CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109700_s0_p0 (10440)

Formula C₁₃H₂₃N₃O₅S

MW 333.4

InChIKey BJECEWJIXVBYJX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 45

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.93

logP 0.9801

PSA 119.51

MR 82.4242

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -170.81242

PM7_Total_Energy_ev -4118.1058

PM7_Electronic_Energy_ev -31097.22293

PM7_Dipole_Debye 7.28294

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.688

PM7_LUMO_Energy_ev -0.163

PM7_COSMO_Area_square_ang 326.07

PM7_COSMO_Volue_cubic_ang 404.08

PM7_Electron_Affinity_ev 0.163

PM7_Ionization_Energy_ev 8.688

PM7_Energy_Gap_ev 8.525

PM7_Global_Hardness_ev 4.2625

PM7_Global_Softness_ev 0.23460410557184752

PM7_Chemical_Potential_ev -4.4255

PM7_Electronigativity_ev 4.4255

PM7_Back_Donation_Energy_ev -1.065625

PM7_Electrophilicity_ev 2.2973665982404694

OPENEYE_Name 1-[(2~{R})-3-[2-(dimethylsulfamoylamino)ethylamino]-2-hydroxy-propoxy]-4-hydroxy-benzene

SMILES c1cc(ccc1O)OCC(CNCCNS(=O)(=O)N(C)C)O

Canonical_SMILES O[C@@H](COc1ccc(cc1)O)CNCCNS(=O)(=O)N(C)C

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

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/t12-/m1/s1

AuxInfo 1/0/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)/CRV:22.6/rA:45cCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;6.0622,8.5104,0;5.1962,10.0104,0;3.4641,6.0104,0;3.4641,7.0104,0;2.5981,4.5104,0;.866,3.5104,0;1.7321,4.0104,0;3.4641,5.0104,0;3.4641,8.0104,0;5.1962,9.0104,0;4.8301,7.6444,0;3.8301,9.3764,0;0,-1,0;1.2321,4.8764,0;0,3.0104,0;4.3301,8.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.8122,8.0774,0;6.3122,8.9434,0;6.4952,8.2604,0;5.6962,10.0104,0;4.6962,10.0104,0;5.1962,10.5104,0;2.9641,6.0104,0;3.9641,6.0104,0;3.9641,7.0104,0;2.9641,7.0104,0;2.8481,4.0774,0;2.3481,4.9434,0;.616,3.9434,0;1.116,3.0774,0;1.9821,3.5774,0;3.8971,4.7604,0;3.0311,8.2604,0;.433,-1.25,0;1.4821,5.3094,0;

Duplicates CHEMBL109700_s0_p0;CHEMBL1201989_m2_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109700_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109700_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109700_s0_p0.sdf

Formula	C₁₃H₂₃N₃O₅S
MW	333.4
InChIKey	BJECEWJIXVBYJX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	45
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.93
logP	0.9801
PSA	119.51
MR	82.4242
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-170.81242
PM7_Total_Energy_ev	-4118.1058
PM7_Electronic_Energy_ev	-31097.22293
PM7_Dipole_Debye	7.28294
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.688
PM7_LUMO_Energy_ev	-0.163
PM7_COSMO_Area_square_ang	326.07
PM7_COSMO_Volue_cubic_ang	404.08
PM7_Electron_Affinity_ev	0.163
PM7_Ionization_Energy_ev	8.688
PM7_Energy_Gap_ev	8.525
PM7_Global_Hardness_ev	4.2625
PM7_Global_Softness_ev	0.23460410557184752
PM7_Chemical_Potential_ev	-4.4255
PM7_Electronigativity_ev	4.4255
PM7_Back_Donation_Energy_ev	-1.065625
PM7_Electrophilicity_ev	2.2973665982404694
OPENEYE_Name	1-[(2~{R})-3-[2-(dimethylsulfamoylamino)ethylamino]-2-hydroxy-propoxy]-4-hydroxy-benzene
SMILES	c1cc(ccc1O)OCC(CNCCNS(=O)(=O)N(C)C)O
Canonical_SMILES	O[C@@H](COc1ccc(cc1)O)CNCCNS(=O)(=O)N(C)C
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
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/t12-/m1/s1
AuxInfo	1/0/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)/CRV:22.6/rA:45cCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;6.0622,8.5104,0;5.1962,10.0104,0;3.4641,6.0104,0;3.4641,7.0104,0;2.5981,4.5104,0;.866,3.5104,0;1.7321,4.0104,0;3.4641,5.0104,0;3.4641,8.0104,0;5.1962,9.0104,0;4.8301,7.6444,0;3.8301,9.3764,0;0,-1,0;1.2321,4.8764,0;0,3.0104,0;4.3301,8.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.8122,8.0774,0;6.3122,8.9434,0;6.4952,8.2604,0;5.6962,10.0104,0;4.6962,10.0104,0;5.1962,10.5104,0;2.9641,6.0104,0;3.9641,6.0104,0;3.9641,7.0104,0;2.9641,7.0104,0;2.8481,4.0774,0;2.3481,4.9434,0;.616,3.9434,0;1.116,3.0774,0;1.9821,3.5774,0;3.8971,4.7604,0;3.0311,8.2604,0;.433,-1.25,0;1.4821,5.3094,0;
Duplicates	CHEMBL109700_s0_p0;CHEMBL1201989_m2_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109700_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109700_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109700_s0_p0.sdf