CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101591_s0_p0 (1691)

Formula C₂₂H₃₂N₂O₄S

MW 420.57

InChIKey TTXUYTXVESVGKP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 62

Rotat_Bonds 14

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.24

logP 5.123

PSA 107.04

MR 118.607

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.60708

PM7_Total_Energy_ev -4864.79712

PM7_Electronic_Energy_ev -43706.85522

PM7_Dipole_Debye 7.61169

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.079

PM7_LUMO_Energy_ev -0.249

PM7_COSMO_Area_square_ang 427.97

PM7_COSMO_Volue_cubic_ang 543.65

PM7_Electron_Affinity_ev 0.249

PM7_Ionization_Energy_ev 9.079

PM7_Energy_Gap_ev 8.83

PM7_Global_Hardness_ev 4.415

PM7_Global_Softness_ev 0.22650056625141562

PM7_Chemical_Potential_ev -4.664

PM7_Electronigativity_ev 4.664

PM7_Back_Donation_Energy_ev -1.10375

PM7_Electrophilicity_ev 2.463521630804077

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

SMILES c1ccc(cc1)CC(CCCCC)NCC(c2ccc(c(c2)NS(=O)(=O)C)O)O

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

InChI 1/C22H32N2O4S/c1-3-4-6-11-19(14-17-9-7-5-8-10-17)23-16-22(26)18-12-13-21(25)20(15-18)24-29(2,27)28/h5,7-10,12-13,15,19,22-26H,3-4,6,11,14,16H2,1-2H3

InChI_3D 1S/C22H32N2O4S/c1-3-4-6-11-19(14-17-9-7-5-8-10-17)23-16-22(26)18-12-13-21(25)20(15-18)24-29(2,27)28/h5,7-10,12-13,15,19,22-26H,3-4,6,11,14,16H2,1-2H3/t19-,22-/m1/s1

AuxInfo 1/0/N:13,14,16,17,1,18,2,3,4,5,19,6,7,15,8,20,9,10,22,11,12,21,24,23,27,28,25,26,29/E:(7,8)(9,10)(27,28)/CRV:29.6/rA:61cCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;;;s9;s13;s16;s17;s18;;s10s20;s15s19;s11;s20s22;;;s12;s21;s14s23d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s27;s28;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.3801,5.37,0;5.2507,4.8674,0;3.5126,3.8674,0;0,2.0104,0;3.5155,4.8675,0;4.3832,3.3648,0;5.2566,3.8623,0;0,9.0104,0;6.1071,.6097,0;0,3.0104,0;0,8.0104,0;0,7.0104,0;0,6.0104,0;0,5.0104,0;1.5,4.8764,0;2,5.7425,0;0,4.0104,0;4.378,1.6148,0;1,4.0104,0;4.74,.2477,0;5.7451,1.9768,0;6.1226,3.3623,0;2.5,6.6085,0;5.2426,1.1123,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.3794,5.87,0;5.6829,5.1187,0;3.0793,3.6181,0;.5,9.0104,0;0,9.5104,0;-.5,9.0104,0;6.3584,1.042,0;5.8558,.1775,0;6.5394,.3585,0;.5,3.0104,0;-.5,3.0104,0;-.5,8.0104,0;.5,8.0104,0;-.5,7.0104,0;.5,7.0104,0;-.5,6.0104,0;.5,6.0104,0;-.5,5.0104,0;.5,5.0104,0;1.067,5.1264,0;1.933,4.6264,0;1.567,5.9925,0;-.5,4.0104,0;3.9443,1.3661,0;1.25,3.5774,0;6.5556,3.6123,0;2.25,7.0415,0;

Duplicates CHEMBL101591_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101591_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101591_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101591_s0_p0.sdf

