CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05458_p0 (5448)

Formula C₁₁H₁₆N₂O

MW 192.26

InChIKey YRVIKLBSVVNSHF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.04

logP 1.8496

PSA 34.15

MR 59.5257

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.27866

PM7_Total_Energy_ev -2234.27176

PM7_Electronic_Energy_ev -13718.8254

PM7_Dipole_Debye 3.22527

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.177

PM7_LUMO_Energy_ev -0.153

PM7_COSMO_Area_square_ang 236.37

PM7_COSMO_Volue_cubic_ang 249.93

PM7_Electron_Affinity_ev 0.153

PM7_Ionization_Energy_ev 9.177

PM7_Energy_Gap_ev 9.024

PM7_Global_Hardness_ev 4.512

PM7_Global_Softness_ev 0.22163120567375885

PM7_Chemical_Potential_ev -4.665

PM7_Electronigativity_ev 4.665

PM7_Back_Donation_Energy_ev -1.128

PM7_Electrophilicity_ev 2.4115940824468085

OPENEYE_Name 2-methyl-3-[[(2~{S})-pyrrolidin-2-yl]methoxy]pyridine

SMILES c1cc(c(nc1)C)OCC2CCCN2

Canonical_SMILES Cc1ncccc1OC[C@@H]1CCCN1

InChI 1/C11H16N2O/c1-9-11(5-3-6-12-9)14-8-10-4-2-7-13-10/h3,5-6,10,13H,2,4,7-8H2,1H3

InChI_3D 1S/C11H16N2O/c1-9-11(5-3-6-12-9)14-8-10-4-2-7-13-10/h3,5-6,10,13H,2,4,7-8H2,1H3/t10-/m0/s1

AuxInfo 1/0/N:10,6,1,7,2,3,8,11,5,9,4,12,13,14/rA:30cCCCCCCCCCCCNNOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;;s6;s6;s7;s5;s9;d3s5;s8s9;s4s11;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s13;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;2.3865,-4.2363,0;1.5205,-3.7334,0;3.1296,-3.5672,0;1.7288,-2.7538,0;2.3856,2.3732,0;1.7313,-1.0038,0;0,2.0104,0;2.7281,-2.6509,0;1.7328,-.0038,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;2.092,-4.6404,0;2.7579,-4.5712,0;1.0451,-3.5785,0;1.3163,-4.1898,0;3.4227,-3.9722,0;3.5636,-3.3189,0;1.2316,-2.7011,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;2.2313,-1.0045,0;1.2313,-1.003,0;2.9799,-2.2189,0;

Duplicates DB05458_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05458_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05458_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05458_p0.sdf

Formula	C₁₁H₁₆N₂O
MW	192.26
InChIKey	YRVIKLBSVVNSHF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.04
logP	1.8496
PSA	34.15
MR	59.5257
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.27866
PM7_Total_Energy_ev	-2234.27176
PM7_Electronic_Energy_ev	-13718.8254
PM7_Dipole_Debye	3.22527
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.177
PM7_LUMO_Energy_ev	-0.153
PM7_COSMO_Area_square_ang	236.37
PM7_COSMO_Volue_cubic_ang	249.93
PM7_Electron_Affinity_ev	0.153
PM7_Ionization_Energy_ev	9.177
PM7_Energy_Gap_ev	9.024
PM7_Global_Hardness_ev	4.512
PM7_Global_Softness_ev	0.22163120567375885
PM7_Chemical_Potential_ev	-4.665
PM7_Electronigativity_ev	4.665
PM7_Back_Donation_Energy_ev	-1.128
PM7_Electrophilicity_ev	2.4115940824468085
OPENEYE_Name	2-methyl-3-[[(2~{S})-pyrrolidin-2-yl]methoxy]pyridine
SMILES	c1cc(c(nc1)C)OCC2CCCN2
Canonical_SMILES	Cc1ncccc1OC[C@@H]1CCCN1
InChI	1/C11H16N2O/c1-9-11(5-3-6-12-9)14-8-10-4-2-7-13-10/h3,5-6,10,13H,2,4,7-8H2,1H3
InChI_3D	1S/C11H16N2O/c1-9-11(5-3-6-12-9)14-8-10-4-2-7-13-10/h3,5-6,10,13H,2,4,7-8H2,1H3/t10-/m0/s1
AuxInfo	1/0/N:10,6,1,7,2,3,8,11,5,9,4,12,13,14/rA:30cCCCCCCCCCCCNNOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;;s6;s6;s7;s5;s9;d3s5;s8s9;s4s11;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s13;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;2.3865,-4.2363,0;1.5205,-3.7334,0;3.1296,-3.5672,0;1.7288,-2.7538,0;2.3856,2.3732,0;1.7313,-1.0038,0;0,2.0104,0;2.7281,-2.6509,0;1.7328,-.0038,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;2.092,-4.6404,0;2.7579,-4.5712,0;1.0451,-3.5785,0;1.3163,-4.1898,0;3.4227,-3.9722,0;3.5636,-3.3189,0;1.2316,-2.7011,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;2.2313,-1.0045,0;1.2313,-1.003,0;2.9799,-2.2189,0;
Duplicates	DB05458_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05458_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05458_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05458_p0.sdf