CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13262_s0_p7 (10992)

Formula C₉H₁₆NO₂

MW 170.23

InChIKey WRJPSSPFHGNBMG-VNKMEYQCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 28

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 2

Unbranched_Chain 1

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 0.48

logP 0.7958

PSA 30.74

MR 50.2077

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.82148

PM7_Total_Energy_ev -2092.28949

PM7_Electronic_Energy_ev -12727.91948

PM7_Dipole_Debye 9.32492

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.027

PM7_LUMO_Energy_ev -3.923

PM7_COSMO_Area_square_ang 202.57

PM7_COSMO_Volue_cubic_ang 218.41

PM7_Electron_Affinity_ev 3.923

PM7_Ionization_Energy_ev 14.027

PM7_Energy_Gap_ev 10.104

PM7_Global_Hardness_ev 5.052

PM7_Global_Softness_ev 0.19794140934283452

PM7_Chemical_Potential_ev -8.975

PM7_Electronigativity_ev 8.975

PM7_Back_Donation_Energy_ev -1.263

PM7_Electrophilicity_ev 7.97215211797308

OPENEYE_Name [(3~{R})-quinuclidin-1-ium-3-yl] acetate

SMILES C(=O)(C)OC1C[NH+]2CCC1CC2

Canonical_SMILES CC(=O)O[C@H]1C[N@@H+]2CC[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/p+1/fC9H16NO2/h10H/q+1

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

AuxInfo 1/1/N:9,2,3,4,5,6,1,7,8,10,11,12/E:(2,3)(4,5)/F:m/E:m/rA:28cCCCCCCCCCN+OOHHHHHHHHHHHHHHHH/rB:;;s2;s3;;s2s3;s6s7;s1;s4s5s6;d1;s1s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;/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;-.7521,2.6473,0;

Duplicates DB13262_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13262_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13262_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13262_s0_p7.sdf

Formula	C₉H₁₆NO₂
MW	170.23
InChIKey	WRJPSSPFHGNBMG-VNKMEYQCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	28
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	2
Unbranched_Chain	1
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	0.48
logP	0.7958
PSA	30.74
MR	50.2077
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.82148
PM7_Total_Energy_ev	-2092.28949
PM7_Electronic_Energy_ev	-12727.91948
PM7_Dipole_Debye	9.32492
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.027
PM7_LUMO_Energy_ev	-3.923
PM7_COSMO_Area_square_ang	202.57
PM7_COSMO_Volue_cubic_ang	218.41
PM7_Electron_Affinity_ev	3.923
PM7_Ionization_Energy_ev	14.027
PM7_Energy_Gap_ev	10.104
PM7_Global_Hardness_ev	5.052
PM7_Global_Softness_ev	0.19794140934283452
PM7_Chemical_Potential_ev	-8.975
PM7_Electronigativity_ev	8.975
PM7_Back_Donation_Energy_ev	-1.263
PM7_Electrophilicity_ev	7.97215211797308
OPENEYE_Name	[(3~{R})-quinuclidin-1-ium-3-yl] acetate
SMILES	C(=O)(C)OC1C[NH+]2CCC1CC2
Canonical_SMILES	CC(=O)O[C@H]1C[N@@H+]2CC[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/p+1/fC9H16NO2/h10H/q+1
InChI_3D	1S/C9H15NO2/c1-7(11)12-9-6-10-4-2-8(9)3-5-10/h8-9H,2-6H2,1H3/p+1/t9-/m0/s1
AuxInfo	1/1/N:9,2,3,4,5,6,1,7,8,10,11,12/E:(2,3)(4,5)/F:m/E:m/rA:28cCCCCCCCCCN+OOHHHHHHHHHHHHHHHH/rB:;;s2;s3;;s2s3;s6s7;s1;s4s5s6;d1;s1s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;/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;-.7521,2.6473,0;
Duplicates	DB13262_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13262_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13262_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13262_s0_p7.sdf