CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197889 (2540793)

Formula C₂₉H₃₅FN₂O₇S

MW 574.66

InChIKey MSPPAVSUTLYGPE-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 40

Number_Rings 3

Number_Bonds 77

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.26

logP 5.0691

PSA 133.78

MR 149.212

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -279.66646

PM7_Total_Energy_ev -7115.65789

PM7_Electronic_Energy_ev -71319.97402

PM7_Dipole_Debye 9.60777

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.826

PM7_LUMO_Energy_ev -0.733

PM7_COSMO_Area_square_ang 540.55

PM7_COSMO_Volue_cubic_ang 668.48

PM7_Electron_Affinity_ev 0.733

PM7_Ionization_Energy_ev 8.826

PM7_Energy_Gap_ev 8.093

PM7_Global_Hardness_ev 4.0465

PM7_Global_Softness_ev 0.24712714691708884

PM7_Chemical_Potential_ev -4.7795

PM7_Electronigativity_ev 4.7795

PM7_Back_Donation_Energy_ev -1.011625

PM7_Electrophilicity_ev 2.8226393488199677

OPENEYE_Name ~{N}-[(1~{S},2~{R})-1-benzyl-3-[(4-fluorophenyl)sulfonyl-isobutyl-amino]-2-hydroxy-propyl]-2-hydroxy-4,5-dimethoxy-benzamide

SMILES c1ccc(cc1)CC(C(CN(CC(C)C)S(=O)(=O)c2ccc(cc2)F)O)NC(=O)c3cc(c(cc3O)OC)OC

Canonical_SMILES COc1cc(C(=O)N[C@H]([C@@H](CN(S(=O)(=O)c2ccc(cc2)F)CC(C)C)O)Cc2ccccc2)c(cc1OC)O

InChI 1/C29H35FN2O7S/c1-19(2)17-32(40(36,37)22-12-10-21(30)11-13-22)18-26(34)24(14-20-8-6-5-7-9-20)31-29(35)23-15-27(38-3)28(39-4)16-25(23)33/h5-13,15-16,19,24,26,33-34H,14,17-18H2,1-4H3,(H,31,35)/f/h31H

InChI_3D 1S/C29H35FN2O7S/c1-19(2)17-32(40(36,37)22-12-10-21(30)11-13-22)18-26(34)24(14-20-8-6-5-7-9-20)31-29(35)23-15-27(38-3)28(39-4)16-25(23)33/h5-13,15-16,19,24,26,33-34H,14,17-18H2,1-4H3,(H,31,35)/t24-,26+/m0/s1

AuxInfo 1/1/N:20,21,22,23,1,2,3,4,5,6,7,8,9,24,10,11,25,26,27,13,17,18,12,28,15,29,14,16,19,39,30,31,35,36,32,33,34,37,38,40/E:(1,2)(6,7)(8,9)(10,11)(12,13)(36,37)/F:m/E:m/CRV:40.6/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d10;d4s5;s10;d11s12;s11d14;s6d7;s8d9;s12;;;;;s13;;;s20s21s25;s24;s26s28;s19s28;s25s26;d19;;;s15;s29;s14s22;s16s23;s17;s18s31d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s35;s36;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.6085,10.2681,0;3.476,8.7656,0;1.738,9.7655,0;2.6055,8.263,0;2.9975,4.7619,0;4.0027,3.0269,0;2.5,3.8944,0;0,2.0104,0;4.0027,4.7619,0;2.9975,3.0269,0;4.5104,3.8944,0;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;3.9976,6.4939,0;6.0104,3.0283,0;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;2.4962,2.1616,0;-1,5.7604,0;4.5001,5.6294,0;5.5104,3.8944,0;4.3391,10.2656,0;.866,8.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.6092,10.7681,0;3.9094,8.5162,0;1.3057,10.0168,0;2.607,7.763,0;2.7469,5.1945,0;4.2514,2.5931,0;-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;3.5653,6.2426,0;4.4299,6.7452,0;3.7463,6.9262,0;5.5774,2.7783,0;6.4434,3.2783,0;6.2604,2.5953,0;.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;2.7456,1.7282,0;-1.25,6.1934,0;

Duplicates CHEMBL5197889

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197889.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197889.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197889.sdf

