CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01129_s0_p7_t0 (1321)

Formula C₁₈H₂₂N₃O₃S

MW 360.45

InChIKey KUORWJYAJRPYHN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.7

logP 1.0275

PSA 92.35

MR 102.543

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 225.37797

PM7_Total_Energy_ev -4089.5705

PM7_Electronic_Energy_ev -29676.45516

PM7_Dipole_Debye 11.78776

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.639

PM7_LUMO_Energy_ev -7.908

PM7_COSMO_Area_square_ang 385.11

PM7_COSMO_Volue_cubic_ang 420.54

PM7_Electron_Affinity_ev 7.908

PM7_Ionization_Energy_ev 11.639

PM7_Energy_Gap_ev 3.731

PM7_Global_Hardness_ev 1.8655

PM7_Global_Softness_ev 0.5360493165371214

PM7_Chemical_Potential_ev -9.7735

PM7_Electronigativity_ev 9.7735

PM7_Back_Donation_Energy_ev -0.466375

PM7_Electrophilicity_ev 25.60206439292415

OPENEYE_Name 2-[(~{S})-[4-(3-methoxypropoxy)-3-methyl-2-pyridyl]methylsulfinyl]benzimidazol-2-ylium

SMILES c1cnc(c(c1OCCCOC)C)CS(=O)[C+]2N=c3ccccc3=N2

Canonical_SMILES COCCCOc1ccnc(c1C)C[S@](=O)[C@@H]1N=c2c(=N1)cccc2

InChI 1/C18H20N3O3S/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18/h3-4,6-9H,5,10-12H2,1-2H3/q+1

InChI_3D 1S/C18H21N3O3S/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18/h3-4,6-9,18H,5,10-12H2,1-2H3/t25-/m0/s1

AuxInfo 1/0/N:13,14,6,7,16,8,9,1,2,18,17,15,3,10,11,5,4,12,19,20,21,22,24,23,25/E:(3,4)(6,7)(14,15)(20,21)/CRV:18+1/rA:45cCCCCCCCCCCCC+CCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;;s6;d6;d7;s8;s9s10;;s3;;s5;;s16;s16;s2d5;d10s12;d11s12;;s4s17;s14s18;s12s15d22;s1;s2;s6;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:6.2959,2.9607,0;5.2907,2.9636,0;6.2909,1.2257,0;6.7909,2.0917,0;5.2857,1.2286,0;;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;6.7896,.3589,0;10.3034,6.4117,0;4.7857,.3625,0;8.7959,3.818,0;8.2934,2.9534,0;9.2984,4.6826,0;4.7805,2.0975,0;2.6938,.311,0;2.6938,-1.3184,0;4.7859,-1.3695,0;7.7909,2.0888,0;9.8009,5.5471,0;4.2858,-.5035,0;6.5478,3.3926,0;5.0433,3.398,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;6.3563,.1095,0;7.223,.6083,0;7.039,-.0745,0;9.8711,6.663,0;10.7357,6.1604,0;10.5547,6.844,0;5.2188,.1125,0;4.3527,.6125,0;8.3636,4.0692,0;9.2282,3.5667,0;8.7257,2.7021,0;7.8611,3.2047,0;8.8661,4.9338,0;9.7307,4.4313,0;

Duplicates DB01129_s0_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01129_s0_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01129_s0_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01129_s0_p7_t0.sdf

Formula	C₁₈H₂₂N₃O₃S
MW	360.45
InChIKey	KUORWJYAJRPYHN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.7
logP	1.0275
PSA	92.35
MR	102.543
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	225.37797
PM7_Total_Energy_ev	-4089.5705
PM7_Electronic_Energy_ev	-29676.45516
PM7_Dipole_Debye	11.78776
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.639
PM7_LUMO_Energy_ev	-7.908
PM7_COSMO_Area_square_ang	385.11
PM7_COSMO_Volue_cubic_ang	420.54
PM7_Electron_Affinity_ev	7.908
PM7_Ionization_Energy_ev	11.639
PM7_Energy_Gap_ev	3.731
PM7_Global_Hardness_ev	1.8655
PM7_Global_Softness_ev	0.5360493165371214
PM7_Chemical_Potential_ev	-9.7735
PM7_Electronigativity_ev	9.7735
PM7_Back_Donation_Energy_ev	-0.466375
PM7_Electrophilicity_ev	25.60206439292415
OPENEYE_Name	2-[(~{S})-[4-(3-methoxypropoxy)-3-methyl-2-pyridyl]methylsulfinyl]benzimidazol-2-ylium
SMILES	c1cnc(c(c1OCCCOC)C)CS(=O)[C+]2N=c3ccccc3=N2
Canonical_SMILES	COCCCOc1ccnc(c1C)C[S@](=O)[C@@H]1N=c2c(=N1)cccc2
InChI	1/C18H20N3O3S/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18/h3-4,6-9H,5,10-12H2,1-2H3/q+1
InChI_3D	1S/C18H21N3O3S/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18/h3-4,6-9,18H,5,10-12H2,1-2H3/t25-/m0/s1
AuxInfo	1/0/N:13,14,6,7,16,8,9,1,2,18,17,15,3,10,11,5,4,12,19,20,21,22,24,23,25/E:(3,4)(6,7)(14,15)(20,21)/CRV:18+1/rA:45cCCCCCCCCCCCC+CCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;;s6;d6;d7;s8;s9s10;;s3;;s5;;s16;s16;s2d5;d10s12;d11s12;;s4s17;s14s18;s12s15d22;s1;s2;s6;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:6.2959,2.9607,0;5.2907,2.9636,0;6.2909,1.2257,0;6.7909,2.0917,0;5.2857,1.2286,0;;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;6.7896,.3589,0;10.3034,6.4117,0;4.7857,.3625,0;8.7959,3.818,0;8.2934,2.9534,0;9.2984,4.6826,0;4.7805,2.0975,0;2.6938,.311,0;2.6938,-1.3184,0;4.7859,-1.3695,0;7.7909,2.0888,0;9.8009,5.5471,0;4.2858,-.5035,0;6.5478,3.3926,0;5.0433,3.398,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;6.3563,.1095,0;7.223,.6083,0;7.039,-.0745,0;9.8711,6.663,0;10.7357,6.1604,0;10.5547,6.844,0;5.2188,.1125,0;4.3527,.6125,0;8.3636,4.0692,0;9.2282,3.5667,0;8.7257,2.7021,0;7.8611,3.2047,0;8.8661,4.9338,0;9.7307,4.4313,0;
Duplicates	DB01129_s0_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01129_s0_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01129_s0_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01129_s0_p7_t0.sdf