CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105559_s0_p0 (5754)

Formula C₂₂H₂₅N₃O₄S

MW 427.52

InChIKey OSOPVAHQCXJRQE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.37

logP 4.3104

PSA 119.93

MR 116.854

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.07084

PM7_Total_Energy_ev -4955.28599

PM7_Electronic_Energy_ev -44056.96582

PM7_Dipole_Debye 8.28449

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.024

PM7_LUMO_Energy_ev -0.179

PM7_COSMO_Area_square_ang 389.6

PM7_COSMO_Volue_cubic_ang 518.33

PM7_Electron_Affinity_ev 0.179

PM7_Ionization_Energy_ev 9.024

PM7_Energy_Gap_ev 8.845

PM7_Global_Hardness_ev 4.4225

PM7_Global_Softness_ev 0.22611644997173544

PM7_Chemical_Potential_ev -4.6015

PM7_Electronigativity_ev 4.6015

PM7_Back_Donation_Energy_ev -1.105625

PM7_Electrophilicity_ev 2.3938724985867723

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

SMILES c1ccc(cc1)CC(c2ccncc2)NCC(c3ccc(c(c3)NS(=O)(=O)C)O)O

Canonical_SMILES O[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)CN[C@H](c1ccncc1)Cc1ccccc1

InChI 1/C22H25N3O4S/c1-30(28,29)25-20-14-18(7-8-21(20)26)22(27)15-24-19(17-9-11-23-12-10-17)13-16-5-3-2-4-6-16/h2-12,14,19,22,24-27H,13,15H2,1H3

InChI_3D 1S/C22H25N3O4S/c1-30(28,29)25-20-14-18(7-8-21(20)26)22(27)15-24-19(17-9-11-23-12-10-17)13-16-5-3-2-4-6-16/h2-12,14,19,22,24-27H,13,15H2,1H3/t19-,22+/m0/s1

AuxInfo 1/0/N:18,1,2,3,4,5,6,7,8,9,11,12,19,10,20,13,15,14,21,16,17,22,23,25,24,28,29,26,27,30/E:(3,4)(5,6)(9,10)(11,12)(28,29)/CRV:30.6/rA:55cCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;;d8;s9;d4s5;s6d10;s8d9;s10;s7d16;;s13;;s15s19;s14s20;s11d12;s16;s20s21;;;s17;s22;s18s24d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s18;s18;s18;s19;s19;s20;s20;s21;s22;s24;s25;s28;s29;/rC:3.7604,-2.75,0;3.2629,-1.8825,0;3.2629,-3.6175,0;2.2577,-1.8825,0;2.2577,-3.6175,0;-1.9975,-5.2127,0;-2.5001,-6.0832,0;-.8675,.4975,0;.8675,.4975,0;-3.5,-4.3452,0;-.8675,1.5027,0;.8675,1.5027,0;1.75,-2.75,0;-2.5,-4.3481,0;;-4.0026,-5.2157,0;-3.5052,-6.0891,0;-6.7577,-6.9396,0;0,-2.75,0;-1.5,-2.616,0;0,-1.75,0;-2,-3.4821,0;0,2.0104,0;-5.7526,-5.2105,0;-1,-1.75,0;-7.1197,-5.5725,0;-5.3906,-6.5776,0;-4.0052,-6.9552,0;-2.866,-2.9821,0;-6.2552,-6.0751,0;4.2604,-2.75,0;3.5135,-1.4498,0;3.5135,-4.0501,0;2.009,-1.4488,0;2.009,-4.0512,0;-1.4975,-5.2119,0;-2.2488,-6.5155,0;-1.3001,.2469,0;1.3001,.2469,0;-3.7494,-3.9118,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.3255,-7.1909,0;-7.19,-6.6884,0;-7.009,-7.3719,0;-.5,-2.75,0;0,-3.25,0;-1.067,-2.866,0;-1.933,-2.366,0;.5,-1.75,0;-1.567,-3.7321,0;-6.0013,-4.7768,0;-1.25,-1.317,0;-3.7552,-7.3882,0;-2.866,-2.4821,0;

Duplicates CHEMBL105559_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105559_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105559_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105559_s0_p0.sdf

