CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12287_p7 (10039)

Formula C₁₀H₁₆NO

MW 166.24

InChIKey XVFJONKUSLSKSW-JTAQTCRSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 28

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.92

logP 0.8825

PSA 13.67

MR 52.9767

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 165.01865

PM7_Total_Energy_ev -1917.57821

PM7_Electronic_Energy_ev -11840.80177

PM7_Dipole_Debye 7.97744

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.415

PM7_LUMO_Energy_ev -3.76

PM7_COSMO_Area_square_ang 210.81

PM7_COSMO_Volue_cubic_ang 225.46

PM7_Electron_Affinity_ev 3.76

PM7_Ionization_Energy_ev 13.415

PM7_Energy_Gap_ev 9.655

PM7_Global_Hardness_ev 4.8275

PM7_Global_Softness_ev 0.20714655618850336

PM7_Chemical_Potential_ev -8.5875

PM7_Electronigativity_ev 8.5875

PM7_Back_Donation_Energy_ev -1.206875

PM7_Electrophilicity_ev 7.6380275763852925

OPENEYE_Name (3~{R})-3-prop-2-ynoxyquinuclidin-1-ium

SMILES C#CCOC1C[NH+]2CCC1CC2

Canonical_SMILES C#CCO[C@H]1C[N@@H+]2CC[C@H]1CC2

InChI 1/C10H15NO/c1-2-7-12-10-8-11-5-3-9(10)4-6-11/h1,9-10H,3-8H2/p+1/fC10H16NO/h11H/q+1

InChI_3D 1S/C10H15NO/c1-2-7-12-10-8-11-5-3-9(10)4-6-11/h1,9-10H,3-8H2/p+1/t10-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,10,7,8,9,11,12/E:(3,4)(5,6)/F:m/E:m/rA:28cCCCCCCCCCCN+OHHHHHHHHHHHHHHHH/rB:t1;;;s3;s4;;s3s4;s7s8;s2;s5s6s7;s9s10;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;/rC:2.0749,-4.4313,0;1.7347,-3.4909,0;;-1.9631,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;-.7521,-.6591,0;.4589,.0354,0;1.3945,-2.5506,0;-.7521,2.1473,0;1.0543,-1.6102,0;2.245,-4.9014,0;.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;.9514,.1217,0;.9243,-2.7207,0;1.8646,-2.3805,0;-.7521,2.6473,0;

Duplicates DB12287_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12287_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12287_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12287_p7.sdf

Formula	C₁₀H₁₆NO
MW	166.24
InChIKey	XVFJONKUSLSKSW-JTAQTCRSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	28
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.92
logP	0.8825
PSA	13.67
MR	52.9767
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	165.01865
PM7_Total_Energy_ev	-1917.57821
PM7_Electronic_Energy_ev	-11840.80177
PM7_Dipole_Debye	7.97744
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.415
PM7_LUMO_Energy_ev	-3.76
PM7_COSMO_Area_square_ang	210.81
PM7_COSMO_Volue_cubic_ang	225.46
PM7_Electron_Affinity_ev	3.76
PM7_Ionization_Energy_ev	13.415
PM7_Energy_Gap_ev	9.655
PM7_Global_Hardness_ev	4.8275
PM7_Global_Softness_ev	0.20714655618850336
PM7_Chemical_Potential_ev	-8.5875
PM7_Electronigativity_ev	8.5875
PM7_Back_Donation_Energy_ev	-1.206875
PM7_Electrophilicity_ev	7.6380275763852925
OPENEYE_Name	(3~{R})-3-prop-2-ynoxyquinuclidin-1-ium
SMILES	C#CCOC1C[NH+]2CCC1CC2
Canonical_SMILES	C#CCO[C@H]1C[N@@H+]2CC[C@H]1CC2
InChI	1/C10H15NO/c1-2-7-12-10-8-11-5-3-9(10)4-6-11/h1,9-10H,3-8H2/p+1/fC10H16NO/h11H/q+1
InChI_3D	1S/C10H15NO/c1-2-7-12-10-8-11-5-3-9(10)4-6-11/h1,9-10H,3-8H2/p+1/t10-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,10,7,8,9,11,12/E:(3,4)(5,6)/F:m/E:m/rA:28cCCCCCCCCCCN+OHHHHHHHHHHHHHHHH/rB:t1;;;s3;s4;;s3s4;s7s8;s2;s5s6s7;s9s10;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;/rC:2.0749,-4.4313,0;1.7347,-3.4909,0;;-1.9631,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;-.7521,-.6591,0;.4589,.0354,0;1.3945,-2.5506,0;-.7521,2.1473,0;1.0543,-1.6102,0;2.245,-4.9014,0;.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;.9514,.1217,0;.9243,-2.7207,0;1.8646,-2.3805,0;-.7521,2.6473,0;
Duplicates	DB12287_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12287_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12287_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12287_p7.sdf