CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198933 (2541886)

Formula C₂₇H₃₁FN₂O₅S

MW 514.61

InChIKey OQURVQJQHPUEPV-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 69

Rotat_Bonds 14

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.32

logP 5.0519

PSA 115.32

MR 136.228

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -206.64759

PM7_Total_Energy_ev -6226.04714

PM7_Electronic_Energy_ev -59955.93255

PM7_Dipole_Debye 9.46995

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.14

PM7_LUMO_Energy_ev -0.825

PM7_COSMO_Area_square_ang 484.76

PM7_COSMO_Volue_cubic_ang 609.86

PM7_Electron_Affinity_ev 0.825

PM7_Ionization_Energy_ev 9.14

PM7_Energy_Gap_ev 8.315

PM7_Global_Hardness_ev 4.1575

PM7_Global_Softness_ev 0.24052916416115455

PM7_Chemical_Potential_ev -4.9825

PM7_Electronigativity_ev 4.9825

PM7_Back_Donation_Energy_ev -1.039375

PM7_Electrophilicity_ev 2.985605081178593

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

SMILES c1ccc(cc1)CC(C(CN(CC(C)C)S(=O)(=O)c2ccc(cc2)F)O)NC(=O)c3ccccc3O

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

InChI 1/C27H31FN2O5S/c1-19(2)17-30(36(34,35)22-14-12-21(28)13-15-22)18-26(32)24(16-20-8-4-3-5-9-20)29-27(33)23-10-6-7-11-25(23)31/h3-15,19,24,26,31-32H,16-18H2,1-2H3,(H,29,33)/f/h29H

InChI_3D 1S/C27H31FN2O5S/c1-19(2)17-30(36(34,35)22-14-12-21(28)13-15-22)18-26(32)24(16-20-8-4-3-5-9-20)29-27(33)23-10-6-7-11-25(23)31/h3-15,19,24,26,31-32H,16-18H2,1-2H3,(H,29,33)/t24-,26+/m0/s1

AuxInfo 1/1/N:20,21,1,3,4,2,5,7,8,6,9,10,11,12,13,22,23,24,25,15,17,18,14,26,16,27,19,35,28,29,33,34,30,31,32,36/E:(1,2)(4,5)(8,9)(12,13)(14,15)(34,35)/F:m/E:m/CRV:36.6/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;;d10;s11;d6;d7s8;d9s14;s10d11;s12d13;s14;;;s15;;;s20s21s23;s22;s24s26;s19s26;s23s24;d19;;;s16;s27;s17;s18s29d31d32;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;s33;s34;/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;4.0051,4.7574,0;2.6085,10.2681,0;3.476,8.7656,0;1.738,9.7655,0;2.6055,8.263,0;2.5,3.8944,0;0,2.0104,0;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;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;4.3391,10.2656,0;.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;4.2577,5.189,0;2.6092,10.7681,0;3.9094,8.5162,0;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 CHEMBL5198933

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198933.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198933.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198933.sdf

Formula	C₂₇H₃₁FN₂O₅S
MW	514.61
InChIKey	OQURVQJQHPUEPV-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	69
Rotat_Bonds	14
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.32
logP	5.0519
PSA	115.32
MR	136.228
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-206.64759
PM7_Total_Energy_ev	-6226.04714
PM7_Electronic_Energy_ev	-59955.93255
PM7_Dipole_Debye	9.46995
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.14
PM7_LUMO_Energy_ev	-0.825
PM7_COSMO_Area_square_ang	484.76
PM7_COSMO_Volue_cubic_ang	609.86
PM7_Electron_Affinity_ev	0.825
PM7_Ionization_Energy_ev	9.14
PM7_Energy_Gap_ev	8.315
PM7_Global_Hardness_ev	4.1575
PM7_Global_Softness_ev	0.24052916416115455
PM7_Chemical_Potential_ev	-4.9825
PM7_Electronigativity_ev	4.9825
PM7_Back_Donation_Energy_ev	-1.039375
PM7_Electrophilicity_ev	2.985605081178593
OPENEYE_Name	~{N}-[(1~{S},2~{R})-1-benzyl-3-[(4-fluorophenyl)sulfonyl-isobutyl-amino]-2-hydroxy-propyl]-2-hydroxy-benzamide
SMILES	c1ccc(cc1)CC(C(CN(CC(C)C)S(=O)(=O)c2ccc(cc2)F)O)NC(=O)c3ccccc3O
Canonical_SMILES	CC(CN(S(=O)(=O)c1ccc(cc1)F)C[C@H]([C@@H](NC(=O)c1ccccc1O)Cc1ccccc1)O)C
InChI	1/C27H31FN2O5S/c1-19(2)17-30(36(34,35)22-14-12-21(28)13-15-22)18-26(32)24(16-20-8-4-3-5-9-20)29-27(33)23-10-6-7-11-25(23)31/h3-15,19,24,26,31-32H,16-18H2,1-2H3,(H,29,33)/f/h29H
InChI_3D	1S/C27H31FN2O5S/c1-19(2)17-30(36(34,35)22-14-12-21(28)13-15-22)18-26(32)24(16-20-8-4-3-5-9-20)29-27(33)23-10-6-7-11-25(23)31/h3-15,19,24,26,31-32H,16-18H2,1-2H3,(H,29,33)/t24-,26+/m0/s1
AuxInfo	1/1/N:20,21,1,3,4,2,5,7,8,6,9,10,11,12,13,22,23,24,25,15,17,18,14,26,16,27,19,35,28,29,33,34,30,31,32,36/E:(1,2)(4,5)(8,9)(12,13)(14,15)(34,35)/F:m/E:m/CRV:36.6/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;;d10;s11;d6;d7s8;d9s14;s10d11;s12d13;s14;;;s15;;;s20s21s23;s22;s24s26;s19s26;s23s24;d19;;;s16;s27;s17;s18s29d31d32;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;s33;s34;/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;4.0051,4.7574,0;2.6085,10.2681,0;3.476,8.7656,0;1.738,9.7655,0;2.6055,8.263,0;2.5,3.8944,0;0,2.0104,0;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;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;4.3391,10.2656,0;.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;4.2577,5.189,0;2.6092,10.7681,0;3.9094,8.5162,0;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	CHEMBL5198933
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198933.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198933.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198933.sdf