CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109173_p7 (9836)

Formula C₁₇H₂₁N₂O

MW 269.37

InChIKey DYCKCLZHSRKOSL-UGVOXENLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 2

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 2.76

logP 3.2898

PSA 26.44

MR 85.2632

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 171.19281

PM7_Total_Energy_ev -3031.52398

PM7_Electronic_Energy_ev -22315.09315

PM7_Dipole_Debye 11.25534

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.936

PM7_LUMO_Energy_ev -4.239

PM7_COSMO_Area_square_ang 310.16

PM7_COSMO_Volue_cubic_ang 350.94

PM7_Electron_Affinity_ev 4.239

PM7_Ionization_Energy_ev 11.936

PM7_Energy_Gap_ev 7.697

PM7_Global_Hardness_ev 3.8485

PM7_Global_Softness_ev 0.2598414966870209

PM7_Chemical_Potential_ev -8.0875

PM7_Electronigativity_ev 8.0875

PM7_Back_Donation_Energy_ev -0.962125

PM7_Electrophilicity_ev 8.497811647395089

OPENEYE_Name 1-(1-benzylpiperidin-1-ium-4-yl)pyrrole-2-carbaldehyde

SMILES c1ccc(cc1)C[NH+]2CCC(CC2)n3cccc3C=O

Canonical_SMILES O=Cc1cccn1[C@@H]1CC[N@H+](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/p+1/fC17H21N2O/h18H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHH/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;s19;/rC:-3.0671,5.6511,0;-2.0831,5.8295,0;-3.41,4.7117,0;2.4993,-2.2007,0;-1.4355,5.0607,0;-2.7624,3.9429,0;1.7324,-2.8449,0;2.1217,-1.2748,0;-1.7718,4.1135,0;.8815,-2.3166,0;-.045,-2.6931,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1275,3.3488,0;1.1236,-1.3417,0;0,2.0104,0;-.1822,-3.6836,0;-3.3892,6.0334,0;-1.9137,6.2999,0;-3.9024,4.6246,0;2.9846,-2.3207,0;-.9435,5.15,0;-2.9338,3.4732,0;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;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;

Duplicates CHEMBL109173_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109173_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109173_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109173_p7.sdf

Formula	C₁₇H₂₁N₂O
MW	269.37
InChIKey	DYCKCLZHSRKOSL-UGVOXENLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	2
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	2.76
logP	3.2898
PSA	26.44
MR	85.2632
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	171.19281
PM7_Total_Energy_ev	-3031.52398
PM7_Electronic_Energy_ev	-22315.09315
PM7_Dipole_Debye	11.25534
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.936
PM7_LUMO_Energy_ev	-4.239
PM7_COSMO_Area_square_ang	310.16
PM7_COSMO_Volue_cubic_ang	350.94
PM7_Electron_Affinity_ev	4.239
PM7_Ionization_Energy_ev	11.936
PM7_Energy_Gap_ev	7.697
PM7_Global_Hardness_ev	3.8485
PM7_Global_Softness_ev	0.2598414966870209
PM7_Chemical_Potential_ev	-8.0875
PM7_Electronigativity_ev	8.0875
PM7_Back_Donation_Energy_ev	-0.962125
PM7_Electrophilicity_ev	8.497811647395089
OPENEYE_Name	1-(1-benzylpiperidin-1-ium-4-yl)pyrrole-2-carbaldehyde
SMILES	c1ccc(cc1)C[NH+]2CCC(CC2)n3cccc3C=O
Canonical_SMILES	O=Cc1cccn1[C@@H]1CC[N@H+](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/p+1/fC17H21N2O/h18H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHH/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;s19;/rC:-3.0671,5.6511,0;-2.0831,5.8295,0;-3.41,4.7117,0;2.4993,-2.2007,0;-1.4355,5.0607,0;-2.7624,3.9429,0;1.7324,-2.8449,0;2.1217,-1.2748,0;-1.7718,4.1135,0;.8815,-2.3166,0;-.045,-2.6931,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1275,3.3488,0;1.1236,-1.3417,0;0,2.0104,0;-.1822,-3.6836,0;-3.3892,6.0334,0;-1.9137,6.2999,0;-3.9024,4.6246,0;2.9846,-2.3207,0;-.9435,5.15,0;-2.9338,3.4732,0;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;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;
Duplicates	CHEMBL109173_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109173_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109173_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109173_p7.sdf