Formula	C₂₂H₃₂N₂O₄S
MW	420.57
InChIKey	TTXUYTXVESVGKP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	62
Rotat_Bonds	14
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.24
logP	5.123
PSA	107.04
MR	118.607
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.60708
PM7_Total_Energy_ev	-4864.79712
PM7_Electronic_Energy_ev	-43706.85522
PM7_Dipole_Debye	7.61169
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.079
PM7_LUMO_Energy_ev	-0.249
PM7_COSMO_Area_square_ang	427.97
PM7_COSMO_Volue_cubic_ang	543.65
PM7_Electron_Affinity_ev	0.249
PM7_Ionization_Energy_ev	9.079
PM7_Energy_Gap_ev	8.83
PM7_Global_Hardness_ev	4.415
PM7_Global_Softness_ev	0.22650056625141562
PM7_Chemical_Potential_ev	-4.664
PM7_Electronigativity_ev	4.664
PM7_Back_Donation_Energy_ev	-1.10375
PM7_Electrophilicity_ev	2.463521630804077
OPENEYE_Name	~{N}-[5-[(1~{S})-2-[[(1~{R})-1-benzylhexyl]amino]-1-hydroxy-ethyl]-2-hydroxy-phenyl]methanesulfonamide
SMILES	c1ccc(cc1)CC(CCCCC)NCC(c2ccc(c(c2)NS(=O)(=O)C)O)O
Canonical_SMILES	CCCCC[C@H](Cc1ccccc1)NC[C@H](c1ccc(c(c1)NS(=O)(=O)C)O)O
InChI	1/C22H32N2O4S/c1-3-4-6-11-19(14-17-9-7-5-8-10-17)23-16-22(26)18-12-13-21(25)20(15-18)24-29(2,27)28/h5,7-10,12-13,15,19,22-26H,3-4,6,11,14,16H2,1-2H3
InChI_3D	1S/C22H32N2O4S/c1-3-4-6-11-19(14-17-9-7-5-8-10-17)23-16-22(26)18-12-13-21(25)20(15-18)24-29(2,27)28/h5,7-10,12-13,15,19,22-26H,3-4,6,11,14,16H2,1-2H3/t19-,22-/m1/s1
AuxInfo	1/0/N:13,14,16,17,1,18,2,3,4,5,19,6,7,15,8,20,9,10,22,11,12,21,24,23,27,28,25,26,29/E:(7,8)(9,10)(27,28)/CRV:29.6/rA:61cCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;;;s9;s13;s16;s17;s18;;s10s20;s15s19;s11;s20s22;;;s12;s21;s14s23d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s27;s28;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.3801,5.37,0;5.2507,4.8674,0;3.5126,3.8674,0;0,2.0104,0;3.5155,4.8675,0;4.3832,3.3648,0;5.2566,3.8623,0;0,9.0104,0;6.1071,.6097,0;0,3.0104,0;0,8.0104,0;0,7.0104,0;0,6.0104,0;0,5.0104,0;1.5,4.8764,0;2,5.7425,0;0,4.0104,0;4.378,1.6148,0;1,4.0104,0;4.74,.2477,0;5.7451,1.9768,0;6.1226,3.3623,0;2.5,6.6085,0;5.2426,1.1123,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.3794,5.87,0;5.6829,5.1187,0;3.0793,3.6181,0;.5,9.0104,0;0,9.5104,0;-.5,9.0104,0;6.3584,1.042,0;5.8558,.1775,0;6.5394,.3585,0;.5,3.0104,0;-.5,3.0104,0;-.5,8.0104,0;.5,8.0104,0;-.5,7.0104,0;.5,7.0104,0;-.5,6.0104,0;.5,6.0104,0;-.5,5.0104,0;.5,5.0104,0;1.067,5.1264,0;1.933,4.6264,0;1.567,5.9925,0;-.5,4.0104,0;3.9443,1.3661,0;1.25,3.5774,0;6.5556,3.6123,0;2.25,7.0415,0;
Duplicates	CHEMBL101591_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101591_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101591_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101591_s0_p0.sdf