CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102813_p0 (2926)

Formula C₂₅H₂₉N₃O₅S

MW 483.58

InChIKey OFJBFKQSUVELST-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.84

logP 4.6659

PSA 136.14

MR 132.055

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.05041

PM7_Total_Energy_ev -5673.73049

PM7_Electronic_Energy_ev -53768.33037

PM7_Dipole_Debye 9.97812

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.936

PM7_LUMO_Energy_ev -0.518

PM7_COSMO_Area_square_ang 449.83

PM7_COSMO_Volue_cubic_ang 577.47

PM7_Electron_Affinity_ev 0.518

PM7_Ionization_Energy_ev 8.936

PM7_Energy_Gap_ev 8.418

PM7_Global_Hardness_ev 4.209

PM7_Global_Softness_ev 0.23758612497030174

PM7_Chemical_Potential_ev -4.727

PM7_Electronigativity_ev 4.727

PM7_Back_Donation_Energy_ev -1.05225

PM7_Electrophilicity_ev 2.6543750296982656

OPENEYE_Name 4-[(1~{R})-1-[[(2~{R})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-phenyl-ethyl]-~{N}-methyl-benzamide

SMILES c1ccc(cc1)CC(c2ccc(cc2)C(=O)NC)NCC(c3ccc(c(c3)NS(=O)(=O)C)O)O

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

InChI 1/C25H29N3O5S/c1-26-25(31)19-10-8-18(9-11-19)21(14-17-6-4-3-5-7-17)27-16-24(30)20-12-13-23(29)22(15-20)28-34(2,32)33/h3-13,15,21,24,27-30H,14,16H2,1-2H3,(H,26,31)/f/h26H

InChI_3D 1S/C25H29N3O5S/c1-26-25(31)19-10-8-18(9-11-19)21(14-17-6-4-3-5-7-17)27-16-24(30)20-12-13-23(29)22(15-20)28-34(2,32)33/h3-13,15,21,24,27-30H,14,16H2,1-2H3,(H,26,31)/t21-,24+/m1/s1

AuxInfo 1/1/N:20,21,1,2,3,6,7,8,9,4,5,10,11,22,12,23,14,15,13,16,24,17,18,25,19,27,28,26,32,33,29,30,31,34/E:(4,5)(6,7)(8,9)(10,11)(32,33)/F:m/E:m/CRV:34.6/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;d10;;s4d5;d6s7;s8d9;s10d12;s12;s11d17;s13;;;s14;;s15s22;s16s23;s17;s19s20;s23s24;d19;;;s18;s25;s21s26d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s32;s33;/rC:;-.8675,.4975,0;.8675,.4975,0;3.2629,4.8779,0;3.2629,3.1429,0;-.8675,1.5027,0;.8675,1.5027,0;2.2577,4.8779,0;2.2577,3.1429,0;-1.9975,7.4731,0;-2.5001,8.3436,0;-3.5,6.6056,0;3.7604,4.0104,0;0,2.0104,0;1.75,4.0104,0;-2.5,6.6085,0;-4.0026,7.4761,0;-3.5052,8.3495,0;5.5104,4.0104,0;5.5104,2.2784,0;-6.7475,5.7359,0;0,3.0104,0;-1.5,4.8764,0;0,4.0104,0;-2,5.7425,0;-5.7526,7.4709,0;6.0104,3.1444,0;-1,4.0104,0;6.0104,4.8764,0;-7.1176,7.1009,0;-5.3826,6.106,0;-4.0052,9.2156,0;-2.866,5.2425,0;-6.2501,6.6034,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.5135,5.3106,0;3.5135,2.7103,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.009,5.3116,0;2.009,2.7092,0;-1.4975,7.4723,0;-2.2488,8.7759,0;-3.7494,6.1722,0;5.9434,2.0284,0;5.0774,2.5284,0;5.2604,1.8453,0;-6.3138,5.4872,0;-7.1813,5.9847,0;-6.9962,5.3022,0;.5,3.0104,0;-.5,3.0104,0;-1.067,5.1264,0;-1.933,4.6264,0;0,4.5104,0;-1.567,5.9925,0;-6.0039,7.9032,0;6.5104,3.1444,0;-1.25,3.5774,0;-3.7552,9.6486,0;-2.866,4.7425,0;

Duplicates CHEMBL102813_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102813_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102813_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102813_p0.sdf

