CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12287_p0 (10038)

Formula C₁₀H₁₅NO

MW 165.23

InChIKey XVFJONKUSLSKSW-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 3

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.92

logP 0.6683

PSA 12.47

MR 52.014

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.1103

PM7_Total_Energy_ev -1910.50231

PM7_Electronic_Energy_ev -11506.00895

PM7_Dipole_Debye 1.77333

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.946

PM7_LUMO_Energy_ev 1.156

PM7_COSMO_Area_square_ang 210.44

PM7_COSMO_Volue_cubic_ang 220.25

PM7_Electron_Affinity_ev -1.156

PM7_Ionization_Energy_ev 8.946

PM7_Energy_Gap_ev 10.102

PM7_Global_Hardness_ev 5.051

PM7_Global_Softness_ev 0.19798059790140565

PM7_Chemical_Potential_ev -3.895

PM7_Electronigativity_ev 3.895

PM7_Back_Donation_Energy_ev -1.26275

PM7_Electrophilicity_ev 1.5017843001385864

OPENEYE_Name (3~{R})-3-prop-2-ynoxyquinuclidine

SMILES C#CCOC1CN2CCC1CC2

Canonical_SMILES C#CCO[C@H]1CN2CC[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

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

AuxInfo 1/0/N:1,2,3,4,5,6,10,7,8,9,11,12/E:(3,4)(5,6)/rA:27cCCCCCCCCCCNOHHHHHHHHHHHHHHH/rB:t1;;;s3;s4;;s3s4;s7s8;s2;s5s6s7;s9s10;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;/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;

Duplicates DB12287_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12287_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12287_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12287_p0.sdf

Formula	C₁₀H₁₅NO
MW	165.23
InChIKey	XVFJONKUSLSKSW-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	3
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.92
logP	0.6683
PSA	12.47
MR	52.014
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.1103
PM7_Total_Energy_ev	-1910.50231
PM7_Electronic_Energy_ev	-11506.00895
PM7_Dipole_Debye	1.77333
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.946
PM7_LUMO_Energy_ev	1.156
PM7_COSMO_Area_square_ang	210.44
PM7_COSMO_Volue_cubic_ang	220.25
PM7_Electron_Affinity_ev	-1.156
PM7_Ionization_Energy_ev	8.946
PM7_Energy_Gap_ev	10.102
PM7_Global_Hardness_ev	5.051
PM7_Global_Softness_ev	0.19798059790140565
PM7_Chemical_Potential_ev	-3.895
PM7_Electronigativity_ev	3.895
PM7_Back_Donation_Energy_ev	-1.26275
PM7_Electrophilicity_ev	1.5017843001385864
OPENEYE_Name	(3~{R})-3-prop-2-ynoxyquinuclidine
SMILES	C#CCOC1CN2CCC1CC2
Canonical_SMILES	C#CCO[C@H]1CN2CC[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
InChI_3D	1S/C10H15NO/c1-2-7-12-10-8-11-5-3-9(10)4-6-11/h1,9-10H,3-8H2/t10-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,10,7,8,9,11,12/E:(3,4)(5,6)/rA:27cCCCCCCCCCCNOHHHHHHHHHHHHHHH/rB:t1;;;s3;s4;;s3s4;s7s8;s2;s5s6s7;s9s10;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;/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;
Duplicates	DB12287_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12287_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12287_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12287_p0.sdf