Formula	C₂₂H₂₅N₃O₄S
MW	427.52
InChIKey	OSOPVAHQCXJRQE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.37
logP	4.3104
PSA	119.93
MR	116.854
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.07084
PM7_Total_Energy_ev	-4955.28599
PM7_Electronic_Energy_ev	-44056.96582
PM7_Dipole_Debye	8.28449
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.024
PM7_LUMO_Energy_ev	-0.179
PM7_COSMO_Area_square_ang	389.6
PM7_COSMO_Volue_cubic_ang	518.33
PM7_Electron_Affinity_ev	0.179
PM7_Ionization_Energy_ev	9.024
PM7_Energy_Gap_ev	8.845
PM7_Global_Hardness_ev	4.4225
PM7_Global_Softness_ev	0.22611644997173544
PM7_Chemical_Potential_ev	-4.6015
PM7_Electronigativity_ev	4.6015
PM7_Back_Donation_Energy_ev	-1.105625
PM7_Electrophilicity_ev	2.3938724985867723
OPENEYE_Name	~{N}-[2-hydroxy-5-[(1~{S})-1-hydroxy-2-[[(1~{S})-2-phenyl-1-(4-pyridyl)ethyl]amino]ethyl]phenyl]methanesulfonamide
SMILES	c1ccc(cc1)CC(c2ccncc2)NCC(c3ccc(c(c3)NS(=O)(=O)C)O)O
Canonical_SMILES	O[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)CN[C@H](c1ccncc1)Cc1ccccc1
InChI	1/C22H25N3O4S/c1-30(28,29)25-20-14-18(7-8-21(20)26)22(27)15-24-19(17-9-11-23-12-10-17)13-16-5-3-2-4-6-16/h2-12,14,19,22,24-27H,13,15H2,1H3
InChI_3D	1S/C22H25N3O4S/c1-30(28,29)25-20-14-18(7-8-21(20)26)22(27)15-24-19(17-9-11-23-12-10-17)13-16-5-3-2-4-6-16/h2-12,14,19,22,24-27H,13,15H2,1H3/t19-,22+/m0/s1
AuxInfo	1/0/N:18,1,2,3,4,5,6,7,8,9,11,12,19,10,20,13,15,14,21,16,17,22,23,25,24,28,29,26,27,30/E:(3,4)(5,6)(9,10)(11,12)(28,29)/CRV:30.6/rA:55cCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;;d8;s9;d4s5;s6d10;s8d9;s10;s7d16;;s13;;s15s19;s14s20;s11d12;s16;s20s21;;;s17;s22;s18s24d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s18;s18;s18;s19;s19;s20;s20;s21;s22;s24;s25;s28;s29;/rC:3.7604,-2.75,0;3.2629,-1.8825,0;3.2629,-3.6175,0;2.2577,-1.8825,0;2.2577,-3.6175,0;-1.9975,-5.2127,0;-2.5001,-6.0832,0;-.8675,.4975,0;.8675,.4975,0;-3.5,-4.3452,0;-.8675,1.5027,0;.8675,1.5027,0;1.75,-2.75,0;-2.5,-4.3481,0;;-4.0026,-5.2157,0;-3.5052,-6.0891,0;-6.7577,-6.9396,0;0,-2.75,0;-1.5,-2.616,0;0,-1.75,0;-2,-3.4821,0;0,2.0104,0;-5.7526,-5.2105,0;-1,-1.75,0;-7.1197,-5.5725,0;-5.3906,-6.5776,0;-4.0052,-6.9552,0;-2.866,-2.9821,0;-6.2552,-6.0751,0;4.2604,-2.75,0;3.5135,-1.4498,0;3.5135,-4.0501,0;2.009,-1.4488,0;2.009,-4.0512,0;-1.4975,-5.2119,0;-2.2488,-6.5155,0;-1.3001,.2469,0;1.3001,.2469,0;-3.7494,-3.9118,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.3255,-7.1909,0;-7.19,-6.6884,0;-7.009,-7.3719,0;-.5,-2.75,0;0,-3.25,0;-1.067,-2.866,0;-1.933,-2.366,0;.5,-1.75,0;-1.567,-3.7321,0;-6.0013,-4.7768,0;-1.25,-1.317,0;-3.7552,-7.3882,0;-2.866,-2.4821,0;
Duplicates	CHEMBL105559_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105559_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105559_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105559_s0_p0.sdf