CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194449_p0 (2537058)

Formula C₂₆H₃₇N₃O₆S

MW 519.65

InChIKey DSOQZNLSHRCXAM-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 75

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 1.83

logP 3.2192

PSA 125.58

MR 140.946

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -211.72519

PM7_Total_Energy_ev -6199.78249

PM7_Electronic_Energy_ev -62629.10086

PM7_Dipole_Debye 10.45546

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.015

PM7_LUMO_Energy_ev -0.315

PM7_COSMO_Area_square_ang 503.49

PM7_COSMO_Volue_cubic_ang 620.43

PM7_Electron_Affinity_ev 0.315

PM7_Ionization_Energy_ev 9.015

PM7_Energy_Gap_ev 8.7

PM7_Global_Hardness_ev 4.35

PM7_Global_Softness_ev 0.22988505747126436

PM7_Chemical_Potential_ev -4.665

PM7_Electronigativity_ev 4.665

PM7_Back_Donation_Energy_ev -1.0875

PM7_Electrophilicity_ev 2.501405172413793

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

SMILES c1ccc(cc1)CC(C(CN(CC(C)C)S(=O)(=O)c2ccc(cc2)OC)O)NC(=O)C3CNCCO3

Canonical_SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@H]([C@H](Cc1ccccc1)NC(=O)[C@H]1CNCCO1)O)CC(C)C

InChI 1/C26H37N3O6S/c1-19(2)17-29(36(32,33)22-11-9-21(34-3)10-12-22)18-24(30)23(15-20-7-5-4-6-8-20)28-26(31)25-16-27-13-14-35-25/h4-12,19,23-25,27,30H,13-18H2,1-3H3,(H,28,31)/f/h28H

InChI_3D 1S/C26H37N3O6S/c1-19(2)17-29(36(32,33)22-11-9-21(34-3)10-12-22)18-24(30)23(15-20-7-5-4-6-8-20)28-26(31)25-16-27-13-14-35-25/h4-12,19,23-25,27,30H,13-18H2,1-3H3,(H,28,31)/t23-,24+,25+/m0/s1

AuxInfo 1/1/N:18,19,20,1,2,3,4,5,6,7,8,9,14,16,21,15,22,23,24,10,11,12,25,26,17,13,27,28,29,34,30,31,32,35,33,36/E:(1,2)(5,6)(7,8)(9,10)(11,12)(32,33)/F:m/E:m/CRV:36.6/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;s14;s13s15;;;;s10;;;s18s19s22;s21;s23s25;s14s15;s13s25;s22s23;d13;;;s16s17;s26;s11s20;s12s29d31d32;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;s34;/rC:6.2535,2.0047,0;5.4868,1.3627,0;6.0866,2.9907,0;4.5436,1.7102,0;5.1434,3.3382,0;-4.2833,3.1069,0;-3.1733,1.7734,0;-3.5107,3.75,0;-2.4007,2.4165,0;4.3671,2.6997,0;-4.1106,2.1219,0;-2.5655,3.4081,0;2.0807,1.9435,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-.3824,6.8283,0;-1.5377,7.644,0;-5.8175,1.8278,0;2.725,3.3047,0;-1.1981,5.6731,0;-.09,4.3419,0;-1.3679,6.6586,0;1.7867,3.6504,0;.8483,3.9962,0;.8675,-.4975,0;1.4409,2.7121,0;-1.0284,4.6876,0;3.0662,2.1133,0;-2.4367,4.8164,0;-1.1572,3.2793,0;.8675,1.5129,0;1.194,4.9345,0;-4.8792,1.4821,0;-1.7969,4.0478,0;6.7227,1.8319,0;5.5724,.8701,0;6.4714,3.31,0;4.1602,1.3892,0;5.06,3.8312,0;-4.7527,3.2791,0;-3.0891,1.2805,0;-3.597,4.2425,0;-1.932,2.2423,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;2.2272,.9174,0;-.2975,6.3356,0;-.4673,7.3211,0;.1103,6.9132,0;-1.0449,7.7289,0;-2.0304,7.5592,0;-1.6226,8.1368,0;-5.6447,2.297,0;-6.2867,2.0007,0;-5.9904,1.3586,0;2.5521,2.8356,0;2.8979,3.7739,0;-.7054,5.758,0;-1.6909,5.5882,0;-.2629,3.8727,0;.0828,4.811,0;-1.8606,6.5737,0;1.9595,4.1196,0;.6755,3.527,0;.8675,-.9975,0;.9482,2.6272,0;.8741,5.3188,0;

Duplicates CHEMBL5194449_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194449_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194449_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194449_p0.sdf

