CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105758_p0 (5983)

Formula C₂₈H₂₈F₂N₂O₅S

MW 542.6

InChIKey WXVKLLMRCJZGIX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.06

logP 6.67

PSA 116.27

MR 143.159

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -217.77068

PM7_Total_Energy_ev -6773.07343

PM7_Electronic_Energy_ev -66184.67262

PM7_Dipole_Debye 5.50096

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.692

PM7_LUMO_Energy_ev -0.969

PM7_COSMO_Area_square_ang 452.64

PM7_COSMO_Volue_cubic_ang 613.75

PM7_Electron_Affinity_ev 0.969

PM7_Ionization_Energy_ev 8.692

PM7_Energy_Gap_ev 7.723

PM7_Global_Hardness_ev 3.8615

PM7_Global_Softness_ev 0.25896672277612326

PM7_Chemical_Potential_ev -4.8305

PM7_Electronigativity_ev 4.8305

PM7_Back_Donation_Energy_ev -0.965375

PM7_Electrophilicity_ev 3.0213298264922956

OPENEYE_Name ~{N}-[5-[(1~{R})-2-[[(1~{R})-1-[4-(difluoromethoxy)-1-naphthyl]-2-phenyl-ethyl]amino]-1-hydroxy-ethyl]-2-hydroxy-phenyl]methanesulfonamide

SMILES c1ccc(cc1)CC(c2ccc(c3c2cccc3)OC(F)F)NCC(c4ccc(c(c4)NS(=O)(=O)C)O)O

Canonical_SMILES FC(Oc1ccc(c2c1cccc2)[C@@H](Cc1ccccc1)NC[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)O)F

InChI 1/C28H28F2N2O5S/c1-38(35,36)32-24-16-19(11-13-25(24)33)26(34)17-31-23(15-18-7-3-2-4-8-18)21-12-14-27(37-28(29)30)22-10-6-5-9-20(21)22/h2-14,16,23,26,28,31-34H,15,17H2,1H3

InChI_3D 1S/C28H28F2N2O5S/c1-38(35,36)32-24-16-19(11-13-25(24)33)26(34)17-31-23(15-18-7-3-2-4-8-18)21-12-14-27(37-28(29)30)22-10-6-5-9-20(21)22/h2-14,16,23,26,28,31-34H,15,17H2,1H3/t23-,26+/m1/s1

AuxInfo 1/0/N:23,1,4,5,2,3,8,9,6,7,10,11,12,13,24,14,25,17,18,15,19,16,26,20,22,27,21,28,36,37,30,29,33,34,31,32,35,38/E:(3,4)(7,8)(29,30)(35,36)/CRV:38.6/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;;d10;s11;;d6;d7s15;d8s9;s10d14;d11s15;s14;d13s16;s12d20;;s17;;s19s24;s18s25;;s20;s25s26;;;s22;s27;s21s28;s28;s28;s23s29d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s33;s34;/rC:6.3639,-3.2493,0;;0,1.0057,0;5.8665,-2.3818,0;5.8663,-4.1168,0;.8679,-.4978,0;.8679,1.5135,0;4.8613,-2.3817,0;4.8611,-4.1167,0;-.8967,-4.8437,0;3.4748,.0022,0;-1.3994,-5.7141,0;3.4735,1.0079,0;.6057,-5.7113,0;1.7371,0,0;1.7358,1.0057,0;4.3535,-3.2491,0;.1033,-4.8467,0;2.6038,-.4989,0;.103,-6.5818,0;2.6012,1.5124,0;-.9021,-6.5876,0;2.9823,-8.0892,0;2.6035,-3.2489,0;1.1035,-3.1147,0;2.6036,-2.2489,0;.6034,-3.9807,0;3.4632,3.0147,0;.9823,-8.0949,0;1.6036,-2.2488,0;1.9851,-9.092,0;1.9795,-7.092,0;-1.4022,-7.4536,0;-.2626,-3.4806,0;2.5985,2.5124,0;2.9609,3.8794,0;4.3279,3.517,0;1.9823,-8.092,0;6.8639,-3.2494,0;-.4327,-.2506,0;-.4337,1.2544,0;6.1172,-1.9492,0;6.1168,-4.5495,0;.8677,-.9978,0;.8679,2.0135,0;4.6126,-1.9479,0;4.6123,-4.5504,0;-1.1461,-4.4103,0;3.9078,-.2478,0;-1.8994,-5.7126,0;3.9064,1.258,0;1.1057,-5.7107,0;2.9809,-7.5892,0;2.9837,-8.5892,0;3.4823,-8.0878,0;2.1035,-3.2488,0;2.6034,-3.7489,0;.6705,-2.8647,0;1.5365,-3.3648,0;3.1036,-2.249,0;1.0364,-4.2308,0;3.7144,2.5824,0;.7335,-8.5286,0;1.3536,-1.8157,0;-1.9022,-7.4535,0;-.2625,-2.9806,0;

Duplicates CHEMBL105758_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105758_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105758_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105758_p0.sdf

