CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13262_s0_p0 (10991)

Formula C₉H₁₅NO₂

MW 169.22

InChIKey WRJPSSPFHGNBMG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.48

logP 0.5816

PSA 29.54

MR 49.245

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.53517

PM7_Total_Energy_ev -2085.35991

PM7_Electronic_Energy_ev -12415.55243

PM7_Dipole_Debye 1.42006

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.128

PM7_LUMO_Energy_ev 1.005

PM7_COSMO_Area_square_ang 200.37

PM7_COSMO_Volue_cubic_ang 214.52

PM7_Electron_Affinity_ev -1.005

PM7_Ionization_Energy_ev 9.128

PM7_Energy_Gap_ev 10.133

PM7_Global_Hardness_ev 5.0665

PM7_Global_Softness_ev 0.1973749136484753

PM7_Chemical_Potential_ev -4.0615

PM7_Electronigativity_ev 4.0615

PM7_Back_Donation_Energy_ev -1.266625

PM7_Electrophilicity_ev 1.6279267985789005

OPENEYE_Name [(3~{R})-quinuclidin-3-yl] acetate

SMILES C(=O)(C)OC1CN2CCC1CC2

Canonical_SMILES CC(=O)O[C@H]1CN2CC[C@H]1CC2

InChI 1/C9H15NO2/c1-7(11)12-9-6-10-4-2-8(9)3-5-10/h8-9H,2-6H2,1H3

InChI_3D 1S/C9H15NO2/c1-7(11)12-9-6-10-4-2-8(9)3-5-10/h8-9H,2-6H2,1H3/t9-/m0/s1

AuxInfo 1/0/N:9,2,3,4,5,6,1,7,8,10,11,12/E:(2,3)(4,5)/rA:27cCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:;;s2;s3;;s2s3;s6s7;s1;s4s5s6;d1;s1s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s9;/rC:2.8247,-.429,0;;-1.9631,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;-.7521,-.6591,0;.4589,.0354,0;3.8096,-.2563,0;-.7521,2.1473,0;2.4817,-1.3684,0;2.1826,.3376,0;.4872,.1123,0;.2278,-.4451,0;-2.1332,-.4348,0;-2.4556,.1217,0;.2742,1.8385,0;.5104,1.2711,0;-2.4553,1.3507,0;-2.136,1.9077,0;.6318,1.9077,0;.9511,1.3507,0;-.7521,-1.1591,0;.629,-.4348,0;3.896,-.7488,0;3.7233,.2361,0;4.3021,-.17,0;

Duplicates DB13262_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13262_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13262_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13262_s0_p0.sdf

Formula	C₉H₁₅NO₂
MW	169.22
InChIKey	WRJPSSPFHGNBMG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.48
logP	0.5816
PSA	29.54
MR	49.245
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.53517
PM7_Total_Energy_ev	-2085.35991
PM7_Electronic_Energy_ev	-12415.55243
PM7_Dipole_Debye	1.42006
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.128
PM7_LUMO_Energy_ev	1.005
PM7_COSMO_Area_square_ang	200.37
PM7_COSMO_Volue_cubic_ang	214.52
PM7_Electron_Affinity_ev	-1.005
PM7_Ionization_Energy_ev	9.128
PM7_Energy_Gap_ev	10.133
PM7_Global_Hardness_ev	5.0665
PM7_Global_Softness_ev	0.1973749136484753
PM7_Chemical_Potential_ev	-4.0615
PM7_Electronigativity_ev	4.0615
PM7_Back_Donation_Energy_ev	-1.266625
PM7_Electrophilicity_ev	1.6279267985789005
OPENEYE_Name	[(3~{R})-quinuclidin-3-yl] acetate
SMILES	C(=O)(C)OC1CN2CCC1CC2
Canonical_SMILES	CC(=O)O[C@H]1CN2CC[C@H]1CC2
InChI	1/C9H15NO2/c1-7(11)12-9-6-10-4-2-8(9)3-5-10/h8-9H,2-6H2,1H3
InChI_3D	1S/C9H15NO2/c1-7(11)12-9-6-10-4-2-8(9)3-5-10/h8-9H,2-6H2,1H3/t9-/m0/s1
AuxInfo	1/0/N:9,2,3,4,5,6,1,7,8,10,11,12/E:(2,3)(4,5)/rA:27cCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:;;s2;s3;;s2s3;s6s7;s1;s4s5s6;d1;s1s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s9;/rC:2.8247,-.429,0;;-1.9631,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;-.7521,-.6591,0;.4589,.0354,0;3.8096,-.2563,0;-.7521,2.1473,0;2.4817,-1.3684,0;2.1826,.3376,0;.4872,.1123,0;.2278,-.4451,0;-2.1332,-.4348,0;-2.4556,.1217,0;.2742,1.8385,0;.5104,1.2711,0;-2.4553,1.3507,0;-2.136,1.9077,0;.6318,1.9077,0;.9511,1.3507,0;-.7521,-1.1591,0;.629,-.4348,0;3.896,-.7488,0;3.7233,.2361,0;4.3021,-.17,0;
Duplicates	DB13262_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13262_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13262_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13262_s0_p0.sdf