CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103096_s0_p0 (3190)

Formula C₁₉H₂₄N₂O₇S

MW 424.47

InChIKey GYNIGZFGUDCHBW-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.36

logP 2.6375

PSA 153.57

MR 107.643

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -244.12273

PM7_Total_Energy_ev -5273.4193

PM7_Electronic_Energy_ev -44904.41005

PM7_Dipole_Debye 8.1769

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.169

PM7_LUMO_Energy_ev -0.446

PM7_COSMO_Area_square_ang 375.27

PM7_COSMO_Volue_cubic_ang 504.69

PM7_Electron_Affinity_ev 0.446

PM7_Ionization_Energy_ev 9.169

PM7_Energy_Gap_ev 8.723

PM7_Global_Hardness_ev 4.3615

PM7_Global_Softness_ev 0.22927891780350798

PM7_Chemical_Potential_ev -4.8075

PM7_Electronigativity_ev 4.8075

PM7_Back_Donation_Energy_ev -1.090375

PM7_Electrophilicity_ev 2.649553622606901

OPENEYE_Name 2-[4-[2-[[(2~{R})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethyl]phenoxy]acetic acid

SMILES c1cc(ccc1CCNCC(c2ccc(c(c2)NS(=O)(=O)C)O)O)OCC(=O)O

Canonical_SMILES OC(=O)COc1ccc(cc1)CCNC[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)O

InChI 1/C19H24N2O7S/c1-29(26,27)21-16-10-14(4-7-17(16)22)18(23)11-20-9-8-13-2-5-15(6-3-13)28-12-19(24)25/h2-7,10,18,20-23H,8-9,11-12H2,1H3,(H,24,25)/f/h24H

InChI_3D 1S/C19H24N2O7S/c1-29(26,27)21-16-10-14(4-7-17(16)22)18(23)11-20-9-8-13-2-5-15(6-3-13)28-12-19(24)25/h2-7,10,18,20-23H,8-9,11-12H2,1H3,(H,24,25)/t18-/m0/s1

AuxInfo 1/1/N:14,1,2,3,4,5,6,15,17,7,18,16,8,9,11,10,12,19,13,21,20,25,27,22,26,23,24,28,29/E:(2,3)(5,6)(24,25)(26,27)/F:14,1,2,3,4,5,6,15,17,7,18,16,8,9,11,10,12,19,13,21,20,25,27,26,22,23,24,28,29/E:(2,3)(5,6)(26,27)/CRV:29.6/rA:53cCCCCCCCCCCCCCCCCCCCNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s7;s4d5;s6d10;;;s8;s13;s15;;s9s18;s10;s17s18;d13;;;s12;s13;s19;s11s16;s14s20d23d24;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s25;s26;s27;/rC:-.8675,.4975,0;.8675,.4975,0;-2.9975,-5.2127,0;-.8675,1.5027,0;.8675,1.5027,0;-3.5001,-6.0832,0;-4.5,-4.3452,0;;-3.5,-4.3481,0;-5.0026,-5.2157,0;0,2.0104,0;-4.5052,-6.0891,0;-1.7321,4.0104,0;-7.0077,-6.9418,0;0,-1.75,0;-.866,3.5104,0;-1,-1.75,0;-2.5,-2.616,0;-3,-3.4821,0;-6.0026,-5.2128,0;-2,-1.75,0;-1.7321,5.0104,0;-7.3697,-5.5747,0;-5.6406,-6.5799,0;-5.3802,-7.6047,0;-2.5981,3.5104,0;-3.866,-2.9821,0;0,3.0104,0;-6.5052,-6.0773,0;-1.3001,.2469,0;1.3001,.2469,0;-2.4975,-5.2119,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.2488,-6.5155,0;-4.7494,-3.9118,0;-6.5755,-7.1931,0;-7.44,-6.6906,0;-7.259,-7.3741,0;0,-2.25,0;.5,-1.75,0;-.616,3.9434,0;-1.116,3.0774,0;-1,-2.25,0;-1,-1.25,0;-2.933,-2.366,0;-2.067,-2.866,0;-2.567,-3.7321,0;-6.2513,-4.779,0;-2.25,-1.317,0;-5.1302,-8.0377,0;-3.0311,3.7604,0;-3.866,-2.4821,0;

Duplicates CHEMBL103096_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103096_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103096_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103096_s0_p0.sdf

