CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05458_p7 (5449)

Formula C₁₁H₁₇N₂O

MW 193.27

InChIKey YRVIKLBSVVNSHF-UMISSLJLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.04

logP 2.0638

PSA 38.73

MR 60.4884

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 139.71127

PM7_Total_Energy_ev -2241.13253

PM7_Electronic_Energy_ev -14014.59635

PM7_Dipole_Debye 17.10323

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.933

PM7_LUMO_Energy_ev -4.102

PM7_COSMO_Area_square_ang 238.93

PM7_COSMO_Volue_cubic_ang 252.98

PM7_Electron_Affinity_ev 4.102

PM7_Ionization_Energy_ev 11.933

PM7_Energy_Gap_ev 7.831

PM7_Global_Hardness_ev 3.9155

PM7_Global_Softness_ev 0.25539522410930915

PM7_Chemical_Potential_ev -8.0175

PM7_Electronigativity_ev 8.0175

PM7_Back_Donation_Energy_ev -0.978875

PM7_Electrophilicity_ev 8.208441610266888

OPENEYE_Name 2-methyl-3-[[(2~{S})-pyrrolidin-1-ium-2-yl]methoxy]pyridine

SMILES c1cc(c(nc1)C)OCC2CCC[NH2+]2

Canonical_SMILES Cc1ncccc1OC[C@@H]1CCC[NH2+]1

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/p+1/fC11H17N2O/h13H/q+1

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/p+1/t10-/m0/s1

AuxInfo 1/1/N:10,6,1,7,2,3,8,11,5,9,4,12,13,14/F:m/rA:31cCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHH/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;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;3.2044,-2.4986,0;2.6258,-2.1614,0;

Duplicates DB05458_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05458_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05458_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05458_p7.sdf

Formula	C₁₁H₁₇N₂O
MW	193.27
InChIKey	YRVIKLBSVVNSHF-UMISSLJLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.04
logP	2.0638
PSA	38.73
MR	60.4884
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	139.71127
PM7_Total_Energy_ev	-2241.13253
PM7_Electronic_Energy_ev	-14014.59635
PM7_Dipole_Debye	17.10323
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.933
PM7_LUMO_Energy_ev	-4.102
PM7_COSMO_Area_square_ang	238.93
PM7_COSMO_Volue_cubic_ang	252.98
PM7_Electron_Affinity_ev	4.102
PM7_Ionization_Energy_ev	11.933
PM7_Energy_Gap_ev	7.831
PM7_Global_Hardness_ev	3.9155
PM7_Global_Softness_ev	0.25539522410930915
PM7_Chemical_Potential_ev	-8.0175
PM7_Electronigativity_ev	8.0175
PM7_Back_Donation_Energy_ev	-0.978875
PM7_Electrophilicity_ev	8.208441610266888
OPENEYE_Name	2-methyl-3-[[(2~{S})-pyrrolidin-1-ium-2-yl]methoxy]pyridine
SMILES	c1cc(c(nc1)C)OCC2CCC[NH2+]2
Canonical_SMILES	Cc1ncccc1OC[C@@H]1CCC[NH2+]1
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/p+1/fC11H17N2O/h13H/q+1
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/p+1/t10-/m0/s1
AuxInfo	1/1/N:10,6,1,7,2,3,8,11,5,9,4,12,13,14/F:m/rA:31cCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHH/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;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;3.2044,-2.4986,0;2.6258,-2.1614,0;
Duplicates	DB05458_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05458_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05458_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05458_p7.sdf