CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189544_t0 (2531633)

Formula C₂₇H₃₁N₃O₇S

MW 541.62

InChIKey HYLUVZXSCQBFOJ-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 38

Number_Rings 3

Number_Bonds 72

Rotat_Bonds 14

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 10

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.49

logP 5.2356

PSA 164.98

MR 143.512

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.61546

PM7_Total_Energy_ev -6534.15275

PM7_Electronic_Energy_ev -64494.98109

PM7_Dipole_Debye 7.45305

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.374

PM7_LUMO_Energy_ev -1.837

PM7_COSMO_Area_square_ang 505.82

PM7_COSMO_Volue_cubic_ang 633.56

PM7_Electron_Affinity_ev 1.837

PM7_Ionization_Energy_ev 9.374

PM7_Energy_Gap_ev 7.537

PM7_Global_Hardness_ev 3.7685

PM7_Global_Softness_ev 0.265357569324665

PM7_Chemical_Potential_ev -5.6055

PM7_Electronigativity_ev 5.6055

PM7_Back_Donation_Energy_ev -0.942125

PM7_Electrophilicity_ev 4.168983713679182

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

SMILES c1ccc(cc1)CC(C(CN(CC(C)C)S(=O)(=O)c2ccc(cc2)[N+](=O)[O-])O)NC(=O)c3ccccc3O

Canonical_SMILES CC(CN(S(=O)(=O)c1ccc(cc1)[N](=O)O)C[C@H]([C@@H](NC(=O)c1ccccc1O)Cc1ccccc1)O)C

InChI 1/C27H31N3O7S/c1-19(2)17-29(38(36,37)22-14-12-21(13-15-22)30(34)35)18-26(32)24(16-20-8-4-3-5-9-20)28-27(33)23-10-6-7-11-25(23)31/h3-15,19,24,26,31-32H,16-18H2,1-2H3,(H,28,33)/f/h28H

InChI_3D 1S/C27H32N3O7S/c1-19(2)17-29(38(36,37)22-14-12-21(13-15-22)30(34)35)18-26(32)24(16-20-8-4-3-5-9-20)28-27(33)23-10-6-7-11-25(23)31/h3-15,19,24,26,31-32H,16-18H2,1-2H3,(H,28,33)(H,34,35)/t24-,26+/m0/s1

AuxInfo 1/1/N:20,21,1,3,4,2,5,7,8,6,11,9,10,12,13,22,23,24,25,15,16,18,14,26,17,27,19,28,29,30,36,37,32,31,33,34,35,38/E:(1,2)(4,5)(8,9)(12,13)(14,15)(34,35)(36,37)/F:m/E:m/CRV:30.5,38.6/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;s5;d9;s10;d6;d7s8;s9d10;d11s14;s12d13;s14;;;s15;;;s20s21s23;s22;s24s26;s19s26;s23s24;s16;s30;d19;d30;;;s17;s27;s18s29d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s36;s37;/rC:;4.0001,3.0223,0;-.8675,.4975,0;.8675,.4975,0;4.5051,3.8854,0;3,3.0224,0;-.8675,1.5027,0;.8675,1.5027,0;2.6085,10.2681,0;3.476,8.7656,0;4.0051,4.7574,0;1.738,9.7655,0;2.6055,8.263,0;2.5,3.8944,0;0,2.0104,0;3.4731,9.7656,0;3,4.7663,0;1.732,8.7604,0;1.5,3.8944,0;-1.2321,9.6264,0;-2.5981,9.2604,0;0,3.7604,0;-.866,8.2604,0;0,6.7604,0;-1.7321,8.7604,0;0,4.7604,0;0,5.7604,0;1,4.7604,0;0,7.7604,0;4.3391,10.2656,0;5.2052,9.7656,0;1,3.0283,0;4.3391,11.2656,0;.366,9.1264,0;1.366,7.3944,0;2.5026,5.6338,0;-1,5.7604,0;.866,8.2604,0;0,-.5,0;4.2488,2.5886,0;-1.3001,.2469,0;1.3001,.2469,0;5.0051,3.8832,0;2.7494,2.5897,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.6092,10.7681,0;3.9094,8.5162,0;4.2577,5.189,0;1.3057,10.0168,0;2.607,7.763,0;-1.6651,9.8764,0;-.799,9.3764,0;-.9821,10.0594,0;-2.3481,9.6934,0;-2.8481,8.8274,0;-3.0311,9.5104,0;.5,3.7604,0;-.5,3.7604,0;-1.116,7.8274,0;-.616,8.6934,0;.5,6.7604,0;-.5,6.7604,0;-1.9821,8.3274,0;-.5,4.7604,0;.5,5.7604,0;1.25,5.1934,0;2.7538,6.0661,0;-1.25,6.1934,0;

Duplicates CHEMBL5189544_t0;CHEMBL5189544_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189544_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189544_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189544_t0.sdf

