CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02535_p0 (2809)

Formula C₁₃H₂₁N₃O₅S

MW 331.39

InChIKey QGGYVKRXFQLYQD-GFJIPZKJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 43

Rotat_Bonds 11

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.34

logP 1.928

PSA 142.12

MR 79.345

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.89899

PM7_Total_Energy_ev -4091.45377

PM7_Electronic_Energy_ev -29066.31875

PM7_Dipole_Debye 4.10908

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.785

PM7_LUMO_Energy_ev -0.89

PM7_COSMO_Area_square_ang 344.8

PM7_COSMO_Volue_cubic_ang 395.85

PM7_Electron_Affinity_ev 0.89

PM7_Ionization_Energy_ev 9.785

PM7_Energy_Gap_ev 8.895

PM7_Global_Hardness_ev 4.4475

PM7_Global_Softness_ev 0.22484541877459246

PM7_Chemical_Potential_ev -5.3375

PM7_Electronigativity_ev 5.3375

PM7_Back_Donation_Energy_ev -1.111875

PM7_Electrophilicity_ev 3.202800028105677

OPENEYE_Name ~{N}-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-sulfamoyl-benzamide

SMILES c1cc(ccc1C(=O)NCCOCCOCCN)S(=O)(=O)N

Canonical_SMILES NCCOCCOCCNC(=O)c1ccc(cc1)S(=O)(=O)N

InChI 1/C13H21N3O5S/c14-5-7-20-9-10-21-8-6-16-13(17)11-1-3-12(4-2-11)22(15,18)19/h1-4H,5-10,14H2,(H,16,17)(H2,15,18,19)/f/h16H,15H2

InChI_3D 1S/C13H21N3O5S/c14-5-7-20-9-10-21-8-6-16-13(17)11-1-3-12(4-2-11)22(15,18)19/h1-4H,5-10,14H2,(H,16,17)(H2,15,18,19)

AuxInfo 1/1/N:1,2,3,4,8,9,10,11,12,13,5,6,7,14,15,16,17,18,19,20,21,22/E:(1,2)(3,4)(18,19)/F:m/E:m/CRV:22.6/rA:43nCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s8;s9;;s12;s8;;s7s9;d7;;;s10s12;s11s13;s6s15d18d19;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-9.5,0;.866,-2.5,0;.866,-8.5,0;.866,-3.5,0;.866,-6.5,0;.866,-5.5,0;.866,-10.5,0;0,4.0104,0;.866,-1.5,0;-.866,-1.5,0;-1,3.0104,0;1,3.0104,0;.866,-7.5,0;.866,-4.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.366,-9.5,0;.366,-9.5,0;.366,-2.5,0;1.366,-2.5,0;.366,-8.5,0;1.366,-8.5,0;1.366,-3.5,0;.366,-3.5,0;1.366,-6.5,0;.366,-6.5,0;.366,-5.5,0;1.366,-5.5,0;1.299,-10.75,0;.433,-10.75,0;-.433,4.2604,0;.433,4.2604,0;1.299,-1.25,0;

Duplicates DB02535_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02535_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02535_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02535_p0.sdf

Formula	C₁₃H₂₁N₃O₅S
MW	331.39
InChIKey	QGGYVKRXFQLYQD-GFJIPZKJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	43
Rotat_Bonds	11
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.34
logP	1.928
PSA	142.12
MR	79.345
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.89899
PM7_Total_Energy_ev	-4091.45377
PM7_Electronic_Energy_ev	-29066.31875
PM7_Dipole_Debye	4.10908
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.785
PM7_LUMO_Energy_ev	-0.89
PM7_COSMO_Area_square_ang	344.8
PM7_COSMO_Volue_cubic_ang	395.85
PM7_Electron_Affinity_ev	0.89
PM7_Ionization_Energy_ev	9.785
PM7_Energy_Gap_ev	8.895
PM7_Global_Hardness_ev	4.4475
PM7_Global_Softness_ev	0.22484541877459246
PM7_Chemical_Potential_ev	-5.3375
PM7_Electronigativity_ev	5.3375
PM7_Back_Donation_Energy_ev	-1.111875
PM7_Electrophilicity_ev	3.202800028105677
OPENEYE_Name	~{N}-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-sulfamoyl-benzamide
SMILES	c1cc(ccc1C(=O)NCCOCCOCCN)S(=O)(=O)N
Canonical_SMILES	NCCOCCOCCNC(=O)c1ccc(cc1)S(=O)(=O)N
InChI	1/C13H21N3O5S/c14-5-7-20-9-10-21-8-6-16-13(17)11-1-3-12(4-2-11)22(15,18)19/h1-4H,5-10,14H2,(H,16,17)(H2,15,18,19)/f/h16H,15H2
InChI_3D	1S/C13H21N3O5S/c14-5-7-20-9-10-21-8-6-16-13(17)11-1-3-12(4-2-11)22(15,18)19/h1-4H,5-10,14H2,(H,16,17)(H2,15,18,19)
AuxInfo	1/1/N:1,2,3,4,8,9,10,11,12,13,5,6,7,14,15,16,17,18,19,20,21,22/E:(1,2)(3,4)(18,19)/F:m/E:m/CRV:22.6/rA:43nCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s8;s9;;s12;s8;;s7s9;d7;;;s10s12;s11s13;s6s15d18d19;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-9.5,0;.866,-2.5,0;.866,-8.5,0;.866,-3.5,0;.866,-6.5,0;.866,-5.5,0;.866,-10.5,0;0,4.0104,0;.866,-1.5,0;-.866,-1.5,0;-1,3.0104,0;1,3.0104,0;.866,-7.5,0;.866,-4.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.366,-9.5,0;.366,-9.5,0;.366,-2.5,0;1.366,-2.5,0;.366,-8.5,0;1.366,-8.5,0;1.366,-3.5,0;.366,-3.5,0;1.366,-6.5,0;.366,-6.5,0;.366,-5.5,0;1.366,-5.5,0;1.299,-10.75,0;.433,-10.75,0;-.433,4.2604,0;.433,4.2604,0;1.299,-1.25,0;
Duplicates	DB02535_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02535_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02535_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02535_p0.sdf