CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103219_s0_p0 (3324)

Formula C₂₂H₃₂N₂O₅S

MW 436.57

InChIKey JUHZUCWXDYDXTC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 63

Rotat_Bonds 16

Unbranched_Chain 6

Chiral_Centers 2

ONatoms 7

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.84

logP 4.0954

PSA 127.27

MR 119.769

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.73125

PM7_Total_Energy_ev -5160.09243

PM7_Electronic_Energy_ev -46804.95091

PM7_Dipole_Debye 7.34324

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.293

PM7_LUMO_Energy_ev -0.436

PM7_COSMO_Area_square_ang 433.46

PM7_COSMO_Volue_cubic_ang 546.01

PM7_Electron_Affinity_ev 0.436

PM7_Ionization_Energy_ev 9.293

PM7_Energy_Gap_ev 8.857

PM7_Global_Hardness_ev 4.4285

PM7_Global_Softness_ev 0.2258100937111889

PM7_Chemical_Potential_ev -4.8645

PM7_Electronigativity_ev 4.8645

PM7_Back_Donation_Energy_ev -1.107125

PM7_Electrophilicity_ev 2.671712797787061

OPENEYE_Name ~{N}-[5-[(1~{S})-2-[[(1~{R})-1-benzyl-6-hydroxy-hexyl]amino]-1-hydroxy-ethyl]-2-hydroxy-phenyl]methanesulfonamide

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

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

InChI 1/C22H32N2O5S/c1-30(28,29)24-20-15-18(11-12-21(20)26)22(27)16-23-19(10-6-3-7-13-25)14-17-8-4-2-5-9-17/h2,4-5,8-9,11-12,15,19,22-27H,3,6-7,10,13-14,16H2,1H3

InChI_3D 1S/C22H32N2O5S/c1-30(28,29)24-20-15-18(11-12-21(20)26)22(27)16-23-19(10-6-3-7-13-25)14-17-8-4-2-5-9-17/h2,4-5,8-9,11-12,15,19,22-27H,3,6-7,10,13-14,16H2,1H3/t19-,22-/m1/s1

AuxInfo 1/0/N:13,1,15,2,3,16,17,4,5,18,6,7,20,14,8,19,9,10,22,11,12,21,24,23,28,27,29,25,26,30/E:(4,5)(8,9)(28,29)/CRV:30.6/rA:62cCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;;s9;;s15;s15;s16;;s17;s10s19;s14s18;s11;s19s22;;;s12;s20;s21;s13s23d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s27;s28;s29;/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;6.1071,.6097,0;0,3.0104,0;0,7.0104,0;0,6.0104,0;0,8.0104,0;0,5.0104,0;1.5,4.8764,0;0,9.0104,0;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;0,10.0104,0;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;6.3584,1.042,0;5.8558,.1775,0;6.5394,.3585,0;.5,3.0104,0;-.5,3.0104,0;.5,7.0104,0;-.5,7.0104,0;-.5,6.0104,0;.5,6.0104,0;.5,8.0104,0;-.5,8.0104,0;-.5,5.0104,0;.5,5.0104,0;1.067,5.1264,0;1.933,4.6264,0;.5,9.0104,0;-.5,9.0104,0;1.567,5.9925,0;-.5,4.0104,0;3.9443,1.3661,0;1.25,3.5774,0;6.5556,3.6123,0;.433,10.2604,0;2.25,7.0415,0;

Duplicates CHEMBL103219_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103219_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103219_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103219_s0_p0.sdf

Formula	C₂₂H₃₂N₂O₅S
MW	436.57
InChIKey	JUHZUCWXDYDXTC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	63
Rotat_Bonds	16
Unbranched_Chain	6
Chiral_Centers	2
ONatoms	7
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.84
logP	4.0954
PSA	127.27
MR	119.769
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.73125
PM7_Total_Energy_ev	-5160.09243
PM7_Electronic_Energy_ev	-46804.95091
PM7_Dipole_Debye	7.34324
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.293
PM7_LUMO_Energy_ev	-0.436
PM7_COSMO_Area_square_ang	433.46
PM7_COSMO_Volue_cubic_ang	546.01
PM7_Electron_Affinity_ev	0.436
PM7_Ionization_Energy_ev	9.293
PM7_Energy_Gap_ev	8.857
PM7_Global_Hardness_ev	4.4285
PM7_Global_Softness_ev	0.2258100937111889
PM7_Chemical_Potential_ev	-4.8645
PM7_Electronigativity_ev	4.8645
PM7_Back_Donation_Energy_ev	-1.107125
PM7_Electrophilicity_ev	2.671712797787061
OPENEYE_Name	~{N}-[5-[(1~{S})-2-[[(1~{R})-1-benzyl-6-hydroxy-hexyl]amino]-1-hydroxy-ethyl]-2-hydroxy-phenyl]methanesulfonamide
SMILES	c1ccc(cc1)CC(CCCCCO)NCC(c2ccc(c(c2)NS(=O)(=O)C)O)O
Canonical_SMILES	OCCCCC[C@H](Cc1ccccc1)NC[C@H](c1ccc(c(c1)NS(=O)(=O)C)O)O
InChI	1/C22H32N2O5S/c1-30(28,29)24-20-15-18(11-12-21(20)26)22(27)16-23-19(10-6-3-7-13-25)14-17-8-4-2-5-9-17/h2,4-5,8-9,11-12,15,19,22-27H,3,6-7,10,13-14,16H2,1H3
InChI_3D	1S/C22H32N2O5S/c1-30(28,29)24-20-15-18(11-12-21(20)26)22(27)16-23-19(10-6-3-7-13-25)14-17-8-4-2-5-9-17/h2,4-5,8-9,11-12,15,19,22-27H,3,6-7,10,13-14,16H2,1H3/t19-,22-/m1/s1
AuxInfo	1/0/N:13,1,15,2,3,16,17,4,5,18,6,7,20,14,8,19,9,10,22,11,12,21,24,23,28,27,29,25,26,30/E:(4,5)(8,9)(28,29)/CRV:30.6/rA:62cCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;;s9;;s15;s15;s16;;s17;s10s19;s14s18;s11;s19s22;;;s12;s20;s21;s13s23d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s27;s28;s29;/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;6.1071,.6097,0;0,3.0104,0;0,7.0104,0;0,6.0104,0;0,8.0104,0;0,5.0104,0;1.5,4.8764,0;0,9.0104,0;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;0,10.0104,0;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;6.3584,1.042,0;5.8558,.1775,0;6.5394,.3585,0;.5,3.0104,0;-.5,3.0104,0;.5,7.0104,0;-.5,7.0104,0;-.5,6.0104,0;.5,6.0104,0;.5,8.0104,0;-.5,8.0104,0;-.5,5.0104,0;.5,5.0104,0;1.067,5.1264,0;1.933,4.6264,0;.5,9.0104,0;-.5,9.0104,0;1.567,5.9925,0;-.5,4.0104,0;3.9443,1.3661,0;1.25,3.5774,0;6.5556,3.6123,0;.433,10.2604,0;2.25,7.0415,0;
Duplicates	CHEMBL103219_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103219_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103219_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103219_s0_p0.sdf