Formula	C₂₅H₂₉N₃O₅S
MW	483.58
InChIKey	OFJBFKQSUVELST-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.84
logP	4.6659
PSA	136.14
MR	132.055
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.05041
PM7_Total_Energy_ev	-5673.73049
PM7_Electronic_Energy_ev	-53768.33037
PM7_Dipole_Debye	9.97812
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.936
PM7_LUMO_Energy_ev	-0.518
PM7_COSMO_Area_square_ang	449.83
PM7_COSMO_Volue_cubic_ang	577.47
PM7_Electron_Affinity_ev	0.518
PM7_Ionization_Energy_ev	8.936
PM7_Energy_Gap_ev	8.418
PM7_Global_Hardness_ev	4.209
PM7_Global_Softness_ev	0.23758612497030174
PM7_Chemical_Potential_ev	-4.727
PM7_Electronigativity_ev	4.727
PM7_Back_Donation_Energy_ev	-1.05225
PM7_Electrophilicity_ev	2.6543750296982656
OPENEYE_Name	4-[(1~{R})-1-[[(2~{R})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-phenyl-ethyl]-~{N}-methyl-benzamide
SMILES	c1ccc(cc1)CC(c2ccc(cc2)C(=O)NC)NCC(c3ccc(c(c3)NS(=O)(=O)C)O)O
Canonical_SMILES	CNC(=O)c1ccc(cc1)[C@@H](Cc1ccccc1)NC[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)O
InChI	1/C25H29N3O5S/c1-26-25(31)19-10-8-18(9-11-19)21(14-17-6-4-3-5-7-17)27-16-24(30)20-12-13-23(29)22(15-20)28-34(2,32)33/h3-13,15,21,24,27-30H,14,16H2,1-2H3,(H,26,31)/f/h26H
InChI_3D	1S/C25H29N3O5S/c1-26-25(31)19-10-8-18(9-11-19)21(14-17-6-4-3-5-7-17)27-16-24(30)20-12-13-23(29)22(15-20)28-34(2,32)33/h3-13,15,21,24,27-30H,14,16H2,1-2H3,(H,26,31)/t21-,24+/m1/s1
AuxInfo	1/1/N:20,21,1,2,3,6,7,8,9,4,5,10,11,22,12,23,14,15,13,16,24,17,18,25,19,27,28,26,32,33,29,30,31,34/E:(4,5)(6,7)(8,9)(10,11)(32,33)/F:m/E:m/CRV:34.6/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;d10;;s4d5;d6s7;s8d9;s10d12;s12;s11d17;s13;;;s14;;s15s22;s16s23;s17;s19s20;s23s24;d19;;;s18;s25;s21s26d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s32;s33;/rC:;-.8675,.4975,0;.8675,.4975,0;3.2629,4.8779,0;3.2629,3.1429,0;-.8675,1.5027,0;.8675,1.5027,0;2.2577,4.8779,0;2.2577,3.1429,0;-1.9975,7.4731,0;-2.5001,8.3436,0;-3.5,6.6056,0;3.7604,4.0104,0;0,2.0104,0;1.75,4.0104,0;-2.5,6.6085,0;-4.0026,7.4761,0;-3.5052,8.3495,0;5.5104,4.0104,0;5.5104,2.2784,0;-6.7475,5.7359,0;0,3.0104,0;-1.5,4.8764,0;0,4.0104,0;-2,5.7425,0;-5.7526,7.4709,0;6.0104,3.1444,0;-1,4.0104,0;6.0104,4.8764,0;-7.1176,7.1009,0;-5.3826,6.106,0;-4.0052,9.2156,0;-2.866,5.2425,0;-6.2501,6.6034,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.5135,5.3106,0;3.5135,2.7103,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.009,5.3116,0;2.009,2.7092,0;-1.4975,7.4723,0;-2.2488,8.7759,0;-3.7494,6.1722,0;5.9434,2.0284,0;5.0774,2.5284,0;5.2604,1.8453,0;-6.3138,5.4872,0;-7.1813,5.9847,0;-6.9962,5.3022,0;.5,3.0104,0;-.5,3.0104,0;-1.067,5.1264,0;-1.933,4.6264,0;0,4.5104,0;-1.567,5.9925,0;-6.0039,7.9032,0;6.5104,3.1444,0;-1.25,3.5774,0;-3.7552,9.6486,0;-2.866,4.7425,0;
Duplicates	CHEMBL102813_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102813_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102813_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102813_p0.sdf