CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187891_p7 (2529833)

Formula C₂₆H₃₈N₄O₇S

MW 550.67

InChIKey HCAVGHDRKMDXHM-RWQVFKJVNA-O

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 38

Number_Rings 3

Number_Bonds 79

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 11

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 0.33

logP 3.9089

PSA 162.42

MR 146.926

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -192.60247

PM7_Total_Energy_ev -6691.94821

PM7_Electronic_Energy_ev -71849.39632

PM7_Dipole_Debye 12.25535

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.523

PM7_LUMO_Energy_ev -0.157

PM7_COSMO_Area_square_ang 473.17

PM7_COSMO_Volue_cubic_ang 659.11

PM7_Electron_Affinity_ev 0.157

PM7_Ionization_Energy_ev 7.523

PM7_Energy_Gap_ev 7.366

PM7_Global_Hardness_ev 3.683

PM7_Global_Softness_ev 0.27151778441487917

PM7_Chemical_Potential_ev -3.84

PM7_Electronigativity_ev 3.84

PM7_Back_Donation_Energy_ev -0.92075

PM7_Electrophilicity_ev 2.001846320934021

OPENEYE_Name [(2~{R})-morpholin-4-ium-2-yl]methyl ~{N}-[(1~{S},2~{R})-1-benzyl-2-hydroxy-3-[isobutyl-[4-(oxidoamino)phenyl]sulfonyl-amino]propyl]carbamate

SMILES c1ccc(cc1)CC(C(CN(CC(C)C)S(=O)(=O)c2ccc(cc2)N[O-])O)NC(=O)OCC3C[NH2+]CCO3

Canonical_SMILES ONc1ccc(cc1)S(=O)(=O)N(C[C@H]([C@H](Cc1ccccc1)NC(=O)OC[C@H]1C[NH2+]CCO1)O)CC(C)C

InChI 1/C26H37N4O7S/c1-19(2)16-30(38(34,35)23-10-8-21(29-33)9-11-23)17-25(31)24(14-20-6-4-3-5-7-20)28-26(32)37-18-22-15-27-12-13-36-22/h3-11,19,22,24-25,27,29,31H,12-18H2,1-2H3,(H,28,32)/q-1/p+1/fC26H38N4O7S/h27-28H/q

InChI_3D 1S/C26H38N4O7S/c1-19(2)16-30(38(34,35)23-10-8-21(29-33)9-11-23)17-25(31)24(14-20-6-4-3-5-7-20)28-26(32)37-18-22-15-27-12-13-36-22/h3-11,19,22,24-25,27,29,31,33H,12-18H2,1-2H3,(H,28,32)/p+1/t22-,24+,25-/m1/s1

AuxInfo 1/1/N:18,19,1,2,3,4,5,6,7,8,9,14,16,20,15,22,23,21,24,10,11,17,12,25,26,13,27,29,28,30,35,31,36,32,33,34,37,38/E:(1,2)(4,5)(6,7)(8,9)(10,11)(34,35)/F:m/E:m/CRV:33-1,38.6/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOOO-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;s14;s15;;;s10;s17;;;s18s19s22;s20;s23s25;s14s15;s11;s13s25;s22s23;d13;;;s16s17;s26;s28;s13s21;s12s30d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s29;s35;s27;/rC:5.718,-1.4993,0;4.7787,-1.1563,0;6.4885,-.8618,0;4.608,-.1657,0;6.3178,.1288,0;1.5315,7.4378,0;.9316,5.8098,0;2.4747,7.0903,0;1.8749,5.4622,0;5.3767,.4819,0;.7647,6.7958,0;2.6512,6.1007,0;3.4119,3.0517,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;5.4252,7.4574,0;6.8335,7.3286,0;5.2069,1.4674,0;2.0807,1.9435,0;5.2964,6.0491,0;4.6976,4.4238,0;6.065,6.6888,0;5.0372,2.4529,0;4.8674,3.4383,0;.8675,-.4975,0;-.1736,7.1415,0;4.0517,2.2831,0;4.5278,5.4093,0;3.7576,3.99,0;3.9352,6.6934,0;3.2438,4.8167,0;.8675,1.5129,0;5.8529,3.6081,0;-.9422,6.5017,0;2.4264,2.8819,0;3.5895,5.755,0;5.8029,-1.9921,0;4.3948,-1.4768,0;6.9574,-1.0353,0;4.1383,.0058,0;6.703,.4476,0;1.4459,7.9304,0;.5469,5.4904,0;2.858,7.4113,0;1.9583,4.9693,0;-.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;5.0409,7.1375,0;5.8095,7.7773,0;5.1053,7.8417,0;7.1534,6.9443,0;6.5137,7.7129,0;7.2178,7.6485,0;4.7142,1.3825,0;5.6997,1.5523,0;2.5499,1.7707,0;1.6115,2.1164,0;5.6163,5.6648,0;4.9765,6.4334,0;5.1904,4.5087,0;4.2049,4.3389,0;6.3849,6.3046,0;5.5299,2.5377,0;4.3746,3.3535,0;1.1885,-.8808,0;-.2585,7.6342,0;3.8788,1.8139,0;6.0257,4.0773,0;.5465,-.8808,0;

Duplicates CHEMBL5187891_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187891_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187891_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187891_p7.sdf