Formula	C₂₇H₃₁N₃O₇S
MW	541.62
InChIKey	HYLUVZXSCQBFOJ-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	38
Number_Rings	3
Number_Bonds	72
Rotat_Bonds	14
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	10
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.49
logP	5.2356
PSA	164.98
MR	143.512
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.61546
PM7_Total_Energy_ev	-6534.15275
PM7_Electronic_Energy_ev	-64494.98109
PM7_Dipole_Debye	7.45305
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.374
PM7_LUMO_Energy_ev	-1.837
PM7_COSMO_Area_square_ang	505.82
PM7_COSMO_Volue_cubic_ang	633.56
PM7_Electron_Affinity_ev	1.837
PM7_Ionization_Energy_ev	9.374
PM7_Energy_Gap_ev	7.537
PM7_Global_Hardness_ev	3.7685
PM7_Global_Softness_ev	0.265357569324665
PM7_Chemical_Potential_ev	-5.6055
PM7_Electronigativity_ev	5.6055
PM7_Back_Donation_Energy_ev	-0.942125
PM7_Electrophilicity_ev	4.168983713679182
OPENEYE_Name	~{N}-[(1~{S},2~{R})-1-benzyl-2-hydroxy-3-[isobutyl-(4-nitrophenyl)sulfonyl-amino]propyl]-2-hydroxy-benzamide
SMILES	c1ccc(cc1)CC(C(CN(CC(C)C)S(=O)(=O)c2ccc(cc2)[N+](=O)[O-])O)NC(=O)c3ccccc3O
Canonical_SMILES	CC(CN(S(=O)(=O)c1ccc(cc1)[N](=O)O)C[C@H]([C@@H](NC(=O)c1ccccc1O)Cc1ccccc1)O)C
InChI	1/C27H31N3O7S/c1-19(2)17-29(38(36,37)22-14-12-21(13-15-22)30(34)35)18-26(32)24(16-20-8-4-3-5-9-20)28-27(33)23-10-6-7-11-25(23)31/h3-15,19,24,26,31-32H,16-18H2,1-2H3,(H,28,33)/f/h28H
InChI_3D	1S/C27H32N3O7S/c1-19(2)17-29(38(36,37)22-14-12-21(13-15-22)30(34)35)18-26(32)24(16-20-8-4-3-5-9-20)28-27(33)23-10-6-7-11-25(23)31/h3-15,19,24,26,31-32H,16-18H2,1-2H3,(H,28,33)(H,34,35)/t24-,26+/m0/s1
AuxInfo	1/1/N:20,21,1,3,4,2,5,7,8,6,11,9,10,12,13,22,23,24,25,15,16,18,14,26,17,27,19,28,29,30,36,37,32,31,33,34,35,38/E:(1,2)(4,5)(8,9)(12,13)(14,15)(34,35)(36,37)/F:m/E:m/CRV:30.5,38.6/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;s5;d9;s10;d6;d7s8;s9d10;d11s14;s12d13;s14;;;s15;;;s20s21s23;s22;s24s26;s19s26;s23s24;s16;s30;d19;d30;;;s17;s27;s18s29d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s36;s37;/rC:;4.0001,3.0223,0;-.8675,.4975,0;.8675,.4975,0;4.5051,3.8854,0;3,3.0224,0;-.8675,1.5027,0;.8675,1.5027,0;2.6085,10.2681,0;3.476,8.7656,0;4.0051,4.7574,0;1.738,9.7655,0;2.6055,8.263,0;2.5,3.8944,0;0,2.0104,0;3.4731,9.7656,0;3,4.7663,0;1.732,8.7604,0;1.5,3.8944,0;-1.2321,9.6264,0;-2.5981,9.2604,0;0,3.7604,0;-.866,8.2604,0;0,6.7604,0;-1.7321,8.7604,0;0,4.7604,0;0,5.7604,0;1,4.7604,0;0,7.7604,0;4.3391,10.2656,0;5.2052,9.7656,0;1,3.0283,0;4.3391,11.2656,0;.366,9.1264,0;1.366,7.3944,0;2.5026,5.6338,0;-1,5.7604,0;.866,8.2604,0;0,-.5,0;4.2488,2.5886,0;-1.3001,.2469,0;1.3001,.2469,0;5.0051,3.8832,0;2.7494,2.5897,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.6092,10.7681,0;3.9094,8.5162,0;4.2577,5.189,0;1.3057,10.0168,0;2.607,7.763,0;-1.6651,9.8764,0;-.799,9.3764,0;-.9821,10.0594,0;-2.3481,9.6934,0;-2.8481,8.8274,0;-3.0311,9.5104,0;.5,3.7604,0;-.5,3.7604,0;-1.116,7.8274,0;-.616,8.6934,0;.5,6.7604,0;-.5,6.7604,0;-1.9821,8.3274,0;-.5,4.7604,0;.5,5.7604,0;1.25,5.1934,0;2.7538,6.0661,0;-1.25,6.1934,0;
Duplicates	CHEMBL5189544_t0;CHEMBL5189544_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189544_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189544_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189544_t0.sdf