CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103096_s0_p7 (3191)

Formula C₁₉H₂₄N₂O₇S

MW 424.47

InChIKey GYNIGZFGUDCHBW-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 55

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 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.13

logP 1.2204

PSA 158.15

MR 108.901

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -238.55154

PM7_Total_Energy_ev -5272.72477

PM7_Electronic_Energy_ev -46981.1436

PM7_Dipole_Debye 12.46419

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.524

PM7_LUMO_Energy_ev -0.746

PM7_COSMO_Area_square_ang 343.97

PM7_COSMO_Volue_cubic_ang 491.93

PM7_Electron_Affinity_ev 0.746

PM7_Ionization_Energy_ev 8.524

PM7_Energy_Gap_ev 7.778

PM7_Global_Hardness_ev 3.889

PM7_Global_Softness_ev 0.2571355104139882

PM7_Chemical_Potential_ev -4.635

PM7_Electronigativity_ev 4.635

PM7_Back_Donation_Energy_ev -0.97225

PM7_Electrophilicity_ev 2.7620500128567755

OPENEYE_Name 2-[4-[2-[[(2~{R})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]ammonio]ethyl]phenoxy]acetate

SMILES c1cc(ccc1CC[NH2+]CC(c2ccc(c(c2)NS(=O)(=O)C)O)O)OCC(=O)[O-]

Canonical_SMILES OC(=O)COc1ccc(cc1)CC[NH2+]C[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/h20H

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)/p+1/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:m/E:m/CRV:29.6/rA:53cCCCCCCCCCCCCCCCCCCCNN+OOOOO-OOSHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;s21;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-6.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-7.5027,0;-.8675,-6.4975,0;;0,-6,0;-.8675,-7.5027,0;0,2.0104,0;0,-8.0104,0;-1.7321,4.0104,0;-2.3915,-10.3732,0;0,-1,0;-.866,3.5104,0;0,-2,0;0,-4,0;0,-5,0;-2.3856,-8.3732,0;0,-3,0;-1.7321,5.0104,0;-3.3886,-9.3703,0;-1.3886,-9.3762,0;0,-9.0104,0;-2.5981,3.5104,0;-1,-5,0;0,3.0104,0;-2.3886,-9.3732,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-6.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-7.7514,0;-1.3002,-6.2469,0;-1.8915,-10.3747,0;-2.8915,-10.3717,0;-2.393,-10.8732,0;.5,-1,0;-.5,-1,0;-.616,3.9434,0;-1.116,3.0774,0;.5,-2,0;-.5,-2,0;-.5,-4,0;.5,-4,0;.5,-5,0;-2.8179,-8.1219,0;.5,-3,0;.433,-9.2604,0;-1.25,-4.567,0;-.5,-3,0;

Duplicates CHEMBL103096_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103096_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103096_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103096_s0_p7.sdf

Formula	C₁₉H₂₄N₂O₇S
MW	424.47
InChIKey	GYNIGZFGUDCHBW-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	55
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	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.13
logP	1.2204
PSA	158.15
MR	108.901
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-238.55154
PM7_Total_Energy_ev	-5272.72477
PM7_Electronic_Energy_ev	-46981.1436
PM7_Dipole_Debye	12.46419
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.524
PM7_LUMO_Energy_ev	-0.746
PM7_COSMO_Area_square_ang	343.97
PM7_COSMO_Volue_cubic_ang	491.93
PM7_Electron_Affinity_ev	0.746
PM7_Ionization_Energy_ev	8.524
PM7_Energy_Gap_ev	7.778
PM7_Global_Hardness_ev	3.889
PM7_Global_Softness_ev	0.2571355104139882
PM7_Chemical_Potential_ev	-4.635
PM7_Electronigativity_ev	4.635
PM7_Back_Donation_Energy_ev	-0.97225
PM7_Electrophilicity_ev	2.7620500128567755
OPENEYE_Name	2-[4-[2-[[(2~{R})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]ammonio]ethyl]phenoxy]acetate
SMILES	c1cc(ccc1CC[NH2+]CC(c2ccc(c(c2)NS(=O)(=O)C)O)O)OCC(=O)[O-]
Canonical_SMILES	OC(=O)COc1ccc(cc1)CC[NH2+]C[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/h20H
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)/p+1/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:m/E:m/CRV:29.6/rA:53cCCCCCCCCCCCCCCCCCCCNN+OOOOO-OOSHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;s21;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-6.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-7.5027,0;-.8675,-6.4975,0;;0,-6,0;-.8675,-7.5027,0;0,2.0104,0;0,-8.0104,0;-1.7321,4.0104,0;-2.3915,-10.3732,0;0,-1,0;-.866,3.5104,0;0,-2,0;0,-4,0;0,-5,0;-2.3856,-8.3732,0;0,-3,0;-1.7321,5.0104,0;-3.3886,-9.3703,0;-1.3886,-9.3762,0;0,-9.0104,0;-2.5981,3.5104,0;-1,-5,0;0,3.0104,0;-2.3886,-9.3732,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-6.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-7.7514,0;-1.3002,-6.2469,0;-1.8915,-10.3747,0;-2.8915,-10.3717,0;-2.393,-10.8732,0;.5,-1,0;-.5,-1,0;-.616,3.9434,0;-1.116,3.0774,0;.5,-2,0;-.5,-2,0;-.5,-4,0;.5,-4,0;.5,-5,0;-2.8179,-8.1219,0;.5,-3,0;.433,-9.2604,0;-1.25,-4.567,0;-.5,-3,0;
Duplicates	CHEMBL103096_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103096_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103096_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103096_s0_p7.sdf