Formula	C₂₆H₃₈N₄O₇S
MW	550.67
InChIKey	HCAVGHDRKMDXHM-RWQVFKJVNA-O
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	38
Number_Rings	3
Number_Bonds	79
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	11
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	0.33
logP	3.9089
PSA	162.42
MR	146.926
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-192.60247
PM7_Total_Energy_ev	-6691.94821
PM7_Electronic_Energy_ev	-71849.39632
PM7_Dipole_Debye	12.25535
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.523
PM7_LUMO_Energy_ev	-0.157
PM7_COSMO_Area_square_ang	473.17
PM7_COSMO_Volue_cubic_ang	659.11
PM7_Electron_Affinity_ev	0.157
PM7_Ionization_Energy_ev	7.523
PM7_Energy_Gap_ev	7.366
PM7_Global_Hardness_ev	3.683
PM7_Global_Softness_ev	0.27151778441487917
PM7_Chemical_Potential_ev	-3.84
PM7_Electronigativity_ev	3.84
PM7_Back_Donation_Energy_ev	-0.92075
PM7_Electrophilicity_ev	2.001846320934021
OPENEYE_Name	[(2~{R})-morpholin-4-ium-2-yl]methyl ~{N}-[(1~{S},2~{R})-1-benzyl-2-hydroxy-3-[isobutyl-[4-(oxidoamino)phenyl]sulfonyl-amino]propyl]carbamate
SMILES	c1ccc(cc1)CC(C(CN(CC(C)C)S(=O)(=O)c2ccc(cc2)N[O-])O)NC(=O)OCC3C[NH2+]CCO3
Canonical_SMILES	ONc1ccc(cc1)S(=O)(=O)N(C[C@H]([C@H](Cc1ccccc1)NC(=O)OC[C@H]1C[NH2+]CCO1)O)CC(C)C
InChI	1/C26H37N4O7S/c1-19(2)16-30(38(34,35)23-10-8-21(29-33)9-11-23)17-25(31)24(14-20-6-4-3-5-7-20)28-26(32)37-18-22-15-27-12-13-36-22/h3-11,19,22,24-25,27,29,31H,12-18H2,1-2H3,(H,28,32)/q-1/p+1/fC26H38N4O7S/h27-28H/q
InChI_3D	1S/C26H38N4O7S/c1-19(2)16-30(38(34,35)23-10-8-21(29-33)9-11-23)17-25(31)24(14-20-6-4-3-5-7-20)28-26(32)37-18-22-15-27-12-13-36-22/h3-11,19,22,24-25,27,29,31,33H,12-18H2,1-2H3,(H,28,32)/p+1/t22-,24+,25-/m1/s1
AuxInfo	1/1/N:18,19,1,2,3,4,5,6,7,8,9,14,16,20,15,22,23,21,24,10,11,17,12,25,26,13,27,29,28,30,35,31,36,32,33,34,37,38/E:(1,2)(4,5)(6,7)(8,9)(10,11)(34,35)/F:m/E:m/CRV:33-1,38.6/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOOO-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;s14;s15;;;s10;s17;;;s18s19s22;s20;s23s25;s14s15;s11;s13s25;s22s23;d13;;;s16s17;s26;s28;s13s21;s12s30d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s29;s35;s27;/rC:5.718,-1.4993,0;4.7787,-1.1563,0;6.4885,-.8618,0;4.608,-.1657,0;6.3178,.1288,0;1.5315,7.4378,0;.9316,5.8098,0;2.4747,7.0903,0;1.8749,5.4622,0;5.3767,.4819,0;.7647,6.7958,0;2.6512,6.1007,0;3.4119,3.0517,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;5.4252,7.4574,0;6.8335,7.3286,0;5.2069,1.4674,0;2.0807,1.9435,0;5.2964,6.0491,0;4.6976,4.4238,0;6.065,6.6888,0;5.0372,2.4529,0;4.8674,3.4383,0;.8675,-.4975,0;-.1736,7.1415,0;4.0517,2.2831,0;4.5278,5.4093,0;3.7576,3.99,0;3.9352,6.6934,0;3.2438,4.8167,0;.8675,1.5129,0;5.8529,3.6081,0;-.9422,6.5017,0;2.4264,2.8819,0;3.5895,5.755,0;5.8029,-1.9921,0;4.3948,-1.4768,0;6.9574,-1.0353,0;4.1383,.0058,0;6.703,.4476,0;1.4459,7.9304,0;.5469,5.4904,0;2.858,7.4113,0;1.9583,4.9693,0;-.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;5.0409,7.1375,0;5.8095,7.7773,0;5.1053,7.8417,0;7.1534,6.9443,0;6.5137,7.7129,0;7.2178,7.6485,0;4.7142,1.3825,0;5.6997,1.5523,0;2.5499,1.7707,0;1.6115,2.1164,0;5.6163,5.6648,0;4.9765,6.4334,0;5.1904,4.5087,0;4.2049,4.3389,0;6.3849,6.3046,0;5.5299,2.5377,0;4.3746,3.3535,0;1.1885,-.8808,0;-.2585,7.6342,0;3.8788,1.8139,0;6.0257,4.0773,0;.5465,-.8808,0;
Duplicates	CHEMBL5187891_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187891_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187891_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187891_p7.sdf