CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16330_p0_t1 (13003)

Formula C₁₇H₂₀N₅OS

MW 342.44

InChIKey XGVXKJKTISMIOW-FUXHCLPFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 48

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.05

logP 2.992

PSA 107.11

MR 100.142

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 193.33753

PM7_Total_Energy_ev -3753.93781

PM7_Electronic_Energy_ev -29787.34783

PM7_Dipole_Debye 17.65246

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.321

PM7_LUMO_Energy_ev -4.181

PM7_COSMO_Area_square_ang 340.81

PM7_COSMO_Volue_cubic_ang 390.99

PM7_Electron_Affinity_ev 4.181

PM7_Ionization_Energy_ev 11.321

PM7_Energy_Gap_ev 7.14

PM7_Global_Hardness_ev 3.57

PM7_Global_Softness_ev 0.2801120448179272

PM7_Chemical_Potential_ev -7.751

PM7_Electronigativity_ev 7.751

PM7_Back_Donation_Energy_ev -0.8925

PM7_Electrophilicity_ev 8.414285854341736

OPENEYE_Name 6-(5-methyl-1~{H}-pyrazol-4-yl)-2-[(2~{S})-quinuclidin-1-ium-2-yl]-3~{H}-thieno[3,2-d]pyrimidin-4-one

SMILES c1c2c(c(=O)[nH]c(n2)C3CC4CC[NH+]3CC4)sc1c5cn[nH]c5C

Canonical_SMILES Cc1[nH]ncc1c1sc2c(c1)nc([nH]c2=O)[C@@H]1C[C@@H]2CC[N@H+]1CC2

InChI 1/C17H19N5OS/c1-9-11(8-18-21-9)14-7-12-15(24-14)17(23)20-16(19-12)13-6-10-2-4-22(13)5-3-10/h7-8,10,13H,2-6H2,1H3,(H,18,21)(H,19,20,23)/p+1/fC17H20N5OS/h20-22H/q+1

InChI_3D 1S/C17H19N5OS/c1-9-11(8-18-21-9)14-7-12-15(24-14)17(23)20-16(19-12)13-6-10-2-4-22(13)5-3-10/h7-8,10,13H,2-6H2,1H3,(H,18,21)(H,19,20,23)/p+1/t13-/m0/s1

AuxInfo 1/1/N:17,10,11,13,14,12,1,2,7,16,3,4,15,5,6,9,8,18,19,21,20,22,23,24/E:(2,3)(4,5)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCNNNNN+OSHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1;d1s3;d4;d3;s6;;;;;s10;s11;s9s12;s10s11s12;s7;d2;s4d9;s7s18;s8s9;s13s14s15;d8;s5s6;s1;s2;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s20;s21;s22;/rC:2.6938,-.3125,0;4.8746,1.3106,0;4.2858,.5024,0;1.736,-.0012,0;3.2858,.5023,0;1.736,1.0058,0;4.8756,-.3071,0;.868,1.5138,0;;-2.853,-1.5755,0;-2.4821,-3.5036,0;-2.8967,-1.1174,0;-1.4753,-1.3076,0;-1.0997,-3.2634,0;-1.5143,-.8772,0;-3.3736,-2.4294,0;4.5667,-1.2582,0;5.8275,1.006,0;.868,-.4978,0;5.8284,.0014,0;0,1.0058,0;-.6087,-1.949,0;.868,2.5138,0;2.6938,1.3169,0;2.8483,-.788,0;4.7192,1.7858,0;-2.8258,-1.0763,0;-3.3305,-1.4273,0;-2.9162,-3.7517,0;-2.3127,-3.9741,0;-2.8959,-.6174,0;-3.389,-1.0302,0;-1.0886,-.9907,0;-1.688,-.8551,0;-1.102,-3.7634,0;-.6079,-3.3535,0;-1.685,-.4073,0;-3.8663,-2.5149,0;5.0423,-1.4126,0;4.0912,-1.1037,0;4.4123,-1.7337,0;6.2329,-.2925,0;-.4337,1.2545,0;-.116,-1.8634,0;

Duplicates DB16330_p0_t1;DB16330_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16330_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16330_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16330_p0_t1.sdf

