CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12145_p7 (9887)

Formula C₁₃H₁₇N₂O

MW 217.29

InChIKey OCKIPDMKGPYYJS-XCDYBMPSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 16

Number_Rings 4

Number_Bonds 36

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.02

logP 1.633

PSA 26.56

MR 66.0067

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 147.76531

PM7_Total_Energy_ev -2486.91984

PM7_Electronic_Energy_ev -17573.81351

PM7_Dipole_Debye 10.93565

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.452

PM7_LUMO_Energy_ev -3.793

PM7_COSMO_Area_square_ang 235.13

PM7_COSMO_Volue_cubic_ang 265.03

PM7_Electron_Affinity_ev 3.793

PM7_Ionization_Energy_ev 12.452

PM7_Energy_Gap_ev 8.659

PM7_Global_Hardness_ev 4.3295

PM7_Global_Softness_ev 0.23097355352812102

PM7_Chemical_Potential_ev -8.1225

PM7_Electronigativity_ev 8.1225

PM7_Back_Donation_Energy_ev -1.082375

PM7_Electrophilicity_ev 7.619240818801247

OPENEYE_Name (2~{R})-spiro[3~{H}-furo[2,3-b]pyridine-2,3'-quinuclidin-1-ium]

SMILES c1cc2c(nc1)OC3(C2)C[NH+]4CCC3CC4

Canonical_SMILES c1cnc2c(c1)C[C@]1(O2)C[N@@H+]2CC[C@H]1CC2

InChI 1/C13H16N2O/c1-2-10-8-13(16-12(10)14-5-1)9-15-6-3-11(13)4-7-15/h1-2,5,11H,3-4,6-9H2/p+1/fC13H17N2O/h15H/q+1

InChI_3D 1S/C13H16N2O/c1-2-10-8-13(16-12(10)14-5-1)9-15-6-3-11(13)4-7-15/h1-2,5,11H,3-4,6-9H2/p+1/t13-/m0/s1

AuxInfo 1/1/N:1,2,7,8,3,9,10,6,11,4,12,5,13,14,15,16/E:(3,4)(6,7)/F:m/E:m/rA:33cCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;s4;;;s7;s8;;s7s8;s6s11s12;d3s5;s9s10s11;s5s13;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s15;/rC:;.8305,1.1295,0;.5671,-1.2832,0;2.2177,.9799,0;2.7846,-.3036,0;3.2526,1.9202,0;6.4435,1.1821,0;6.9024,1.2175,0;6.4717,2.5852,0;6.9024,2.6206,0;4.4804,2.6206,0;5.6914,.523,0;4.4736,1.2214,0;1.9645,-1.4371,0;5.6914,3.3293,0;4.183,-.1546,0;-.497,.0544,0;.6291,1.5871,0;.2716,-1.6866,0;2.8796,2.2532,0;3.5449,2.3259,0;6.9307,1.2944,0;6.6713,.737,0;7.3949,1.3038,0;7.0725,.7473,0;6.7177,3.0205,0;6.9539,2.4531,0;7.0753,3.0898,0;7.3946,2.5328,0;3.9879,2.5344,0;4.3083,3.0901,0;5.6914,.023,0;5.6914,3.8293,0;

Duplicates DB12145_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12145_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12145_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12145_p7.sdf

Formula	C₁₃H₁₇N₂O
MW	217.29
InChIKey	OCKIPDMKGPYYJS-XCDYBMPSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	16
Number_Rings	4
Number_Bonds	36
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.02
logP	1.633
PSA	26.56
MR	66.0067
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	147.76531
PM7_Total_Energy_ev	-2486.91984
PM7_Electronic_Energy_ev	-17573.81351
PM7_Dipole_Debye	10.93565
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.452
PM7_LUMO_Energy_ev	-3.793
PM7_COSMO_Area_square_ang	235.13
PM7_COSMO_Volue_cubic_ang	265.03
PM7_Electron_Affinity_ev	3.793
PM7_Ionization_Energy_ev	12.452
PM7_Energy_Gap_ev	8.659
PM7_Global_Hardness_ev	4.3295
PM7_Global_Softness_ev	0.23097355352812102
PM7_Chemical_Potential_ev	-8.1225
PM7_Electronigativity_ev	8.1225
PM7_Back_Donation_Energy_ev	-1.082375
PM7_Electrophilicity_ev	7.619240818801247
OPENEYE_Name	(2~{R})-spiro[3~{H}-furo[2,3-b]pyridine-2,3'-quinuclidin-1-ium]
SMILES	c1cc2c(nc1)OC3(C2)C[NH+]4CCC3CC4
Canonical_SMILES	c1cnc2c(c1)C[C@]1(O2)C[N@@H+]2CC[C@H]1CC2
InChI	1/C13H16N2O/c1-2-10-8-13(16-12(10)14-5-1)9-15-6-3-11(13)4-7-15/h1-2,5,11H,3-4,6-9H2/p+1/fC13H17N2O/h15H/q+1
InChI_3D	1S/C13H16N2O/c1-2-10-8-13(16-12(10)14-5-1)9-15-6-3-11(13)4-7-15/h1-2,5,11H,3-4,6-9H2/p+1/t13-/m0/s1
AuxInfo	1/1/N:1,2,7,8,3,9,10,6,11,4,12,5,13,14,15,16/E:(3,4)(6,7)/F:m/E:m/rA:33cCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;s4;;;s7;s8;;s7s8;s6s11s12;d3s5;s9s10s11;s5s13;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s15;/rC:;.8305,1.1295,0;.5671,-1.2832,0;2.2177,.9799,0;2.7846,-.3036,0;3.2526,1.9202,0;6.4435,1.1821,0;6.9024,1.2175,0;6.4717,2.5852,0;6.9024,2.6206,0;4.4804,2.6206,0;5.6914,.523,0;4.4736,1.2214,0;1.9645,-1.4371,0;5.6914,3.3293,0;4.183,-.1546,0;-.497,.0544,0;.6291,1.5871,0;.2716,-1.6866,0;2.8796,2.2532,0;3.5449,2.3259,0;6.9307,1.2944,0;6.6713,.737,0;7.3949,1.3038,0;7.0725,.7473,0;6.7177,3.0205,0;6.9539,2.4531,0;7.0753,3.0898,0;7.3946,2.5328,0;3.9879,2.5344,0;4.3083,3.0901,0;5.6914,.023,0;5.6914,3.8293,0;
Duplicates	DB12145_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12145_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12145_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12145_p7.sdf