CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109406_p7 (10103)

Formula C₁₄H₁₅N₂O

MW 227.29

InChIKey NXIFJNOHOQFSCE-MPIBERJJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 17

Number_Rings 4

Number_Bonds 35

Rotat_Bonds 1

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.56

logP 3.0464

PSA 30.47

MR 71.6807

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 196.18737

PM7_Total_Energy_ev -2581.28414

PM7_Electronic_Energy_ev -17405.98438

PM7_Dipole_Debye 12.69661

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.306

PM7_LUMO_Energy_ev -4.679

PM7_COSMO_Area_square_ang 250.85

PM7_COSMO_Volue_cubic_ang 271.66

PM7_Electron_Affinity_ev 4.679

PM7_Ionization_Energy_ev 12.306

PM7_Energy_Gap_ev 7.627

PM7_Global_Hardness_ev 3.8135

PM7_Global_Softness_ev 0.2622263012980202

PM7_Chemical_Potential_ev -8.4925

PM7_Electronigativity_ev 8.4925

PM7_Back_Donation_Energy_ev -0.953375

PM7_Electrophilicity_ev 9.456215582797954

OPENEYE_Name 2-(1-azoniabicyclo[2.2.2]oct-2-en-3-yl)furo[3,2-b]pyridine

SMILES c1cc2c(cc(o2)C3=C[NH+]4CCC3CC4)nc1

Canonical_SMILES c1cnc2c(c1)oc(c2)C1=C[NH+]2CC[C@H]1CC2

InChI 1/C14H14N2O/c1-2-13-12(15-5-1)8-14(17-13)11-9-16-6-3-10(11)4-7-16/h1-2,5,8-10H,3-4,6-7H2/p+1/fC14H15N2O/h16H/q+1

InChI_3D 1S/C14H14N2O/c1-2-13-12(15-5-1)8-14(17-13)11-9-16-6-3-10(11)4-7-16/h1-2,5,8-10H,3-4,6-7H2/p+1

AuxInfo 1/1/N:1,2,10,11,4,12,13,3,8,14,9,5,6,7,15,16,17/E:(3,4)(6,7)/F:m/E:m/rA:32nCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHH/rB:d1;;s1;s3;s2d5;d3;;s7d8;;;s10;s11;s9s10s11;d4s5;s8s12s13;s6s7;s1;s2;s3;s4;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;/rC:0,1.0058,0;.868,1.5138,0;2.6938,-.3125,0;;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;5.6025,-.7816,0;5.0358,.5024,0;6.8304,1.2988,0;4.6347,.2766,0;7.4226,.0268,0;5.2269,-.9954,0;5.4395,1.4173,0;.868,-.4978,0;6.6239,-1.1269,0;2.6938,1.3169,0;-.4337,1.2545,0;.868,2.0138,0;2.8483,-.788,0;-.4327,-.2506,0;5.2651,-1.1506,0;6.7862,1.7969,0;7.3133,1.4284,0;4.2247,-.0095,0;4.2821,.6311,0;7.8318,.3142,0;7.7773,-.3255,0;5.2682,-1.4937,0;4.7436,-1.1235,0;5.2284,1.8706,0;6.8349,-1.5801,0;

Duplicates CHEMBL109406_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109406_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109406_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109406_p7.sdf

Formula	C₁₄H₁₅N₂O
MW	227.29
InChIKey	NXIFJNOHOQFSCE-MPIBERJJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	17
Number_Rings	4
Number_Bonds	35
Rotat_Bonds	1
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.56
logP	3.0464
PSA	30.47
MR	71.6807
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	196.18737
PM7_Total_Energy_ev	-2581.28414
PM7_Electronic_Energy_ev	-17405.98438
PM7_Dipole_Debye	12.69661
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.306
PM7_LUMO_Energy_ev	-4.679
PM7_COSMO_Area_square_ang	250.85
PM7_COSMO_Volue_cubic_ang	271.66
PM7_Electron_Affinity_ev	4.679
PM7_Ionization_Energy_ev	12.306
PM7_Energy_Gap_ev	7.627
PM7_Global_Hardness_ev	3.8135
PM7_Global_Softness_ev	0.2622263012980202
PM7_Chemical_Potential_ev	-8.4925
PM7_Electronigativity_ev	8.4925
PM7_Back_Donation_Energy_ev	-0.953375
PM7_Electrophilicity_ev	9.456215582797954
OPENEYE_Name	2-(1-azoniabicyclo[2.2.2]oct-2-en-3-yl)furo[3,2-b]pyridine
SMILES	c1cc2c(cc(o2)C3=C[NH+]4CCC3CC4)nc1
Canonical_SMILES	c1cnc2c(c1)oc(c2)C1=C[NH+]2CC[C@H]1CC2
InChI	1/C14H14N2O/c1-2-13-12(15-5-1)8-14(17-13)11-9-16-6-3-10(11)4-7-16/h1-2,5,8-10H,3-4,6-7H2/p+1/fC14H15N2O/h16H/q+1
InChI_3D	1S/C14H14N2O/c1-2-13-12(15-5-1)8-14(17-13)11-9-16-6-3-10(11)4-7-16/h1-2,5,8-10H,3-4,6-7H2/p+1
AuxInfo	1/1/N:1,2,10,11,4,12,13,3,8,14,9,5,6,7,15,16,17/E:(3,4)(6,7)/F:m/E:m/rA:32nCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHH/rB:d1;;s1;s3;s2d5;d3;;s7d8;;;s10;s11;s9s10s11;d4s5;s8s12s13;s6s7;s1;s2;s3;s4;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;/rC:0,1.0058,0;.868,1.5138,0;2.6938,-.3125,0;;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;5.6025,-.7816,0;5.0358,.5024,0;6.8304,1.2988,0;4.6347,.2766,0;7.4226,.0268,0;5.2269,-.9954,0;5.4395,1.4173,0;.868,-.4978,0;6.6239,-1.1269,0;2.6938,1.3169,0;-.4337,1.2545,0;.868,2.0138,0;2.8483,-.788,0;-.4327,-.2506,0;5.2651,-1.1506,0;6.7862,1.7969,0;7.3133,1.4284,0;4.2247,-.0095,0;4.2821,.6311,0;7.8318,.3142,0;7.7773,-.3255,0;5.2682,-1.4937,0;4.7436,-1.1235,0;5.2284,1.8706,0;6.8349,-1.5801,0;
Duplicates	CHEMBL109406_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109406_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109406_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109406_p7.sdf