CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105475_s0_p0 (5679)

Formula C₃₀H₃₂N₂O₅S

MW 532.65

InChIKey SBNLECBRYJGBMG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 14

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 4.1

logP 6.4944

PSA 116.27

MR 150.038

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.85859

PM7_Total_Energy_ev -6141.21199

PM7_Electronic_Energy_ev -60978.07709

PM7_Dipole_Debye 7.08557

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.678

PM7_LUMO_Energy_ev -0.476

PM7_COSMO_Area_square_ang 501.29

PM7_COSMO_Volue_cubic_ang 651.16

PM7_Electron_Affinity_ev 0.476

PM7_Ionization_Energy_ev 8.678

PM7_Energy_Gap_ev 8.202

PM7_Global_Hardness_ev 4.101

PM7_Global_Softness_ev 0.24384296513045597

PM7_Chemical_Potential_ev -4.577

PM7_Electronigativity_ev 4.577

PM7_Back_Donation_Energy_ev -1.02525

PM7_Electrophilicity_ev 2.554124481833699

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

SMILES c1ccc(cc1)CC(c2ccc(cc2)OCc3ccccc3)NCC(c4ccc(c(c4)NS(=O)(=O)C)O)O

Canonical_SMILES O[C@H](c1ccc(c(c1)NS(=O)(=O)C)O)CN[C@@H](c1ccc(cc1)OCc1ccccc1)Cc1ccccc1

InChI 1/C30H32N2O5S/c1-38(35,36)32-28-19-25(14-17-29(28)33)30(34)20-31-27(18-22-8-4-2-5-9-22)24-12-15-26(16-13-24)37-21-23-10-6-3-7-11-23/h2-17,19,27,30-34H,18,20-21H2,1H3

InChI_3D 1S/C30H32N2O5S/c1-38(35,36)32-28-19-25(14-17-29(28)33)30(34)20-31-27(18-22-8-4-2-5-9-22)24-12-15-26(16-13-24)37-21-23-10-6-3-7-11-23/h2-17,19,27,30-34H,18,20-21H2,1H3/t27-,30+/m1/s1

AuxInfo 1/0/N:25,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,26,17,28,27,18,19,20,21,23,29,22,24,30,32,31,35,36,33,34,37,38/E:(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(35,36)/CRV:38.6/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;;d11;s12;d13;;d7s8;d9s10;s11d12;s13d17;s17;s14d15;s16d22;;s18;s19;;s20s26;s21s28;s22;s28s29;;;s24;s30;s23s27;s25s31d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s35;s36;/rC:;6.7656,.5373,0;-.8675,.4975,0;.8675,.4975,0;7.2681,1.4019,0;5.7656,.5344,0;-.8675,1.5027,0;.8675,1.5027,0;6.7655,2.2724,0;5.263,1.4049,0;2.2475,3.1429,0;2.2475,4.8779,0;-1.9975,7.4731,0;3.2527,3.1429,0;3.2527,4.8779,0;-2.5001,8.3436,0;-3.5,6.6056,0;0,2.0104,0;5.7604,2.2784,0;1.75,4.0104,0;-2.5,6.6085,0;-4.0026,7.4761,0;3.7604,4.0104,0;-3.5052,8.3495,0;-6.7475,5.7359,0;0,3.0104,0;5.2604,3.1444,0;-1.5,4.8764,0;0,4.0104,0;-2,5.7425,0;-5.7526,7.4709,0;-1,4.0104,0;-7.1176,7.1009,0;-5.3826,6.106,0;-4.0052,9.2156,0;-2.866,5.2425,0;4.7604,4.0104,0;-6.2501,6.6034,0;0,-.5,0;7.0156,.1043,0;-1.3001,.2469,0;1.3001,.2469,0;7.7681,1.4012,0;5.5162,.101,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.0168,2.7047,0;4.763,1.4034,0;1.9969,2.7103,0;1.9969,5.3106,0;-1.4975,7.4723,0;3.5014,2.7092,0;3.5014,5.3116,0;-2.2488,8.7759,0;-3.7494,6.1722,0;-6.3138,5.4872,0;-7.1813,5.9847,0;-6.9962,5.3022,0;.5,3.0104,0;-.5,3.0104,0;5.6934,3.3944,0;4.8274,2.8944,0;-1.067,5.1264,0;-1.933,4.6264,0;0,4.5104,0;-1.567,5.9925,0;-6.0039,7.9032,0;-1.25,3.5774,0;-3.7552,9.6486,0;-2.866,4.7425,0;

Duplicates CHEMBL105475_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105475_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105475_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105475_s0_p0.sdf