Formula	C₂₉H₃₅FN₂O₇S
MW	574.66
InChIKey	MSPPAVSUTLYGPE-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	40
Number_Rings	3
Number_Bonds	77
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.26
logP	5.0691
PSA	133.78
MR	149.212
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-279.66646
PM7_Total_Energy_ev	-7115.65789
PM7_Electronic_Energy_ev	-71319.97402
PM7_Dipole_Debye	9.60777
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.826
PM7_LUMO_Energy_ev	-0.733
PM7_COSMO_Area_square_ang	540.55
PM7_COSMO_Volue_cubic_ang	668.48
PM7_Electron_Affinity_ev	0.733
PM7_Ionization_Energy_ev	8.826
PM7_Energy_Gap_ev	8.093
PM7_Global_Hardness_ev	4.0465
PM7_Global_Softness_ev	0.24712714691708884
PM7_Chemical_Potential_ev	-4.7795
PM7_Electronigativity_ev	4.7795
PM7_Back_Donation_Energy_ev	-1.011625
PM7_Electrophilicity_ev	2.8226393488199677
OPENEYE_Name	~{N}-[(1~{S},2~{R})-1-benzyl-3-[(4-fluorophenyl)sulfonyl-isobutyl-amino]-2-hydroxy-propyl]-2-hydroxy-4,5-dimethoxy-benzamide
SMILES	c1ccc(cc1)CC(C(CN(CC(C)C)S(=O)(=O)c2ccc(cc2)F)O)NC(=O)c3cc(c(cc3O)OC)OC
Canonical_SMILES	COc1cc(C(=O)N[C@H]([C@@H](CN(S(=O)(=O)c2ccc(cc2)F)CC(C)C)O)Cc2ccccc2)c(cc1OC)O
InChI	1/C29H35FN2O7S/c1-19(2)17-32(40(36,37)22-12-10-21(30)11-13-22)18-26(34)24(14-20-8-6-5-7-9-20)31-29(35)23-15-27(38-3)28(39-4)16-25(23)33/h5-13,15-16,19,24,26,33-34H,14,17-18H2,1-4H3,(H,31,35)/f/h31H
InChI_3D	1S/C29H35FN2O7S/c1-19(2)17-32(40(36,37)22-12-10-21(30)11-13-22)18-26(34)24(14-20-8-6-5-7-9-20)31-29(35)23-15-27(38-3)28(39-4)16-25(23)33/h5-13,15-16,19,24,26,33-34H,14,17-18H2,1-4H3,(H,31,35)/t24-,26+/m0/s1
AuxInfo	1/1/N:20,21,22,23,1,2,3,4,5,6,7,8,9,24,10,11,25,26,27,13,17,18,12,28,15,29,14,16,19,39,30,31,35,36,32,33,34,37,38,40/E:(1,2)(6,7)(8,9)(10,11)(12,13)(36,37)/F:m/E:m/CRV:40.6/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d10;d4s5;s10;d11s12;s11d14;s6d7;s8d9;s12;;;;;s13;;;s20s21s25;s24;s26s28;s19s28;s25s26;d19;;;s15;s29;s14s22;s16s23;s17;s18s31d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s35;s36;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.6085,10.2681,0;3.476,8.7656,0;1.738,9.7655,0;2.6055,8.263,0;2.9975,4.7619,0;4.0027,3.0269,0;2.5,3.8944,0;0,2.0104,0;4.0027,4.7619,0;2.9975,3.0269,0;4.5104,3.8944,0;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;3.9976,6.4939,0;6.0104,3.0283,0;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;2.4962,2.1616,0;-1,5.7604,0;4.5001,5.6294,0;5.5104,3.8944,0;4.3391,10.2656,0;.866,8.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.6092,10.7681,0;3.9094,8.5162,0;1.3057,10.0168,0;2.607,7.763,0;2.7469,5.1945,0;4.2514,2.5931,0;-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;3.5653,6.2426,0;4.4299,6.7452,0;3.7463,6.9262,0;5.5774,2.7783,0;6.4434,3.2783,0;6.2604,2.5953,0;.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;2.7456,1.7282,0;-1.25,6.1934,0;
Duplicates	CHEMBL5197889
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197889.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197889.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197889.sdf