CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13623_p7_t0 (11397)

Formula C₁₅H₂₂N₃O₂S

MW 308.42

InChIKey WWNUCVSRRUDYPP-FKBUVIHZNA-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 127.33564

PM7_Total_Energy_ev -3457.74362

PM7_Electronic_Energy_ev -24448.66199

PM7_Dipole_Debye 16.43346

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.683

PM7_LUMO_Energy_ev -4.195

PM7_COSMO_Area_square_ang 343.4

PM7_COSMO_Volue_cubic_ang 369.19

PM7_Electron_Affinity_ev 4.195

PM7_Ionization_Energy_ev 10.683

PM7_Energy_Gap_ev 6.488

PM7_Global_Hardness_ev 3.244

PM7_Global_Softness_ev 0.3082614056720099

PM7_Chemical_Potential_ev -7.439

PM7_Electronigativity_ev 7.439

PM7_Back_Donation_Energy_ev -0.811

PM7_Electrophilicity_ev 8.529395961775586

OPENEYE_Name 4-[2-[(5-ethoxy-1~{H}-benzimidazol-2-yl)sulfanyl]ethyl]morpholin-4-ium

SMILES c1cc(cc2c1[nH]c(n2)SCC[NH+]3CCOCC3)OCC

Canonical_SMILES CCOc1ccc2c(c1)nc([nH]2)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/h16,18H/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:12,14,2,1,8,9,13,10,11,15,3,6,5,4,7,17,16,18,19,20,21/E:(5,6)(8,9)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCNNN+OOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;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,.5079,0;;.868,-1.5037,0;1.736,-1.0071,0;1.736,0,0;0,-1.0058,0;3.2858,-.5036,0;6.3304,3.7297,0;6.9255,2.0999,0;7.2746,4.0744,0;7.8697,2.4447,0;-2.5129,-2.8843,0;5.2857,1.2286,0;-1.5129,-2.8829,0;4.7857,.3625,0;2.6938,-1.3184,0;2.6938,.311,0;6.1606,2.7442,0;8.0491,3.4337,0;-1.5143,-1.8829,0;4.2858,-.5035,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;5.8304,3.7282,0;6.2426,4.2219,0;7.1755,1.6669,0;6.5422,1.7789,0;7.0233,4.5067,0;7.656,4.3977,0;8.3697,2.4432,0;7.9561,1.9522,0;-2.5122,-3.3843,0;-2.5136,-2.3843,0;-3.0129,-2.885,0;4.8527,1.4785,0;5.7187,.9786,0;-1.5122,-3.3829,0;-1.0129,-2.8822,0;5.2188,.1125,0;4.3527,.6125,0;2.8483,.7865,0;5.6904,2.9142,0;

Duplicates DB13623_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13623_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13623_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13623_p7_t0.sdf

Formula	C₁₅H₂₂N₃O₂S
MW	308.42
InChIKey	WWNUCVSRRUDYPP-FKBUVIHZNA-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	127.33564
PM7_Total_Energy_ev	-3457.74362
PM7_Electronic_Energy_ev	-24448.66199
PM7_Dipole_Debye	16.43346
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.683
PM7_LUMO_Energy_ev	-4.195
PM7_COSMO_Area_square_ang	343.4
PM7_COSMO_Volue_cubic_ang	369.19
PM7_Electron_Affinity_ev	4.195
PM7_Ionization_Energy_ev	10.683
PM7_Energy_Gap_ev	6.488
PM7_Global_Hardness_ev	3.244
PM7_Global_Softness_ev	0.3082614056720099
PM7_Chemical_Potential_ev	-7.439
PM7_Electronigativity_ev	7.439
PM7_Back_Donation_Energy_ev	-0.811
PM7_Electrophilicity_ev	8.529395961775586
OPENEYE_Name	4-[2-[(5-ethoxy-1~{H}-benzimidazol-2-yl)sulfanyl]ethyl]morpholin-4-ium
SMILES	c1cc(cc2c1[nH]c(n2)SCC[NH+]3CCOCC3)OCC
Canonical_SMILES	CCOc1ccc2c(c1)nc([nH]2)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/h16,18H/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:12,14,2,1,8,9,13,10,11,15,3,6,5,4,7,17,16,18,19,20,21/E:(5,6)(8,9)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCNNN+OOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;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,.5079,0;;.868,-1.5037,0;1.736,-1.0071,0;1.736,0,0;0,-1.0058,0;3.2858,-.5036,0;6.3304,3.7297,0;6.9255,2.0999,0;7.2746,4.0744,0;7.8697,2.4447,0;-2.5129,-2.8843,0;5.2857,1.2286,0;-1.5129,-2.8829,0;4.7857,.3625,0;2.6938,-1.3184,0;2.6938,.311,0;6.1606,2.7442,0;8.0491,3.4337,0;-1.5143,-1.8829,0;4.2858,-.5035,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;5.8304,3.7282,0;6.2426,4.2219,0;7.1755,1.6669,0;6.5422,1.7789,0;7.0233,4.5067,0;7.656,4.3977,0;8.3697,2.4432,0;7.9561,1.9522,0;-2.5122,-3.3843,0;-2.5136,-2.3843,0;-3.0129,-2.885,0;4.8527,1.4785,0;5.7187,.9786,0;-1.5122,-3.3829,0;-1.0129,-2.8822,0;5.2188,.1125,0;4.3527,.6125,0;2.8483,.7865,0;5.6904,2.9142,0;
Duplicates	DB13623_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13623_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13623_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13623_p7_t0.sdf