676,2.6632,0;3.8016,1.2416,0;-1.1864,3.6992,0;-.5005,5.5779,0;3.9712,3.9455,0;3.2854,2.0667,0;.8675,1.5129,0;5.898,.8659,0;-.8435,4.6386,0;3.6283,3.0061,0;5.8647,-4.7344,0;4.4551,-4.2233,0;7.0163,-3.7742,0;4.1941,-2.7415,0;6.7575,-2.2921,0;.5865,2.7325,0;1.4782,5.1751,0;1.9994,2.2155,0;2.8919,4.6602,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.9051,-.4702,0;5.0756,4.3929,0;5.8423,5.035,0;5.1379,5.0973,0;6.5466,4.9726,0;7.1887,4.206,0;7.251,4.9103,0;-1.9543,4.5118,0;-1.6114,5.4512,0;-2.2525,5.153,0;4.7659,-1.3631,0;5.7509,-1.1904,0;5.6553,2.9219,0;5.0133,3.6886,0;4.2478,1.5919,0;5.2328,1.7645,0;6.422,3.5639,0;5.5782,-.2054,0;4.4205,.6069,0;.8675,-.9975,0;3.9293,-.9341,0;6.0695,1.3356,0;
Duplicates	CHEMBL5198164_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198164_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198164_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198164_p0.sdf