CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13623_p0_t1 (11396)

Formula C₁₅H₂₂N₃O₂S

MW 308.42

InChIKey WWNUCVSRRUDYPP-TULRPDFUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.78

logP 2.538

PSA 76.88

MR 89.8934

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 106.39163

PM7_Total_Energy_ev -3458.34452

PM7_Electronic_Energy_ev -26329.07796

PM7_Dipole_Debye 8.03759

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.461

PM7_LUMO_Energy_ev -3.945

PM7_COSMO_Area_square_ang 319.27

PM7_COSMO_Volue_cubic_ang 366.79

PM7_Electron_Affinity_ev 3.945

PM7_Ionization_Energy_ev 11.461

PM7_Energy_Gap_ev 7.516

PM7_Global_Hardness_ev 3.758

PM7_Global_Softness_ev 0.2660989888238425

PM7_Chemical_Potential_ev -7.703

PM7_Electronigativity_ev 7.703

PM7_Back_Donation_Energy_ev -0.9395

PM7_Electrophilicity_ev 7.89465260777009

OPENEYE_Name 4-[2-[(6-ethoxy-1~{H}-benzimidazol-2-yl)sulfanyl]ethyl]morpholin-4-ium

SMILES c1cc(cc2c1nc([nH]2)SCC[NH+]3CCOCC3)OCC

Canonical_SMILES CCOc1ccc2c(c1)[nH]c(n2)SCC[NH+]1CCOCC1

InChI 1/C15H21N3O2S/c1-2-20-12-3-4-13-14(11-12)17-15(16-13)21-10-7-18-5-8-19-9-6-18/h3-4,11H,2,5-10H2,1H3,(H,16,17)/p+1/fC15H22N3O2S/h17-18H/q+1

InChI_3D 1S/C15H21N3O2S/c1-2-20-12-3-4-13-14(11-12)17-15(16-13)21-10-7-18-5-8-19-9-6-18/h3-4,11H,2,5-10H2,1H3,(H,16,17)/p+1

AuxInfo 1/1/N:12,14,2,1,8,9,13,10,11,15,3,6,4,5,7,16,17,18,19,20,21/E:(5,6)(8,9)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCNNN+OOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;;s8;s9;;;s12;s13;s4d7;s5s7;s8s9s13;s10s11;s6s14;s7s15;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s17;s18;/rC:.868,-.4979,0;;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;3.2858,.5022,0;6.3304,4.7355,0;6.9255,3.1057,0;7.2746,5.0802,0;7.8697,3.4505,0;-2.5966,.4982,0;5.2857,2.2344,0;-1.732,1.0008,0;4.7857,1.3683,0;2.6938,-.3126,0;2.6938,1.3168,0;6.1606,3.75,0;8.0491,4.4395,0;-.8675,1.5033,0;4.2858,.5023,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;5.8304,4.734,0;6.2426,5.2277,0;7.1755,2.6727,0;6.5422,2.7847,0;7.0233,5.5125,0;7.656,5.4035,0;8.3697,3.449,0;7.9561,2.958,0;-2.8479,.9305,0;-2.3454,.066,0;-3.0289,.247,0;4.8527,2.4843,0;5.7187,1.9844,0;-1.9833,1.433,0;-1.4808,.5685,0;5.2188,1.1183,0;4.3527,1.6183,0;2.8483,1.7923,0;5.6904,3.92,0;

Duplicates DB13623_p0_t1;DB13623_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13623_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13623_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13623_p0_t1.sdf

Formula	C₁₅H₂₂N₃O₂S
MW	308.42
InChIKey	WWNUCVSRRUDYPP-TULRPDFUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.78
logP	2.538
PSA	76.88
MR	89.8934
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	106.39163
PM7_Total_Energy_ev	-3458.34452
PM7_Electronic_Energy_ev	-26329.07796
PM7_Dipole_Debye	8.03759
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.461
PM7_LUMO_Energy_ev	-3.945
PM7_COSMO_Area_square_ang	319.27
PM7_COSMO_Volue_cubic_ang	366.79
PM7_Electron_Affinity_ev	3.945
PM7_Ionization_Energy_ev	11.461
PM7_Energy_Gap_ev	7.516
PM7_Global_Hardness_ev	3.758
PM7_Global_Softness_ev	0.2660989888238425
PM7_Chemical_Potential_ev	-7.703
PM7_Electronigativity_ev	7.703
PM7_Back_Donation_Energy_ev	-0.9395
PM7_Electrophilicity_ev	7.89465260777009
OPENEYE_Name	4-[2-[(6-ethoxy-1~{H}-benzimidazol-2-yl)sulfanyl]ethyl]morpholin-4-ium
SMILES	c1cc(cc2c1nc([nH]2)SCC[NH+]3CCOCC3)OCC
Canonical_SMILES	CCOc1ccc2c(c1)[nH]c(n2)SCC[NH+]1CCOCC1
InChI	1/C15H21N3O2S/c1-2-20-12-3-4-13-14(11-12)17-15(16-13)21-10-7-18-5-8-19-9-6-18/h3-4,11H,2,5-10H2,1H3,(H,16,17)/p+1/fC15H22N3O2S/h17-18H/q+1
InChI_3D	1S/C15H21N3O2S/c1-2-20-12-3-4-13-14(11-12)17-15(16-13)21-10-7-18-5-8-19-9-6-18/h3-4,11H,2,5-10H2,1H3,(H,16,17)/p+1
AuxInfo	1/1/N:12,14,2,1,8,9,13,10,11,15,3,6,4,5,7,16,17,18,19,20,21/E:(5,6)(8,9)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCNNN+OOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;;s8;s9;;;s12;s13;s4d7;s5s7;s8s9s13;s10s11;s6s14;s7s15;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s17;s18;/rC:.868,-.4979,0;;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;3.2858,.5022,0;6.3304,4.7355,0;6.9255,3.1057,0;7.2746,5.0802,0;7.8697,3.4505,0;-2.5966,.4982,0;5.2857,2.2344,0;-1.732,1.0008,0;4.7857,1.3683,0;2.6938,-.3126,0;2.6938,1.3168,0;6.1606,3.75,0;8.0491,4.4395,0;-.8675,1.5033,0;4.2858,.5023,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;5.8304,4.734,0;6.2426,5.2277,0;7.1755,2.6727,0;6.5422,2.7847,0;7.0233,5.5125,0;7.656,5.4035,0;8.3697,3.449,0;7.9561,2.958,0;-2.8479,.9305,0;-2.3454,.066,0;-3.0289,.247,0;4.8527,2.4843,0;5.7187,1.9844,0;-1.9833,1.433,0;-1.4808,.5685,0;5.2188,1.1183,0;4.3527,1.6183,0;2.8483,1.7923,0;5.6904,3.92,0;
Duplicates	DB13623_p0_t1;DB13623_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13623_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13623_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13623_p0_t1.sdf