CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109173_p0 (9835)

Formula C₁₇H₂₀N₂O

MW 268.36

InChIKey DYCKCLZHSRKOSL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.76

logP 3.0756

PSA 25.24

MR 84.3005

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.1834

PM7_Total_Energy_ev -3024.4515

PM7_Electronic_Energy_ev -21909.51026

PM7_Dipole_Debye 5.28779

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.176

PM7_LUMO_Energy_ev -0.134

PM7_COSMO_Area_square_ang 309.36

PM7_COSMO_Volue_cubic_ang 347.84

PM7_Electron_Affinity_ev 0.134

PM7_Ionization_Energy_ev 9.176

PM7_Energy_Gap_ev 9.042

PM7_Global_Hardness_ev 4.521

PM7_Global_Softness_ev 0.22119000221190002

PM7_Chemical_Potential_ev -4.655

PM7_Electronigativity_ev 4.655

PM7_Back_Donation_Energy_ev -1.13025

PM7_Electrophilicity_ev 2.3964858438398586

OPENEYE_Name 1-(1-benzyl-4-piperidyl)pyrrole-2-carbaldehyde

SMILES c1ccc(cc1)CN2CCC(CC2)n3cccc3C=O

Canonical_SMILES O=Cc1cccn1C1CCN(CC1)Cc1ccccc1

InChI 1/C17H20N2O/c20-14-17-7-4-10-19(17)16-8-11-18(12-9-16)13-15-5-2-1-3-6-15/h1-7,10,14,16H,8-9,11-13H2

InChI_3D 1S/C17H20N2O/c20-14-17-7-4-10-19(17)16-8-11-18(12-9-16)13-15-5-2-1-3-6-15/h1-7,10,14,16H,8-9,11-13H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,12,13,8,14,15,17,11,9,16,10,19,18,20/E:(2,3)(5,6)(8,9)(11,12)/rA:40nCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;d4;d5s6;d7;s10;;;s12;s13;s12s13;s9;s8s10s16;s14s15s17;d11;s1;s2;s3;s4;s5;s6;s7;s8;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;/rC:0,6.0208,0;.8675,5.5233,0;-.8675,5.5233,0;2.4993,-2.2007,0;.8675,4.5181,0;-.8675,4.5181,0;1.7324,-2.8449,0;2.1217,-1.2748,0;0,4.0104,0;.8815,-2.3166,0;-.045,-2.6931,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,3.0104,0;1.1236,-1.3417,0;0,2.0104,0;-.1822,-3.6836,0;0,6.5208,0;1.3001,5.7739,0;-1.3002,5.7739,0;2.9846,-2.3207,0;1.3012,4.2694,0;-1.3012,4.2694,0;1.7682,-3.3436,0;2.3866,-.8507,0;-.4396,-2.386,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;.5,3.0104,0;-.5,3.0104,0;

Duplicates CHEMBL109173_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109173_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109173_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109173_p0.sdf

Formula	C₁₇H₂₀N₂O
MW	268.36
InChIKey	DYCKCLZHSRKOSL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.76
logP	3.0756
PSA	25.24
MR	84.3005
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.1834
PM7_Total_Energy_ev	-3024.4515
PM7_Electronic_Energy_ev	-21909.51026
PM7_Dipole_Debye	5.28779
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.176
PM7_LUMO_Energy_ev	-0.134
PM7_COSMO_Area_square_ang	309.36
PM7_COSMO_Volue_cubic_ang	347.84
PM7_Electron_Affinity_ev	0.134
PM7_Ionization_Energy_ev	9.176
PM7_Energy_Gap_ev	9.042
PM7_Global_Hardness_ev	4.521
PM7_Global_Softness_ev	0.22119000221190002
PM7_Chemical_Potential_ev	-4.655
PM7_Electronigativity_ev	4.655
PM7_Back_Donation_Energy_ev	-1.13025
PM7_Electrophilicity_ev	2.3964858438398586
OPENEYE_Name	1-(1-benzyl-4-piperidyl)pyrrole-2-carbaldehyde
SMILES	c1ccc(cc1)CN2CCC(CC2)n3cccc3C=O
Canonical_SMILES	O=Cc1cccn1C1CCN(CC1)Cc1ccccc1
InChI	1/C17H20N2O/c20-14-17-7-4-10-19(17)16-8-11-18(12-9-16)13-15-5-2-1-3-6-15/h1-7,10,14,16H,8-9,11-13H2
InChI_3D	1S/C17H20N2O/c20-14-17-7-4-10-19(17)16-8-11-18(12-9-16)13-15-5-2-1-3-6-15/h1-7,10,14,16H,8-9,11-13H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,12,13,8,14,15,17,11,9,16,10,19,18,20/E:(2,3)(5,6)(8,9)(11,12)/rA:40nCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;d4;d5s6;d7;s10;;;s12;s13;s12s13;s9;s8s10s16;s14s15s17;d11;s1;s2;s3;s4;s5;s6;s7;s8;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;/rC:0,6.0208,0;.8675,5.5233,0;-.8675,5.5233,0;2.4993,-2.2007,0;.8675,4.5181,0;-.8675,4.5181,0;1.7324,-2.8449,0;2.1217,-1.2748,0;0,4.0104,0;.8815,-2.3166,0;-.045,-2.6931,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,3.0104,0;1.1236,-1.3417,0;0,2.0104,0;-.1822,-3.6836,0;0,6.5208,0;1.3001,5.7739,0;-1.3002,5.7739,0;2.9846,-2.3207,0;1.3012,4.2694,0;-1.3012,4.2694,0;1.7682,-3.3436,0;2.3866,-.8507,0;-.4396,-2.386,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;.5,3.0104,0;-.5,3.0104,0;
Duplicates	CHEMBL109173_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109173_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109173_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109173_p0.sdf