CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13623_p0_t0 (11395)

Formula C₁₅H₂₁N₃O₂S

MW 307.41

InChIKey WWNUCVSRRUDYPP-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.78

logP 2.3238

PSA 75.68

MR 88.9307

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.98715

PM7_Total_Energy_ev -3450.63926

PM7_Electronic_Energy_ev -24019.37693

PM7_Dipole_Debye 1.99278

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.48

PM7_LUMO_Energy_ev -0.636

PM7_COSMO_Area_square_ang 341.3

PM7_COSMO_Volue_cubic_ang 364.09

PM7_Electron_Affinity_ev 0.636

PM7_Ionization_Energy_ev 8.48

PM7_Energy_Gap_ev 7.844

PM7_Global_Hardness_ev 3.922

PM7_Global_Softness_ev 0.25497195308516063

PM7_Chemical_Potential_ev -4.558

PM7_Electronigativity_ev 4.558

PM7_Back_Donation_Energy_ev -0.9805

PM7_Electrophilicity_ev 2.6485675675675675

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

SMILES c1cc(cc2c1[nH]c(n2)SCCN3CCOCC3)OCC

Canonical_SMILES CCOc1ccc2c(c1)nc([nH]2)SCCN1CCOCC1

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)/f/h16H

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)

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:42nCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHH/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;/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;5.2831,2.9592,0;6.7857,2.0918,0;5.7856,3.8297,0;7.2882,2.9623,0;-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;5.7856,2.0946,0;6.7907,3.8357,0;-1.5143,-1.8829,0;4.2858,-.5035,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;4.9007,2.637,0;4.8997,3.2802,0;7.2554,1.9203,0;6.6979,1.5995,0;5.3154,3.9998,0;5.8705,4.3225,0;7.6725,3.2822,0;7.6706,2.6402,0;-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;

Duplicates DB13623_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13623_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13623_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13623_p0_t0.sdf

Formula	C₁₅H₂₁N₃O₂S
MW	307.41
InChIKey	WWNUCVSRRUDYPP-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.78
logP	2.3238
PSA	75.68
MR	88.9307
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.98715
PM7_Total_Energy_ev	-3450.63926
PM7_Electronic_Energy_ev	-24019.37693
PM7_Dipole_Debye	1.99278
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.48
PM7_LUMO_Energy_ev	-0.636
PM7_COSMO_Area_square_ang	341.3
PM7_COSMO_Volue_cubic_ang	364.09
PM7_Electron_Affinity_ev	0.636
PM7_Ionization_Energy_ev	8.48
PM7_Energy_Gap_ev	7.844
PM7_Global_Hardness_ev	3.922
PM7_Global_Softness_ev	0.25497195308516063
PM7_Chemical_Potential_ev	-4.558
PM7_Electronigativity_ev	4.558
PM7_Back_Donation_Energy_ev	-0.9805
PM7_Electrophilicity_ev	2.6485675675675675
OPENEYE_Name	4-[2-[(5-ethoxy-1~{H}-benzimidazol-2-yl)sulfanyl]ethyl]morpholine
SMILES	c1cc(cc2c1[nH]c(n2)SCCN3CCOCC3)OCC
Canonical_SMILES	CCOc1ccc2c(c1)nc([nH]2)SCCN1CCOCC1
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)/f/h16H
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)
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:42nCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHH/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;/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;5.2831,2.9592,0;6.7857,2.0918,0;5.7856,3.8297,0;7.2882,2.9623,0;-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;5.7856,2.0946,0;6.7907,3.8357,0;-1.5143,-1.8829,0;4.2858,-.5035,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;4.9007,2.637,0;4.8997,3.2802,0;7.2554,1.9203,0;6.6979,1.5995,0;5.3154,3.9998,0;5.8705,4.3225,0;7.6725,3.2822,0;7.6706,2.6402,0;-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;
Duplicates	DB13623_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13623_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13623_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13623_p0_t0.sdf