CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192084 (2534452)

Formula C₂₈H₃₃FN₂O₆S

MW 544.64

InChIKey HDRCEUHEZPWFNE-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 38

Number_Rings 3

Number_Bonds 73

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.18

logP 5.0605

PSA 124.55

MR 142.72

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -251.92949

PM7_Total_Energy_ev -6671.1887

PM7_Electronic_Energy_ev -64977.22197

PM7_Dipole_Debye 8.51896

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.277

PM7_LUMO_Energy_ev -0.848

PM7_COSMO_Area_square_ang 517.15

PM7_COSMO_Volue_cubic_ang 637.92

PM7_Electron_Affinity_ev 0.848

PM7_Ionization_Energy_ev 9.277

PM7_Energy_Gap_ev 8.429

PM7_Global_Hardness_ev 4.2145

PM7_Global_Softness_ev 0.23727607070826906

PM7_Chemical_Potential_ev -5.0625

PM7_Electronigativity_ev 5.0625

PM7_Back_Donation_Energy_ev -1.053625

PM7_Electrophilicity_ev 3.0405630857752994

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

SMILES c1ccc(cc1)CC(C(CN(CC(C)C)S(=O)(=O)c2ccc(cc2)F)O)NC(=O)c3ccc(cc3O)OC

Canonical_SMILES COc1ccc(c(c1)O)C(=O)N[C@H]([C@@H](CN(S(=O)(=O)c1ccc(cc1)F)CC(C)C)O)Cc1ccccc1

InChI 1/C28H33FN2O6S/c1-19(2)17-31(38(35,36)23-12-9-21(29)10-13-23)18-27(33)25(15-20-7-5-4-6-8-20)30-28(34)24-14-11-22(37-3)16-26(24)32/h4-14,16,19,25,27,32-33H,15,17-18H2,1-3H3,(H,30,34)/f/h30H

InChI_3D 1S/C28H33FN2O6S/c1-19(2)17-31(38(35,36)23-12-9-21(29)10-13-23)18-27(33)25(15-20-7-5-4-6-8-20)30-28(34)24-14-11-22(37-3)16-26(24)32/h4-14,16,19,25,27,32-33H,15,17-18H2,1-3H3,(H,30,34)/t25-,27+/m0/s1

AuxInfo 1/1/N:20,21,22,1,2,3,5,6,8,9,7,10,11,4,23,12,24,25,26,14,17,15,18,13,27,16,28,19,37,29,30,34,35,31,32,33,36,38/E:(1,2)(5,6)(7,8)(9,10)(12,13)(35,36)/F:m/E:m/CRV:38.6/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;d8;s9;;s4;d5s6;s7d12;s12d13;s8d9;s10d11;s13;;;;s14;;;s20s21s24;s23;s25s27;s19s27;s24s25;d19;;;s16;s28;s15s22;s17;s18s30d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s34;s35;/rC:;-.8675,.4975,0;.8675,.4975,0;3,3.0224,0;-.8675,1.5027,0;.8675,1.5027,0;4.0001,3.0223,0;2.6085,10.2681,0;3.476,8.7656,0;1.738,9.7655,0;2.6055,8.263,0;4.0051,4.7574,0;2.5,3.8944,0;0,2.0104,0;4.5051,3.8854,0;3,4.7663,0;3.4731,9.7656,0;1.732,8.7604,0;1.5,3.8944,0;-1.2321,9.6264,0;-2.5981,9.2604,0;6.0089,4.7448,0;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;1,3.0283,0;.366,9.1264,0;1.366,7.3944,0;2.5026,5.6338,0;-1,5.7604,0;5.5051,3.881,0;4.3391,10.2656,0;.866,8.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;2.7494,2.5897,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.2488,2.5886,0;2.6092,10.7681,0;3.9094,8.5162,0;1.3057,10.0168,0;2.607,7.763,0;4.2577,5.189,0;-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;5.577,4.9967,0;6.4408,4.4929,0;6.2608,5.1768,0;.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 CHEMBL5192084

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192084.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192084.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192084.sdf