Formula	C₃₀H₃₂N₂O₅S
MW	532.65
InChIKey	SBNLECBRYJGBMG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	14
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	4.1
logP	6.4944
PSA	116.27
MR	150.038
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.85859
PM7_Total_Energy_ev	-6141.21199
PM7_Electronic_Energy_ev	-60978.07709
PM7_Dipole_Debye	7.08557
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.678
PM7_LUMO_Energy_ev	-0.476
PM7_COSMO_Area_square_ang	501.29
PM7_COSMO_Volue_cubic_ang	651.16
PM7_Electron_Affinity_ev	0.476
PM7_Ionization_Energy_ev	8.678
PM7_Energy_Gap_ev	8.202
PM7_Global_Hardness_ev	4.101
PM7_Global_Softness_ev	0.24384296513045597
PM7_Chemical_Potential_ev	-4.577
PM7_Electronigativity_ev	4.577
PM7_Back_Donation_Energy_ev	-1.02525
PM7_Electrophilicity_ev	2.554124481833699
OPENEYE_Name	~{N}-[5-[(1~{R})-2-[[(1~{R})-1-(4-benzyloxyphenyl)-2-phenyl-ethyl]amino]-1-hydroxy-ethyl]-2-hydroxy-phenyl]methanesulfonamide
SMILES	c1ccc(cc1)CC(c2ccc(cc2)OCc3ccccc3)NCC(c4ccc(c(c4)NS(=O)(=O)C)O)O
Canonical_SMILES	O[C@H](c1ccc(c(c1)NS(=O)(=O)C)O)CN[C@@H](c1ccc(cc1)OCc1ccccc1)Cc1ccccc1
InChI	1/C30H32N2O5S/c1-38(35,36)32-28-19-25(14-17-29(28)33)30(34)20-31-27(18-22-8-4-2-5-9-22)24-12-15-26(16-13-24)37-21-23-10-6-3-7-11-23/h2-17,19,27,30-34H,18,20-21H2,1H3
InChI_3D	1S/C30H32N2O5S/c1-38(35,36)32-28-19-25(14-17-29(28)33)30(34)20-31-27(18-22-8-4-2-5-9-22)24-12-15-26(16-13-24)37-21-23-10-6-3-7-11-23/h2-17,19,27,30-34H,18,20-21H2,1H3/t27-,30+/m1/s1
AuxInfo	1/0/N:25,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,26,17,28,27,18,19,20,21,23,29,22,24,30,32,31,35,36,33,34,37,38/E:(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(35,36)/CRV:38.6/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;;d11;s12;d13;;d7s8;d9s10;s11d12;s13d17;s17;s14d15;s16d22;;s18;s19;;s20s26;s21s28;s22;s28s29;;;s24;s30;s23s27;s25s31d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s35;s36;/rC:;6.7656,.5373,0;-.8675,.4975,0;.8675,.4975,0;7.2681,1.4019,0;5.7656,.5344,0;-.8675,1.5027,0;.8675,1.5027,0;6.7655,2.2724,0;5.263,1.4049,0;2.2475,3.1429,0;2.2475,4.8779,0;-1.9975,7.4731,0;3.2527,3.1429,0;3.2527,4.8779,0;-2.5001,8.3436,0;-3.5,6.6056,0;0,2.0104,0;5.7604,2.2784,0;1.75,4.0104,0;-2.5,6.6085,0;-4.0026,7.4761,0;3.7604,4.0104,0;-3.5052,8.3495,0;-6.7475,5.7359,0;0,3.0104,0;5.2604,3.1444,0;-1.5,4.8764,0;0,4.0104,0;-2,5.7425,0;-5.7526,7.4709,0;-1,4.0104,0;-7.1176,7.1009,0;-5.3826,6.106,0;-4.0052,9.2156,0;-2.866,5.2425,0;4.7604,4.0104,0;-6.2501,6.6034,0;0,-.5,0;7.0156,.1043,0;-1.3001,.2469,0;1.3001,.2469,0;7.7681,1.4012,0;5.5162,.101,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.0168,2.7047,0;4.763,1.4034,0;1.9969,2.7103,0;1.9969,5.3106,0;-1.4975,7.4723,0;3.5014,2.7092,0;3.5014,5.3116,0;-2.2488,8.7759,0;-3.7494,6.1722,0;-6.3138,5.4872,0;-7.1813,5.9847,0;-6.9962,5.3022,0;.5,3.0104,0;-.5,3.0104,0;5.6934,3.3944,0;4.8274,2.8944,0;-1.067,5.1264,0;-1.933,4.6264,0;0,4.5104,0;-1.567,5.9925,0;-6.0039,7.9032,0;-1.25,3.5774,0;-3.7552,9.6486,0;-2.866,4.7425,0;
Duplicates	CHEMBL105475_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105475_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105475_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105475_s0_p0.sdf