CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11684_s0_p0 (9388)

Formula C₁₀H₁₇NO₃

MW 199.25

InChIKey BGBNULCRKBVAKL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.82

logP -0.4035

PSA 49.77

MR 55.2518

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.84155

PM7_Total_Energy_ev -2528.96475

PM7_Electronic_Energy_ev -16298.38292

PM7_Dipole_Debye 2.31157

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.985

PM7_LUMO_Energy_ev 0.588

PM7_COSMO_Area_square_ang 220.6

PM7_COSMO_Volue_cubic_ang 247.44

PM7_Electron_Affinity_ev -0.588

PM7_Ionization_Energy_ev 8.985

PM7_Energy_Gap_ev 9.573

PM7_Global_Hardness_ev 4.7865

PM7_Global_Softness_ev 0.20892092343048158

PM7_Chemical_Potential_ev -4.1985

PM7_Electronigativity_ev 4.1985

PM7_Back_Donation_Energy_ev -1.196625

PM7_Electrophilicity_ev 1.8413665778752741

OPENEYE_Name (2~{S})-2-(hydroxymethyl)-2-(methoxymethyl)quinuclidin-3-one

SMILES C1(=O)C2CCN(C1(CO)COC)CC2

Canonical_SMILES COC[C@]1(CO)N2CC[C@H](C1=O)CC2

InChI 1/C10H17NO3/c1-14-7-10(6-12)9(13)8-2-4-11(10)5-3-8/h8,12H,2-7H2,1H3

InChI_3D 1S/C10H17NO3/c1-14-7-10(6-12)9(13)8-2-4-11(10)5-3-8/h8,12H,2-7H2,1H3/t10-/m0/s1

AuxInfo 1/0/N:8,2,3,4,5,9,10,6,1,7,11,13,12,14/E:(2,3)(4,5)/rA:31cCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s1s2s3;s1;;s7;s7;s4s5s7;d1;s9;s8s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s8;s8;s8;s9;s9;s10;s10;s13;/rC:;-1.9631,.0354,0;.4589,.0354,0;-1.9631,1.4385,0;.4589,1.4385,0;-.7521,-.6591,0;.0282,1.4032,0;1.8735,4.6678,0;1.7161,.941,0;.8893,2.9267,0;-.7521,2.1473,0;.9066,-.422,0;2.6806,.6769,0;1.3814,3.7972,0;-2.1332,-.4348,0;-2.4556,.1217,0;.9514,.1217,0;.629,-.4348,0;-2.4553,1.3507,0;-2.136,1.9077,0;.6318,1.9077,0;.9511,1.3507,0;-.7521,-1.1591,0;1.4382,4.9138,0;2.3087,4.4217,0;2.1195,5.1031,0;1.8481,1.4233,0;1.584,.4588,0;.454,3.1727,0;1.3246,2.6806,0;3.036,1.0285,0;

Duplicates DB11684_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11684_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11684_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11684_s0_p0.sdf

Formula	C₁₀H₁₇NO₃
MW	199.25
InChIKey	BGBNULCRKBVAKL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.82
logP	-0.4035
PSA	49.77
MR	55.2518
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.84155
PM7_Total_Energy_ev	-2528.96475
PM7_Electronic_Energy_ev	-16298.38292
PM7_Dipole_Debye	2.31157
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.985
PM7_LUMO_Energy_ev	0.588
PM7_COSMO_Area_square_ang	220.6
PM7_COSMO_Volue_cubic_ang	247.44
PM7_Electron_Affinity_ev	-0.588
PM7_Ionization_Energy_ev	8.985
PM7_Energy_Gap_ev	9.573
PM7_Global_Hardness_ev	4.7865
PM7_Global_Softness_ev	0.20892092343048158
PM7_Chemical_Potential_ev	-4.1985
PM7_Electronigativity_ev	4.1985
PM7_Back_Donation_Energy_ev	-1.196625
PM7_Electrophilicity_ev	1.8413665778752741
OPENEYE_Name	(2~{S})-2-(hydroxymethyl)-2-(methoxymethyl)quinuclidin-3-one
SMILES	C1(=O)C2CCN(C1(CO)COC)CC2
Canonical_SMILES	COC[C@]1(CO)N2CC[C@H](C1=O)CC2
InChI	1/C10H17NO3/c1-14-7-10(6-12)9(13)8-2-4-11(10)5-3-8/h8,12H,2-7H2,1H3
InChI_3D	1S/C10H17NO3/c1-14-7-10(6-12)9(13)8-2-4-11(10)5-3-8/h8,12H,2-7H2,1H3/t10-/m0/s1
AuxInfo	1/0/N:8,2,3,4,5,9,10,6,1,7,11,13,12,14/E:(2,3)(4,5)/rA:31cCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s1s2s3;s1;;s7;s7;s4s5s7;d1;s9;s8s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s8;s8;s8;s9;s9;s10;s10;s13;/rC:;-1.9631,.0354,0;.4589,.0354,0;-1.9631,1.4385,0;.4589,1.4385,0;-.7521,-.6591,0;.0282,1.4032,0;1.8735,4.6678,0;1.7161,.941,0;.8893,2.9267,0;-.7521,2.1473,0;.9066,-.422,0;2.6806,.6769,0;1.3814,3.7972,0;-2.1332,-.4348,0;-2.4556,.1217,0;.9514,.1217,0;.629,-.4348,0;-2.4553,1.3507,0;-2.136,1.9077,0;.6318,1.9077,0;.9511,1.3507,0;-.7521,-1.1591,0;1.4382,4.9138,0;2.3087,4.4217,0;2.1195,5.1031,0;1.8481,1.4233,0;1.584,.4588,0;.454,3.1727,0;1.3246,2.6806,0;3.036,1.0285,0;
Duplicates	DB11684_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11684_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11684_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11684_s0_p0.sdf