Formula	C₂₈H₂₈F₂N₂O₅S
MW	542.6
InChIKey	WXVKLLMRCJZGIX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.06
logP	6.67
PSA	116.27
MR	143.159
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-217.77068
PM7_Total_Energy_ev	-6773.07343
PM7_Electronic_Energy_ev	-66184.67262
PM7_Dipole_Debye	5.50096
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.692
PM7_LUMO_Energy_ev	-0.969
PM7_COSMO_Area_square_ang	452.64
PM7_COSMO_Volue_cubic_ang	613.75
PM7_Electron_Affinity_ev	0.969
PM7_Ionization_Energy_ev	8.692
PM7_Energy_Gap_ev	7.723
PM7_Global_Hardness_ev	3.8615
PM7_Global_Softness_ev	0.25896672277612326
PM7_Chemical_Potential_ev	-4.8305
PM7_Electronigativity_ev	4.8305
PM7_Back_Donation_Energy_ev	-0.965375
PM7_Electrophilicity_ev	3.0213298264922956
OPENEYE_Name	~{N}-[5-[(1~{R})-2-[[(1~{R})-1-[4-(difluoromethoxy)-1-naphthyl]-2-phenyl-ethyl]amino]-1-hydroxy-ethyl]-2-hydroxy-phenyl]methanesulfonamide
SMILES	c1ccc(cc1)CC(c2ccc(c3c2cccc3)OC(F)F)NCC(c4ccc(c(c4)NS(=O)(=O)C)O)O
Canonical_SMILES	FC(Oc1ccc(c2c1cccc2)[C@@H](Cc1ccccc1)NC[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)O)F
InChI	1/C28H28F2N2O5S/c1-38(35,36)32-24-16-19(11-13-25(24)33)26(34)17-31-23(15-18-7-3-2-4-8-18)21-12-14-27(37-28(29)30)22-10-6-5-9-20(21)22/h2-14,16,23,26,28,31-34H,15,17H2,1H3
InChI_3D	1S/C28H28F2N2O5S/c1-38(35,36)32-24-16-19(11-13-25(24)33)26(34)17-31-23(15-18-7-3-2-4-8-18)21-12-14-27(37-28(29)30)22-10-6-5-9-20(21)22/h2-14,16,23,26,28,31-34H,15,17H2,1H3/t23-,26+/m1/s1
AuxInfo	1/0/N:23,1,4,5,2,3,8,9,6,7,10,11,12,13,24,14,25,17,18,15,19,16,26,20,22,27,21,28,36,37,30,29,33,34,31,32,35,38/E:(3,4)(7,8)(29,30)(35,36)/CRV:38.6/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;;d10;s11;;d6;d7s15;d8s9;s10d14;d11s15;s14;d13s16;s12d20;;s17;;s19s24;s18s25;;s20;s25s26;;;s22;s27;s21s28;s28;s28;s23s29d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s33;s34;/rC:6.3639,-3.2493,0;;0,1.0057,0;5.8665,-2.3818,0;5.8663,-4.1168,0;.8679,-.4978,0;.8679,1.5135,0;4.8613,-2.3817,0;4.8611,-4.1167,0;-.8967,-4.8437,0;3.4748,.0022,0;-1.3994,-5.7141,0;3.4735,1.0079,0;.6057,-5.7113,0;1.7371,0,0;1.7358,1.0057,0;4.3535,-3.2491,0;.1033,-4.8467,0;2.6038,-.4989,0;.103,-6.5818,0;2.6012,1.5124,0;-.9021,-6.5876,0;2.9823,-8.0892,0;2.6035,-3.2489,0;1.1035,-3.1147,0;2.6036,-2.2489,0;.6034,-3.9807,0;3.4632,3.0147,0;.9823,-8.0949,0;1.6036,-2.2488,0;1.9851,-9.092,0;1.9795,-7.092,0;-1.4022,-7.4536,0;-.2626,-3.4806,0;2.5985,2.5124,0;2.9609,3.8794,0;4.3279,3.517,0;1.9823,-8.092,0;6.8639,-3.2494,0;-.4327,-.2506,0;-.4337,1.2544,0;6.1172,-1.9492,0;6.1168,-4.5495,0;.8677,-.9978,0;.8679,2.0135,0;4.6126,-1.9479,0;4.6123,-4.5504,0;-1.1461,-4.4103,0;3.9078,-.2478,0;-1.8994,-5.7126,0;3.9064,1.258,0;1.1057,-5.7107,0;2.9809,-7.5892,0;2.9837,-8.5892,0;3.4823,-8.0878,0;2.1035,-3.2488,0;2.6034,-3.7489,0;.6705,-2.8647,0;1.5365,-3.3648,0;3.1036,-2.249,0;1.0364,-4.2308,0;3.7144,2.5824,0;.7335,-8.5286,0;1.3536,-1.8157,0;-1.9022,-7.4535,0;-.2625,-2.9806,0;
Duplicates	CHEMBL105758_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105758_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105758_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105758_p0.sdf