Formula	C₁₇H₂₀N₅OS
MW	342.44
InChIKey	XGVXKJKTISMIOW-FUXHCLPFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	48
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.05
logP	2.992
PSA	107.11
MR	100.142
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	193.33753
PM7_Total_Energy_ev	-3753.93781
PM7_Electronic_Energy_ev	-29787.34783
PM7_Dipole_Debye	17.65246
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.321
PM7_LUMO_Energy_ev	-4.181
PM7_COSMO_Area_square_ang	340.81
PM7_COSMO_Volue_cubic_ang	390.99
PM7_Electron_Affinity_ev	4.181
PM7_Ionization_Energy_ev	11.321
PM7_Energy_Gap_ev	7.14
PM7_Global_Hardness_ev	3.57
PM7_Global_Softness_ev	0.2801120448179272
PM7_Chemical_Potential_ev	-7.751
PM7_Electronigativity_ev	7.751
PM7_Back_Donation_Energy_ev	-0.8925
PM7_Electrophilicity_ev	8.414285854341736
OPENEYE_Name	6-(5-methyl-1~{H}-pyrazol-4-yl)-2-[(2~{S})-quinuclidin-1-ium-2-yl]-3~{H}-thieno[3,2-d]pyrimidin-4-one
SMILES	c1c2c(c(=O)[nH]c(n2)C3CC4CC[NH+]3CC4)sc1c5cn[nH]c5C
Canonical_SMILES	Cc1[nH]ncc1c1sc2c(c1)nc([nH]c2=O)[C@@H]1C[C@@H]2CC[N@H+]1CC2
InChI	1/C17H19N5OS/c1-9-11(8-18-21-9)14-7-12-15(24-14)17(23)20-16(19-12)13-6-10-2-4-22(13)5-3-10/h7-8,10,13H,2-6H2,1H3,(H,18,21)(H,19,20,23)/p+1/fC17H20N5OS/h20-22H/q+1
InChI_3D	1S/C17H19N5OS/c1-9-11(8-18-21-9)14-7-12-15(24-14)17(23)20-16(19-12)13-6-10-2-4-22(13)5-3-10/h7-8,10,13H,2-6H2,1H3,(H,18,21)(H,19,20,23)/p+1/t13-/m0/s1
AuxInfo	1/1/N:17,10,11,13,14,12,1,2,7,16,3,4,15,5,6,9,8,18,19,21,20,22,23,24/E:(2,3)(4,5)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCNNNNN+OSHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1;d1s3;d4;d3;s6;;;;;s10;s11;s9s12;s10s11s12;s7;d2;s4d9;s7s18;s8s9;s13s14s15;d8;s5s6;s1;s2;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s20;s21;s22;/rC:2.6938,-.3125,0;4.8746,1.3106,0;4.2858,.5024,0;1.736,-.0012,0;3.2858,.5023,0;1.736,1.0058,0;4.8756,-.3071,0;.868,1.5138,0;;-2.853,-1.5755,0;-2.4821,-3.5036,0;-2.8967,-1.1174,0;-1.4753,-1.3076,0;-1.0997,-3.2634,0;-1.5143,-.8772,0;-3.3736,-2.4294,0;4.5667,-1.2582,0;5.8275,1.006,0;.868,-.4978,0;5.8284,.0014,0;0,1.0058,0;-.6087,-1.949,0;.868,2.5138,0;2.6938,1.3169,0;2.8483,-.788,0;4.7192,1.7858,0;-2.8258,-1.0763,0;-3.3305,-1.4273,0;-2.9162,-3.7517,0;-2.3127,-3.9741,0;-2.8959,-.6174,0;-3.389,-1.0302,0;-1.0886,-.9907,0;-1.688,-.8551,0;-1.102,-3.7634,0;-.6079,-3.3535,0;-1.685,-.4073,0;-3.8663,-2.5149,0;5.0423,-1.4126,0;4.0912,-1.1037,0;4.4123,-1.7337,0;6.2329,-.2925,0;-.4337,1.2545,0;-.116,-1.8634,0;
Duplicates	DB16330_p0_t1;DB16330_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16330_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16330_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16330_p0_t1.sdf