CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02535_p7 (2810)

Formula C₁₃H₂₂N₃O₅S

MW 332.39

InChIKey QGGYVKRXFQLYQD-DTZCDRFPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 44

Rotat_Bonds 11

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.34

logP 0.5109

PSA 143.74

MR 80.6027

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.66161

PM7_Total_Energy_ev -4099.03478

PM7_Electronic_Energy_ev -29449.81321

PM7_Dipole_Debye 13.79518

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.827

PM7_LUMO_Energy_ev -3.624

PM7_COSMO_Area_square_ang 338.09

PM7_COSMO_Volue_cubic_ang 382.14

PM7_Electron_Affinity_ev 3.624

PM7_Ionization_Energy_ev 12.827

PM7_Energy_Gap_ev 9.203

PM7_Global_Hardness_ev 4.6015

PM7_Global_Softness_ev 0.21732043898728676

PM7_Chemical_Potential_ev -8.2255

PM7_Electronigativity_ev 8.2255

PM7_Back_Donation_Energy_ev -1.150375

PM7_Electrophilicity_ev 7.351825518852548

OPENEYE_Name 2-[2-[2-[(4-sulfamoylbenzoyl)amino]ethoxy]ethoxy]ethylammonium

SMILES c1cc(ccc1C(=O)NCCOCCOCC[NH3+])S(=O)(=O)N

Canonical_SMILES [NH3+]CCOCCOCCNC(=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)/p+1/fC13H22N3O5S/h14,16H,15H2/q+1

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)/p+1

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:44nCCCCCCCCCCCCCN+NNOOOOOSHHHHHHHHHHHHHHHHHHHHHH/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;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1.75,0;7.7942,1.75,0;1.7321,-1.75,0;6.9282,1.25,0;2.5981,-1.25,0;5.1962,.25,0;4.3301,-.25,0;8.6603,2.25,0;0,4.0104,0;.866,-2.25,0;-.866,-2.25,0;-1,3.0104,0;1,3.0104,0;6.0622,.75,0;3.4641,-.75,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;8.0442,1.317,0;7.5442,2.183,0;1.4821,-1.317,0;1.9821,-2.183,0;6.6782,1.683,0;7.1782,.817,0;2.8481,-1.683,0;2.3481,-.817,0;5.4462,-.183,0;4.9462,.683,0;4.0801,.183,0;4.5801,-.683,0;8.9103,1.817,0;8.4103,2.683,0;-.433,4.2604,0;.433,4.2604,0;.866,-2.75,0;9.0933,2.5,0;

Duplicates DB02535_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02535_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02535_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02535_p7.sdf

Formula	C₁₃H₂₂N₃O₅S
MW	332.39
InChIKey	QGGYVKRXFQLYQD-DTZCDRFPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	44
Rotat_Bonds	11
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.34
logP	0.5109
PSA	143.74
MR	80.6027
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.66161
PM7_Total_Energy_ev	-4099.03478
PM7_Electronic_Energy_ev	-29449.81321
PM7_Dipole_Debye	13.79518
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.827
PM7_LUMO_Energy_ev	-3.624
PM7_COSMO_Area_square_ang	338.09
PM7_COSMO_Volue_cubic_ang	382.14
PM7_Electron_Affinity_ev	3.624
PM7_Ionization_Energy_ev	12.827
PM7_Energy_Gap_ev	9.203
PM7_Global_Hardness_ev	4.6015
PM7_Global_Softness_ev	0.21732043898728676
PM7_Chemical_Potential_ev	-8.2255
PM7_Electronigativity_ev	8.2255
PM7_Back_Donation_Energy_ev	-1.150375
PM7_Electrophilicity_ev	7.351825518852548
OPENEYE_Name	2-[2-[2-[(4-sulfamoylbenzoyl)amino]ethoxy]ethoxy]ethylammonium
SMILES	c1cc(ccc1C(=O)NCCOCCOCC[NH3+])S(=O)(=O)N
Canonical_SMILES	[NH3+]CCOCCOCCNC(=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)/p+1/fC13H22N3O5S/h14,16H,15H2/q+1
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)/p+1
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:44nCCCCCCCCCCCCCN+NNOOOOOSHHHHHHHHHHHHHHHHHHHHHH/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;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1.75,0;7.7942,1.75,0;1.7321,-1.75,0;6.9282,1.25,0;2.5981,-1.25,0;5.1962,.25,0;4.3301,-.25,0;8.6603,2.25,0;0,4.0104,0;.866,-2.25,0;-.866,-2.25,0;-1,3.0104,0;1,3.0104,0;6.0622,.75,0;3.4641,-.75,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;8.0442,1.317,0;7.5442,2.183,0;1.4821,-1.317,0;1.9821,-2.183,0;6.6782,1.683,0;7.1782,.817,0;2.8481,-1.683,0;2.3481,-.817,0;5.4462,-.183,0;4.9462,.683,0;4.0801,.183,0;4.5801,-.683,0;8.9103,1.817,0;8.4103,2.683,0;-.433,4.2604,0;.433,4.2604,0;.866,-2.75,0;9.0933,2.5,0;
Duplicates	DB02535_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02535_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02535_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02535_p7.sdf