CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12402_p7 (10162)

Formula C₁₅H₁₈N₃O₂S

MW 304.39

InChIKey AFUWQWYPPZFWCO-OTSGOFFBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.41

logP 1.9566

PSA 94.64

MR 87.8296

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 106.63139

PM7_Total_Energy_ev -3405.19338

PM7_Electronic_Energy_ev -25344.47312

PM7_Dipole_Debye 11.57095

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.94

PM7_LUMO_Energy_ev -3.472

PM7_COSMO_Area_square_ang 301.7

PM7_COSMO_Volue_cubic_ang 350.34

PM7_Electron_Affinity_ev 3.472

PM7_Ionization_Energy_ev 10.94

PM7_Energy_Gap_ev 7.468

PM7_Global_Hardness_ev 3.734

PM7_Global_Softness_ev 0.2678093197643278

PM7_Chemical_Potential_ev -7.206

PM7_Electronigativity_ev 7.206

PM7_Back_Donation_Energy_ev -0.9335

PM7_Electrophilicity_ev 6.953191751472951

OPENEYE_Name 7-oxo-~{N}-[(3~{R})-quinuclidin-1-ium-3-yl]-4~{H}-thieno[3,2-b]pyridine-6-carboxamide

SMILES c1csc2c1[nH]cc(c2=O)C(=O)NC3C[NH+]4CCC3CC4

Canonical_SMILES O=C(c1c[nH]c2c(c1=O)scc2)N[C@H]1C[N@@H+]2CC[C@H]1CC2

InChI 1/C15H17N3O2S/c19-13-10(7-16-11-3-6-21-14(11)13)15(20)17-12-8-18-4-1-9(12)2-5-18/h3,6-7,9,12H,1-2,4-5,8H2,(H,16,19)(H,17,20)/p+1/fC15H18N3O2S/h16-18H/q+1

InChI_3D 1S/C15H17N3O2S/c19-13-10(7-16-11-3-6-21-14(11)13)15(20)17-12-8-18-4-1-9(12)2-5-18/h3,6-7,9,12H,1-2,4-5,8H2,(H,16,19)(H,17,20)/p+1/t12-/m0/s1

AuxInfo 1/1/N:9,10,1,11,12,2,5,13,14,7,3,15,6,4,8,16,18,17,19,20,21/E:(1,2)(4,5)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCNN+NOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;;s4;d5s6;s7;;;s9;s10;;s9s10;s13s14;s3s5;s11s12s13;s8s15;d6;d8;s2s4;s1;s2;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s18;s17;/rC:2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;;.868,1.5138,0;0,1.0058,0;-.8675,1.5032,0;-3.6697,2.0606,0;-5.5277,2.6951,0;-4.1204,.7315,0;-6.005,1.3756,0;-3.7274,.5518,0;-4.1527,2.9362,0;-3.2502,1.8712,0;.868,-.4978,0;-5.1073,.2972,0;-1.732,1.0007,0;.868,2.5138,0;-.8705,2.5032,0;2.6938,1.3169,0;2.8483,-.788,0;3.7858,.5023,0;-.4327,-.2506,0;-3.2497,1.7893,0;-3.3041,2.4017,0;-5.5278,3.1951,0;-6.0202,2.7814,0;-4.0371,.2385,0;-3.622,.6916,0;-6.438,1.6256,0;-6.3272,.9932,0;-3.7245,.0518,0;-3.2347,.4669,0;-3.9826,3.4064,0;-2.9303,2.2555,0;.8677,-.9978,0;-1.7306,.5007,0;-5.2774,-.173,0;

Duplicates DB12402_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12402_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12402_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12402_p7.sdf

Formula	C₁₅H₁₈N₃O₂S
MW	304.39
InChIKey	AFUWQWYPPZFWCO-OTSGOFFBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.41
logP	1.9566
PSA	94.64
MR	87.8296
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	106.63139
PM7_Total_Energy_ev	-3405.19338
PM7_Electronic_Energy_ev	-25344.47312
PM7_Dipole_Debye	11.57095
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.94
PM7_LUMO_Energy_ev	-3.472
PM7_COSMO_Area_square_ang	301.7
PM7_COSMO_Volue_cubic_ang	350.34
PM7_Electron_Affinity_ev	3.472
PM7_Ionization_Energy_ev	10.94
PM7_Energy_Gap_ev	7.468
PM7_Global_Hardness_ev	3.734
PM7_Global_Softness_ev	0.2678093197643278
PM7_Chemical_Potential_ev	-7.206
PM7_Electronigativity_ev	7.206
PM7_Back_Donation_Energy_ev	-0.9335
PM7_Electrophilicity_ev	6.953191751472951
OPENEYE_Name	7-oxo-~{N}-[(3~{R})-quinuclidin-1-ium-3-yl]-4~{H}-thieno[3,2-b]pyridine-6-carboxamide
SMILES	c1csc2c1[nH]cc(c2=O)C(=O)NC3C[NH+]4CCC3CC4
Canonical_SMILES	O=C(c1c[nH]c2c(c1=O)scc2)N[C@H]1C[N@@H+]2CC[C@H]1CC2
InChI	1/C15H17N3O2S/c19-13-10(7-16-11-3-6-21-14(11)13)15(20)17-12-8-18-4-1-9(12)2-5-18/h3,6-7,9,12H,1-2,4-5,8H2,(H,16,19)(H,17,20)/p+1/fC15H18N3O2S/h16-18H/q+1
InChI_3D	1S/C15H17N3O2S/c19-13-10(7-16-11-3-6-21-14(11)13)15(20)17-12-8-18-4-1-9(12)2-5-18/h3,6-7,9,12H,1-2,4-5,8H2,(H,16,19)(H,17,20)/p+1/t12-/m0/s1
AuxInfo	1/1/N:9,10,1,11,12,2,5,13,14,7,3,15,6,4,8,16,18,17,19,20,21/E:(1,2)(4,5)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCNN+NOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;;s4;d5s6;s7;;;s9;s10;;s9s10;s13s14;s3s5;s11s12s13;s8s15;d6;d8;s2s4;s1;s2;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s18;s17;/rC:2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;;.868,1.5138,0;0,1.0058,0;-.8675,1.5032,0;-3.6697,2.0606,0;-5.5277,2.6951,0;-4.1204,.7315,0;-6.005,1.3756,0;-3.7274,.5518,0;-4.1527,2.9362,0;-3.2502,1.8712,0;.868,-.4978,0;-5.1073,.2972,0;-1.732,1.0007,0;.868,2.5138,0;-.8705,2.5032,0;2.6938,1.3169,0;2.8483,-.788,0;3.7858,.5023,0;-.4327,-.2506,0;-3.2497,1.7893,0;-3.3041,2.4017,0;-5.5278,3.1951,0;-6.0202,2.7814,0;-4.0371,.2385,0;-3.622,.6916,0;-6.438,1.6256,0;-6.3272,.9932,0;-3.7245,.0518,0;-3.2347,.4669,0;-3.9826,3.4064,0;-2.9303,2.2555,0;.8677,-.9978,0;-1.7306,.5007,0;-5.2774,-.173,0;
Duplicates	DB12402_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12402_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12402_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12402_p7.sdf