CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16330_p0_t0 (13002)

Formula C₁₇H₁₉N₅OS

MW 341.43

InChIKey XGVXKJKTISMIOW-CMLSCEPHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 47

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.05

logP 2.7778

PSA 105.91

MR 99.1794

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.06904

PM7_Total_Energy_ev -3747.04633

PM7_Electronic_Energy_ev -29228.04878

PM7_Dipole_Debye 3.30571

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.634

PM7_LUMO_Energy_ev -0.938

PM7_COSMO_Area_square_ang 338.33

PM7_COSMO_Volue_cubic_ang 383.51

PM7_Electron_Affinity_ev 0.938

PM7_Ionization_Energy_ev 8.634

PM7_Energy_Gap_ev 7.696

PM7_Global_Hardness_ev 3.848

PM7_Global_Softness_ev 0.2598752598752599

PM7_Chemical_Potential_ev -4.786

PM7_Electronigativity_ev 4.786

PM7_Back_Donation_Energy_ev -0.962

PM7_Electrophilicity_ev 2.976324844074844

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

SMILES c1c2c(c(=O)[nH]c(n2)C3CC4CCN3CC4)sc1c5c[nH]nc5C

Canonical_SMILES Cc1n[nH]cc1c1sc2c(c1)nc([nH]c2=O)[C@@H]1C[C@@H]2CCN1CC2

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)/f/h18,20H

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)/t13-/m0/s1

AuxInfo 1/1/N:17,10,11,13,14,12,1,2,7,16,3,4,15,5,6,9,8,20,19,21,18,22,23,24/E:(2,3)(4,5)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCNNNNNOSHHHHHHHHHHHHHHHHHHH/rB:;d2;s1;d1s3;d4;s3;s6;;;;;s10;s11;s9s12;s10s11s12;s7;d7;s4d9;s2s18;s8s9;s13s14s15;d8;s5s6;s1;s2;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s20;s21;/rC:2.6938,-.3125,0;4.8756,-.3071,0;4.2858,.5024,0;1.736,-.0012,0;3.2858,.5023,0;1.736,1.0058,0;4.8746,1.3106,0;.868,1.5138,0;;-2.7861,-1.6911,0;-4.2741,-.4101,0;-2.4103,-1.9569,0;-1.8682,-.6293,0;-3.378,.6696,0;-1.5143,-.8772,0;-3.7858,-1.7179,0;4.5638,2.2611,0;5.8275,1.006,0;.868,-.4978,0;5.8284,.0014,0;0,1.0058,0;-1.9935,.4416,0;.868,2.5138,0;2.6938,1.3169,0;2.8483,-.788,0;4.7211,-.7826,0;-2.3395,-1.9158,0;-2.895,-2.179,0;-4.7053,-.6633,0;-4.5979,-.0291,0;-1.9762,-2.205,0;-2.5797,-2.4273,0;-1.4009,-.4515,0;-1.5815,-1.0389,0;-3.8129,.9164,0;-3.2114,1.141,0;-1.1916,-1.2591,0;-4.1051,-2.1027,0;4.0886,2.1057,0;5.0391,2.4164,0;4.4085,2.7363,0;6.2329,-.2925,0;-.4337,1.2545,0;

Duplicates DB16330_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16330_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16330_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16330_p0_t0.sdf

Formula	C₁₇H₁₉N₅OS
MW	341.43
InChIKey	XGVXKJKTISMIOW-CMLSCEPHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	47
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.05
logP	2.7778
PSA	105.91
MR	99.1794
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.06904
PM7_Total_Energy_ev	-3747.04633
PM7_Electronic_Energy_ev	-29228.04878
PM7_Dipole_Debye	3.30571
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.634
PM7_LUMO_Energy_ev	-0.938
PM7_COSMO_Area_square_ang	338.33
PM7_COSMO_Volue_cubic_ang	383.51
PM7_Electron_Affinity_ev	0.938
PM7_Ionization_Energy_ev	8.634
PM7_Energy_Gap_ev	7.696
PM7_Global_Hardness_ev	3.848
PM7_Global_Softness_ev	0.2598752598752599
PM7_Chemical_Potential_ev	-4.786
PM7_Electronigativity_ev	4.786
PM7_Back_Donation_Energy_ev	-0.962
PM7_Electrophilicity_ev	2.976324844074844
OPENEYE_Name	6-(3-methyl-1~{H}-pyrazol-4-yl)-2-[(2~{S})-quinuclidin-2-yl]-3~{H}-thieno[3,2-d]pyrimidin-4-one
SMILES	c1c2c(c(=O)[nH]c(n2)C3CC4CCN3CC4)sc1c5c[nH]nc5C
Canonical_SMILES	Cc1n[nH]cc1c1sc2c(c1)nc([nH]c2=O)[C@@H]1C[C@@H]2CCN1CC2
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)/f/h18,20H
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)/t13-/m0/s1
AuxInfo	1/1/N:17,10,11,13,14,12,1,2,7,16,3,4,15,5,6,9,8,20,19,21,18,22,23,24/E:(2,3)(4,5)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCNNNNNOSHHHHHHHHHHHHHHHHHHH/rB:;d2;s1;d1s3;d4;s3;s6;;;;;s10;s11;s9s12;s10s11s12;s7;d7;s4d9;s2s18;s8s9;s13s14s15;d8;s5s6;s1;s2;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s20;s21;/rC:2.6938,-.3125,0;4.8756,-.3071,0;4.2858,.5024,0;1.736,-.0012,0;3.2858,.5023,0;1.736,1.0058,0;4.8746,1.3106,0;.868,1.5138,0;;-2.7861,-1.6911,0;-4.2741,-.4101,0;-2.4103,-1.9569,0;-1.8682,-.6293,0;-3.378,.6696,0;-1.5143,-.8772,0;-3.7858,-1.7179,0;4.5638,2.2611,0;5.8275,1.006,0;.868,-.4978,0;5.8284,.0014,0;0,1.0058,0;-1.9935,.4416,0;.868,2.5138,0;2.6938,1.3169,0;2.8483,-.788,0;4.7211,-.7826,0;-2.3395,-1.9158,0;-2.895,-2.179,0;-4.7053,-.6633,0;-4.5979,-.0291,0;-1.9762,-2.205,0;-2.5797,-2.4273,0;-1.4009,-.4515,0;-1.5815,-1.0389,0;-3.8129,.9164,0;-3.2114,1.141,0;-1.1916,-1.2591,0;-4.1051,-2.1027,0;4.0886,2.1057,0;5.0391,2.4164,0;4.4085,2.7363,0;6.2329,-.2925,0;-.4337,1.2545,0;
Duplicates	DB16330_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16330_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16330_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16330_p0_t0.sdf