CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05586_p0 (5509)

Formula C₁₅H₁₈N₄O

MW 270.33

InChIKey TXCYUSKWBHUVEP-XQMQJMAZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.35

logP 1.7157

PSA 61.02

MR 80.5149

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.89765

PM7_Total_Energy_ev -3124.6137

PM7_Electronic_Energy_ev -22747.19818

PM7_Dipole_Debye 3.79562

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.991

PM7_LUMO_Energy_ev -0.832

PM7_COSMO_Area_square_ang 288.94

PM7_COSMO_Volue_cubic_ang 324.97

PM7_Electron_Affinity_ev 0.832

PM7_Ionization_Energy_ev 8.991

PM7_Energy_Gap_ev 8.159

PM7_Global_Hardness_ev 4.0795

PM7_Global_Softness_ev 0.24512807942149772

PM7_Chemical_Potential_ev -4.9115

PM7_Electronigativity_ev 4.9115

PM7_Back_Donation_Energy_ev -1.019875

PM7_Electrophilicity_ev 2.9565917698247333

OPENEYE_Name ~{N}-[(3~{S})-quinuclidin-3-yl]-1~{H}-indazole-3-carboxamide

SMILES c1ccc2c(c1)c(n[nH]2)C(=O)NC3CN4CCC3CC4

Canonical_SMILES O=C(c1n[nH]c2c1cccc2)N[C@@H]1CN2CC[C@H]1CC2

InChI 1/C15H18N4O/c20-15(14-11-3-1-2-4-12(11)17-18-14)16-13-9-19-7-5-10(13)6-8-19/h1-4,10,13H,5-9H2,(H,16,20)(H,17,18)/f/h16-17H

InChI_3D 1S/C15H18N4O/c20-15(14-11-3-1-2-4-12(11)17-18-14)16-13-9-19-7-5-10(13)6-8-19/h1-4,10,13H,5-9H2,(H,16,20)(H,17,18)/t13-/m1/s1

AuxInfo 1/1/N:1,2,3,4,9,10,11,12,13,14,5,6,15,7,8,19,17,16,18,20/E:(5,6)(7,8)/F:m/E:m/rA:38cCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;;;s9;s10;;s9s10;s13s14;d7;s6s16;s11s12s13;s8s15;d8;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s17;s19;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;2.6938,-.3126,0;3.0028,-1.2637,0;4.7054,-3.558,0;5.6565,-5.2757,0;5.9318,-2.8756,0;6.896,-4.6182,0;5.7611,-2.4785,0;4.4755,-4.5313,0;4.5216,-3.136,0;3.2858,.5022,0;2.6938,1.3168,0;6.9548,-3.2162,0;3.9809,-1.4716,0;2.3336,-2.0068,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;4.5762,-3.075,0;4.2054,-3.5653,0;5.3208,-5.6462,0;5.9635,-5.6703,0;6.201,-2.4543,0;5.5891,-2.5114,0;7.0491,-5.0942,0;7.3915,-4.5511,0;6.0946,-2.106,0;5.4529,-2.0848,0;4.0338,-4.7655,0;4.0265,-3.206,0;2.8483,1.7923,0;4.3155,-1.1001,0;

Duplicates DB05586_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05586_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05586_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05586_p0.sdf

Formula	C₁₅H₁₈N₄O
MW	270.33
InChIKey	TXCYUSKWBHUVEP-XQMQJMAZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.35
logP	1.7157
PSA	61.02
MR	80.5149
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.89765
PM7_Total_Energy_ev	-3124.6137
PM7_Electronic_Energy_ev	-22747.19818
PM7_Dipole_Debye	3.79562
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.991
PM7_LUMO_Energy_ev	-0.832
PM7_COSMO_Area_square_ang	288.94
PM7_COSMO_Volue_cubic_ang	324.97
PM7_Electron_Affinity_ev	0.832
PM7_Ionization_Energy_ev	8.991
PM7_Energy_Gap_ev	8.159
PM7_Global_Hardness_ev	4.0795
PM7_Global_Softness_ev	0.24512807942149772
PM7_Chemical_Potential_ev	-4.9115
PM7_Electronigativity_ev	4.9115
PM7_Back_Donation_Energy_ev	-1.019875
PM7_Electrophilicity_ev	2.9565917698247333
OPENEYE_Name	~{N}-[(3~{S})-quinuclidin-3-yl]-1~{H}-indazole-3-carboxamide
SMILES	c1ccc2c(c1)c(n[nH]2)C(=O)NC3CN4CCC3CC4
Canonical_SMILES	O=C(c1n[nH]c2c1cccc2)N[C@@H]1CN2CC[C@H]1CC2
InChI	1/C15H18N4O/c20-15(14-11-3-1-2-4-12(11)17-18-14)16-13-9-19-7-5-10(13)6-8-19/h1-4,10,13H,5-9H2,(H,16,20)(H,17,18)/f/h16-17H
InChI_3D	1S/C15H18N4O/c20-15(14-11-3-1-2-4-12(11)17-18-14)16-13-9-19-7-5-10(13)6-8-19/h1-4,10,13H,5-9H2,(H,16,20)(H,17,18)/t13-/m1/s1
AuxInfo	1/1/N:1,2,3,4,9,10,11,12,13,14,5,6,15,7,8,19,17,16,18,20/E:(5,6)(7,8)/F:m/E:m/rA:38cCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;;;s9;s10;;s9s10;s13s14;d7;s6s16;s11s12s13;s8s15;d8;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s17;s19;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;2.6938,-.3126,0;3.0028,-1.2637,0;4.7054,-3.558,0;5.6565,-5.2757,0;5.9318,-2.8756,0;6.896,-4.6182,0;5.7611,-2.4785,0;4.4755,-4.5313,0;4.5216,-3.136,0;3.2858,.5022,0;2.6938,1.3168,0;6.9548,-3.2162,0;3.9809,-1.4716,0;2.3336,-2.0068,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;4.5762,-3.075,0;4.2054,-3.5653,0;5.3208,-5.6462,0;5.9635,-5.6703,0;6.201,-2.4543,0;5.5891,-2.5114,0;7.0491,-5.0942,0;7.3915,-4.5511,0;6.0946,-2.106,0;5.4529,-2.0848,0;4.0338,-4.7655,0;4.0265,-3.206,0;2.8483,1.7923,0;4.3155,-1.1001,0;
Duplicates	DB05586_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05586_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05586_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05586_p0.sdf