CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109700_s0_p7 (10441)

Formula C₁₃H₂₄N₃O₅S

MW 334.41

InChIKey BJECEWJIXVBYJX-CLJXRJLVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 46

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.93

logP -0.437

PSA 124.09

MR 83.6819

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.15087

PM7_Total_Energy_ev -4125.67814

PM7_Electronic_Energy_ev -32138.4891

PM7_Dipole_Debye 5.0285

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.525

PM7_LUMO_Energy_ev -3.396

PM7_COSMO_Area_square_ang 321.08

PM7_COSMO_Volue_cubic_ang 396.07

PM7_Electron_Affinity_ev 3.396

PM7_Ionization_Energy_ev 11.525

PM7_Energy_Gap_ev 8.129

PM7_Global_Hardness_ev 4.0645

PM7_Global_Softness_ev 0.24603272235207282

PM7_Chemical_Potential_ev -7.4605

PM7_Electronigativity_ev 7.4605

PM7_Back_Donation_Energy_ev -1.016125

PM7_Electrophilicity_ev 6.846975058432772

OPENEYE_Name 2-(dimethylsulfamoylamino)ethyl-[(2~{R})-2-hydroxy-3-(4-hydroxyphenoxy)propyl]ammonium

SMILES c1cc(ccc1O)OCC(C[NH2+]CCNS(=O)(=O)N(C)C)O

Canonical_SMILES O[C@H](C[NH2+]CCNS(=O)(=O)N(C)C)COc1ccc(cc1)O

InChI 1/C13H23N3O5S/c1-16(2)22(19,20)15-8-7-14-9-12(18)10-21-13-5-3-11(17)4-6-13/h3-6,12,14-15,17-18H,7-10H2,1-2H3/p+1/fC13H24N3O5S/h14H/q+1

InChI_3D 1S/C13H23N3O5S/c1-16(2)22(19,20)15-8-7-14-9-12(18)10-21-13-5-3-11(17)4-6-13/h3-6,12,14-15,17-18H,7-10H2,1-2H3/p+1/t12-/m1/s1

AuxInfo 1/1/N:7,8,1,2,3,4,9,10,11,12,5,13,6,14,15,16,19,20,17,18,21,22/E:(1,2)(3,4)(5,6)(19,20)/F:m/E:m/CRV:22.6/rA:46cCCCCCCCCCCCCCN+NNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s9;;;s11s12;s9s11;s10;s7s8;;;s5;s13;s6s12;s15s16d17d18;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s19;s20;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-7.7942,4.5104,0;-8.6603,6.0104,0;-4.3301,5.5104,0;-5.1962,6.0104,0;-2.5981,4.5104,0;-.866,3.5104,0;-1.7321,4.0104,0;-3.4641,5.0104,0;-6.0622,6.5104,0;-7.7942,5.5104,0;-6.4282,5.1444,0;-7.4282,6.8764,0;0,-1,0;-1.2321,4.8764,0;0,3.0104,0;-6.9282,6.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-7.2942,4.5104,0;-8.2942,4.5104,0;-7.7942,4.0104,0;-8.9103,5.5774,0;-8.4103,6.4434,0;-9.0933,6.2604,0;-4.0801,5.9434,0;-4.5801,5.0774,0;-5.4462,5.5774,0;-4.9462,6.4434,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-.616,3.9434,0;-1.116,3.0774,0;-1.9821,3.5774,0;-3.2141,5.4434,0;-6.0622,7.0104,0;.433,-1.25,0;-1.4821,5.3094,0;-3.7141,4.5774,0;

Duplicates CHEMBL109700_s0_p7;CHEMBL1201989_m2_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109700_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109700_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109700_s0_p7.sdf

Formula	C₁₃H₂₄N₃O₅S
MW	334.41
InChIKey	BJECEWJIXVBYJX-CLJXRJLVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	46
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.93
logP	-0.437
PSA	124.09
MR	83.6819
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.15087
PM7_Total_Energy_ev	-4125.67814
PM7_Electronic_Energy_ev	-32138.4891
PM7_Dipole_Debye	5.0285
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.525
PM7_LUMO_Energy_ev	-3.396
PM7_COSMO_Area_square_ang	321.08
PM7_COSMO_Volue_cubic_ang	396.07
PM7_Electron_Affinity_ev	3.396
PM7_Ionization_Energy_ev	11.525
PM7_Energy_Gap_ev	8.129
PM7_Global_Hardness_ev	4.0645
PM7_Global_Softness_ev	0.24603272235207282
PM7_Chemical_Potential_ev	-7.4605
PM7_Electronigativity_ev	7.4605
PM7_Back_Donation_Energy_ev	-1.016125
PM7_Electrophilicity_ev	6.846975058432772
OPENEYE_Name	2-(dimethylsulfamoylamino)ethyl-[(2~{R})-2-hydroxy-3-(4-hydroxyphenoxy)propyl]ammonium
SMILES	c1cc(ccc1O)OCC(C[NH2+]CCNS(=O)(=O)N(C)C)O
Canonical_SMILES	O[C@H](C[NH2+]CCNS(=O)(=O)N(C)C)COc1ccc(cc1)O
InChI	1/C13H23N3O5S/c1-16(2)22(19,20)15-8-7-14-9-12(18)10-21-13-5-3-11(17)4-6-13/h3-6,12,14-15,17-18H,7-10H2,1-2H3/p+1/fC13H24N3O5S/h14H/q+1
InChI_3D	1S/C13H23N3O5S/c1-16(2)22(19,20)15-8-7-14-9-12(18)10-21-13-5-3-11(17)4-6-13/h3-6,12,14-15,17-18H,7-10H2,1-2H3/p+1/t12-/m1/s1
AuxInfo	1/1/N:7,8,1,2,3,4,9,10,11,12,5,13,6,14,15,16,19,20,17,18,21,22/E:(1,2)(3,4)(5,6)(19,20)/F:m/E:m/CRV:22.6/rA:46cCCCCCCCCCCCCCN+NNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s9;;;s11s12;s9s11;s10;s7s8;;;s5;s13;s6s12;s15s16d17d18;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s19;s20;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-7.7942,4.5104,0;-8.6603,6.0104,0;-4.3301,5.5104,0;-5.1962,6.0104,0;-2.5981,4.5104,0;-.866,3.5104,0;-1.7321,4.0104,0;-3.4641,5.0104,0;-6.0622,6.5104,0;-7.7942,5.5104,0;-6.4282,5.1444,0;-7.4282,6.8764,0;0,-1,0;-1.2321,4.8764,0;0,3.0104,0;-6.9282,6.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-7.2942,4.5104,0;-8.2942,4.5104,0;-7.7942,4.0104,0;-8.9103,5.5774,0;-8.4103,6.4434,0;-9.0933,6.2604,0;-4.0801,5.9434,0;-4.5801,5.0774,0;-5.4462,5.5774,0;-4.9462,6.4434,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-.616,3.9434,0;-1.116,3.0774,0;-1.9821,3.5774,0;-3.2141,5.4434,0;-6.0622,7.0104,0;.433,-1.25,0;-1.4821,5.3094,0;-3.7141,4.5774,0;
Duplicates	CHEMBL109700_s0_p7;CHEMBL1201989_m2_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109700_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109700_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109700_s0_p7.sdf