Formula	C₂₆H₃₇N₃O₆S
MW	519.65
InChIKey	DSOQZNLSHRCXAM-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	75
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	1.83
logP	3.2192
PSA	125.58
MR	140.946
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-211.72519
PM7_Total_Energy_ev	-6199.78249
PM7_Electronic_Energy_ev	-62629.10086
PM7_Dipole_Debye	10.45546
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.015
PM7_LUMO_Energy_ev	-0.315
PM7_COSMO_Area_square_ang	503.49
PM7_COSMO_Volue_cubic_ang	620.43
PM7_Electron_Affinity_ev	0.315
PM7_Ionization_Energy_ev	9.015
PM7_Energy_Gap_ev	8.7
PM7_Global_Hardness_ev	4.35
PM7_Global_Softness_ev	0.22988505747126436
PM7_Chemical_Potential_ev	-4.665
PM7_Electronigativity_ev	4.665
PM7_Back_Donation_Energy_ev	-1.0875
PM7_Electrophilicity_ev	2.501405172413793
OPENEYE_Name	(2~{R})-~{N}-[(1~{S},2~{R})-1-benzyl-2-hydroxy-3-[isobutyl-(4-methoxyphenyl)sulfonyl-amino]propyl]morpholine-2-carboxamide
SMILES	c1ccc(cc1)CC(C(CN(CC(C)C)S(=O)(=O)c2ccc(cc2)OC)O)NC(=O)C3CNCCO3
Canonical_SMILES	COc1ccc(cc1)S(=O)(=O)N(C[C@H]([C@H](Cc1ccccc1)NC(=O)[C@H]1CNCCO1)O)CC(C)C
InChI	1/C26H37N3O6S/c1-19(2)17-29(36(32,33)22-11-9-21(34-3)10-12-22)18-24(30)23(15-20-7-5-4-6-8-20)28-26(31)25-16-27-13-14-35-25/h4-12,19,23-25,27,30H,13-18H2,1-3H3,(H,28,31)/f/h28H
InChI_3D	1S/C26H37N3O6S/c1-19(2)17-29(36(32,33)22-11-9-21(34-3)10-12-22)18-24(30)23(15-20-7-5-4-6-8-20)28-26(31)25-16-27-13-14-35-25/h4-12,19,23-25,27,30H,13-18H2,1-3H3,(H,28,31)/t23-,24+,25+/m0/s1
AuxInfo	1/1/N:18,19,20,1,2,3,4,5,6,7,8,9,14,16,21,15,22,23,24,10,11,12,25,26,17,13,27,28,29,34,30,31,32,35,33,36/E:(1,2)(5,6)(7,8)(9,10)(11,12)(32,33)/F:m/E:m/CRV:36.6/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;s14;s13s15;;;;s10;;;s18s19s22;s21;s23s25;s14s15;s13s25;s22s23;d13;;;s16s17;s26;s11s20;s12s29d31d32;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;s34;/rC:6.2535,2.0047,0;5.4868,1.3627,0;6.0866,2.9907,0;4.5436,1.7102,0;5.1434,3.3382,0;-4.2833,3.1069,0;-3.1733,1.7734,0;-3.5107,3.75,0;-2.4007,2.4165,0;4.3671,2.6997,0;-4.1106,2.1219,0;-2.5655,3.4081,0;2.0807,1.9435,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-.3824,6.8283,0;-1.5377,7.644,0;-5.8175,1.8278,0;2.725,3.3047,0;-1.1981,5.6731,0;-.09,4.3419,0;-1.3679,6.6586,0;1.7867,3.6504,0;.8483,3.9962,0;.8675,-.4975,0;1.4409,2.7121,0;-1.0284,4.6876,0;3.0662,2.1133,0;-2.4367,4.8164,0;-1.1572,3.2793,0;.8675,1.5129,0;1.194,4.9345,0;-4.8792,1.4821,0;-1.7969,4.0478,0;6.7227,1.8319,0;5.5724,.8701,0;6.4714,3.31,0;4.1602,1.3892,0;5.06,3.8312,0;-4.7527,3.2791,0;-3.0891,1.2805,0;-3.597,4.2425,0;-1.932,2.2423,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;2.2272,.9174,0;-.2975,6.3356,0;-.4673,7.3211,0;.1103,6.9132,0;-1.0449,7.7289,0;-2.0304,7.5592,0;-1.6226,8.1368,0;-5.6447,2.297,0;-6.2867,2.0007,0;-5.9904,1.3586,0;2.5521,2.8356,0;2.8979,3.7739,0;-.7054,5.758,0;-1.6909,5.5882,0;-.2629,3.8727,0;.0828,4.811,0;-1.8606,6.5737,0;1.9595,4.1196,0;.6755,3.527,0;.8675,-.9975,0;.9482,2.6272,0;.8741,5.3188,0;
Duplicates	CHEMBL5194449_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194449_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194449_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194449_p0.sdf