Formula	C₂₈H₃₃FN₂O₆S
MW	544.64
InChIKey	HDRCEUHEZPWFNE-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	38
Number_Rings	3
Number_Bonds	73
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.18
logP	5.0605
PSA	124.55
MR	142.72
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-251.92949
PM7_Total_Energy_ev	-6671.1887
PM7_Electronic_Energy_ev	-64977.22197
PM7_Dipole_Debye	8.51896
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.277
PM7_LUMO_Energy_ev	-0.848
PM7_COSMO_Area_square_ang	517.15
PM7_COSMO_Volue_cubic_ang	637.92
PM7_Electron_Affinity_ev	0.848
PM7_Ionization_Energy_ev	9.277
PM7_Energy_Gap_ev	8.429
PM7_Global_Hardness_ev	4.2145
PM7_Global_Softness_ev	0.23727607070826906
PM7_Chemical_Potential_ev	-5.0625
PM7_Electronigativity_ev	5.0625
PM7_Back_Donation_Energy_ev	-1.053625
PM7_Electrophilicity_ev	3.0405630857752994
OPENEYE_Name	~{N}-[(1~{S},2~{R})-1-benzyl-3-[(4-fluorophenyl)sulfonyl-isobutyl-amino]-2-hydroxy-propyl]-2-hydroxy-4-methoxy-benzamide
SMILES	c1ccc(cc1)CC(C(CN(CC(C)C)S(=O)(=O)c2ccc(cc2)F)O)NC(=O)c3ccc(cc3O)OC
Canonical_SMILES	COc1ccc(c(c1)O)C(=O)N[C@H]([C@@H](CN(S(=O)(=O)c1ccc(cc1)F)CC(C)C)O)Cc1ccccc1
InChI	1/C28H33FN2O6S/c1-19(2)17-31(38(35,36)23-12-9-21(29)10-13-23)18-27(33)25(15-20-7-5-4-6-8-20)30-28(34)24-14-11-22(37-3)16-26(24)32/h4-14,16,19,25,27,32-33H,15,17-18H2,1-3H3,(H,30,34)/f/h30H
InChI_3D	1S/C28H33FN2O6S/c1-19(2)17-31(38(35,36)23-12-9-21(29)10-13-23)18-27(33)25(15-20-7-5-4-6-8-20)30-28(34)24-14-11-22(37-3)16-26(24)32/h4-14,16,19,25,27,32-33H,15,17-18H2,1-3H3,(H,30,34)/t25-,27+/m0/s1
AuxInfo	1/1/N:20,21,22,1,2,3,5,6,8,9,7,10,11,4,23,12,24,25,26,14,17,15,18,13,27,16,28,19,37,29,30,34,35,31,32,33,36,38/E:(1,2)(5,6)(7,8)(9,10)(12,13)(35,36)/F:m/E:m/CRV:38.6/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;d8;s9;;s4;d5s6;s7d12;s12d13;s8d9;s10d11;s13;;;;s14;;;s20s21s24;s23;s25s27;s19s27;s24s25;d19;;;s16;s28;s15s22;s17;s18s30d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s34;s35;/rC:;-.8675,.4975,0;.8675,.4975,0;3,3.0224,0;-.8675,1.5027,0;.8675,1.5027,0;4.0001,3.0223,0;2.6085,10.2681,0;3.476,8.7656,0;1.738,9.7655,0;2.6055,8.263,0;4.0051,4.7574,0;2.5,3.8944,0;0,2.0104,0;4.5051,3.8854,0;3,4.7663,0;3.4731,9.7656,0;1.732,8.7604,0;1.5,3.8944,0;-1.2321,9.6264,0;-2.5981,9.2604,0;6.0089,4.7448,0;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;1,3.0283,0;.366,9.1264,0;1.366,7.3944,0;2.5026,5.6338,0;-1,5.7604,0;5.5051,3.881,0;4.3391,10.2656,0;.866,8.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;2.7494,2.5897,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.2488,2.5886,0;2.6092,10.7681,0;3.9094,8.5162,0;1.3057,10.0168,0;2.607,7.763,0;4.2577,5.189,0;-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;5.577,4.9967,0;6.4408,4.4929,0;6.2608,5.1768,0;.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	CHEMBL5192084
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192084.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192084.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192084.sdf