Formula	C₁₉H₂₄N₂O₇S
MW	424.47
InChIKey	GYNIGZFGUDCHBW-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.36
logP	2.6375
PSA	153.57
MR	107.643
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-244.12273
PM7_Total_Energy_ev	-5273.4193
PM7_Electronic_Energy_ev	-44904.41005
PM7_Dipole_Debye	8.1769
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.169
PM7_LUMO_Energy_ev	-0.446
PM7_COSMO_Area_square_ang	375.27
PM7_COSMO_Volue_cubic_ang	504.69
PM7_Electron_Affinity_ev	0.446
PM7_Ionization_Energy_ev	9.169
PM7_Energy_Gap_ev	8.723
PM7_Global_Hardness_ev	4.3615
PM7_Global_Softness_ev	0.22927891780350798
PM7_Chemical_Potential_ev	-4.8075
PM7_Electronigativity_ev	4.8075
PM7_Back_Donation_Energy_ev	-1.090375
PM7_Electrophilicity_ev	2.649553622606901
OPENEYE_Name	2-[4-[2-[[(2~{R})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethyl]phenoxy]acetic acid
SMILES	c1cc(ccc1CCNCC(c2ccc(c(c2)NS(=O)(=O)C)O)O)OCC(=O)O
Canonical_SMILES	OC(=O)COc1ccc(cc1)CCNC[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)O
InChI	1/C19H24N2O7S/c1-29(26,27)21-16-10-14(4-7-17(16)22)18(23)11-20-9-8-13-2-5-15(6-3-13)28-12-19(24)25/h2-7,10,18,20-23H,8-9,11-12H2,1H3,(H,24,25)/f/h24H
InChI_3D	1S/C19H24N2O7S/c1-29(26,27)21-16-10-14(4-7-17(16)22)18(23)11-20-9-8-13-2-5-15(6-3-13)28-12-19(24)25/h2-7,10,18,20-23H,8-9,11-12H2,1H3,(H,24,25)/t18-/m0/s1
AuxInfo	1/1/N:14,1,2,3,4,5,6,15,17,7,18,16,8,9,11,10,12,19,13,21,20,25,27,22,26,23,24,28,29/E:(2,3)(5,6)(24,25)(26,27)/F:14,1,2,3,4,5,6,15,17,7,18,16,8,9,11,10,12,19,13,21,20,25,27,26,22,23,24,28,29/E:(2,3)(5,6)(26,27)/CRV:29.6/rA:53cCCCCCCCCCCCCCCCCCCCNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s7;s4d5;s6d10;;;s8;s13;s15;;s9s18;s10;s17s18;d13;;;s12;s13;s19;s11s16;s14s20d23d24;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s25;s26;s27;/rC:-.8675,.4975,0;.8675,.4975,0;-2.9975,-5.2127,0;-.8675,1.5027,0;.8675,1.5027,0;-3.5001,-6.0832,0;-4.5,-4.3452,0;;-3.5,-4.3481,0;-5.0026,-5.2157,0;0,2.0104,0;-4.5052,-6.0891,0;-1.7321,4.0104,0;-7.0077,-6.9418,0;0,-1.75,0;-.866,3.5104,0;-1,-1.75,0;-2.5,-2.616,0;-3,-3.4821,0;-6.0026,-5.2128,0;-2,-1.75,0;-1.7321,5.0104,0;-7.3697,-5.5747,0;-5.6406,-6.5799,0;-5.3802,-7.6047,0;-2.5981,3.5104,0;-3.866,-2.9821,0;0,3.0104,0;-6.5052,-6.0773,0;-1.3001,.2469,0;1.3001,.2469,0;-2.4975,-5.2119,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.2488,-6.5155,0;-4.7494,-3.9118,0;-6.5755,-7.1931,0;-7.44,-6.6906,0;-7.259,-7.3741,0;0,-2.25,0;.5,-1.75,0;-.616,3.9434,0;-1.116,3.0774,0;-1,-2.25,0;-1,-1.25,0;-2.933,-2.366,0;-2.067,-2.866,0;-2.567,-3.7321,0;-6.2513,-4.779,0;-2.25,-1.317,0;-5.1302,-8.0377,0;-3.0311,3.7604,0;-3.866,-2.4821,0;
Duplicates	CHEMBL103096_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103096_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103096_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103096_s0_p0.sdf