CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100326_p0 (346)

Formula C₁₈H₁₇N₃O

MW 291.35

InChIKey PFSHGYYOLVTIGM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.78

logP 2.396

PSA 46.09

MR 90.667

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 68.34772

PM7_Total_Energy_ev -3292.33948

PM7_Electronic_Energy_ev -23775.24638

PM7_Dipole_Debye 2.35304

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.285

PM7_LUMO_Energy_ev -0.855

PM7_COSMO_Area_square_ang 323.92

PM7_COSMO_Volue_cubic_ang 359.67

PM7_Electron_Affinity_ev 0.855

PM7_Ionization_Energy_ev 9.285

PM7_Energy_Gap_ev 8.43

PM7_Global_Hardness_ev 4.215

PM7_Global_Softness_ev 0.2372479240806643

PM7_Chemical_Potential_ev -5.07

PM7_Electronigativity_ev 5.07

PM7_Back_Donation_Energy_ev -1.05375

PM7_Electrophilicity_ev 3.049217081850534

OPENEYE_Name (3~{E},5~{E})-1-methyl-3,5-bis(4-pyridylmethylene)piperidin-4-one

SMILES c1cnccc1C=C2C(=O)C(=Cc3ccncc3)CN(C2)C

Canonical_SMILES CN1C/C(=Cc2ccncc2)/C(=O)/C(=C/c2ccncc2)/C1

InChI 1/C18H17N3O/c1-21-12-16(10-14-2-6-19-7-3-14)18(22)17(13-21)11-15-4-8-20-9-5-15/h2-11H,12-13H2,1H3

InChI_3D 1S/C18H17N3O/c1-21-12-16(10-14-2-6-19-7-3-14)18(22)17(13-21)11-15-4-8-20-9-5-15/h2-11H,12-13H2,1H3/b16-10+,17-11+

AuxInfo 1/0/N:18,1,2,3,4,5,6,7,8,14,15,16,17,9,10,12,13,11,19,20,21,22/E:(2,3,4,5)(6,7,8,9)(10,11)(12,13)(14,15)(16,17)(19,20)/rA:39nCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;;s11;s11;s9w12;s10w13;s12;s13;;s5d6;s7d8;s16s17s18;d11;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s16;s16;s17;s17;s18;s18;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-3.8852,-6.2582,0;-4.757,-4.7582,0;-.8675,1.5027,0;.8675,1.5027,0;-4.7542,-6.7633,0;-5.6261,-5.2633,0;;-3.891,-5.2582,0;-1.517,-2.875,0;-1.5155,-1.875,0;-2.3809,-3.3788,0;0,-1,0;-2.378,-4.3788,0;-2.3868,-1.3737,0;-3.2521,-2.8775,0;-4.1263,-1.3736,0;0,2.0104,0;-5.6291,-6.2685,0;-3.2595,-1.8724,0;-.6502,-3.3738,0;-1.3001,.2469,0;1.3001,.2469,0;-3.4511,-6.5063,0;-4.7577,-4.2582,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.7513,-7.2633,0;-6.0591,-5.0133,0;.433,-1.25,0;-1.9442,-4.6275,0;-2.0652,-.9908,0;-2.7072,-.9898,0;-3.745,-2.7933,0;-3.4215,-3.3479,0;-3.8769,-.9402,0;-4.3756,-1.807,0;-4.5596,-1.1242,0;

Duplicates CHEMBL100326_p0;CHEMBL1353341_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100326_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100326_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100326_p0.sdf

Formula	C₁₈H₁₇N₃O
MW	291.35
InChIKey	PFSHGYYOLVTIGM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.78
logP	2.396
PSA	46.09
MR	90.667
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	68.34772
PM7_Total_Energy_ev	-3292.33948
PM7_Electronic_Energy_ev	-23775.24638
PM7_Dipole_Debye	2.35304
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.285
PM7_LUMO_Energy_ev	-0.855
PM7_COSMO_Area_square_ang	323.92
PM7_COSMO_Volue_cubic_ang	359.67
PM7_Electron_Affinity_ev	0.855
PM7_Ionization_Energy_ev	9.285
PM7_Energy_Gap_ev	8.43
PM7_Global_Hardness_ev	4.215
PM7_Global_Softness_ev	0.2372479240806643
PM7_Chemical_Potential_ev	-5.07
PM7_Electronigativity_ev	5.07
PM7_Back_Donation_Energy_ev	-1.05375
PM7_Electrophilicity_ev	3.049217081850534
OPENEYE_Name	(3~{E},5~{E})-1-methyl-3,5-bis(4-pyridylmethylene)piperidin-4-one
SMILES	c1cnccc1C=C2C(=O)C(=Cc3ccncc3)CN(C2)C
Canonical_SMILES	CN1C/C(=Cc2ccncc2)/C(=O)/C(=C/c2ccncc2)/C1
InChI	1/C18H17N3O/c1-21-12-16(10-14-2-6-19-7-3-14)18(22)17(13-21)11-15-4-8-20-9-5-15/h2-11H,12-13H2,1H3
InChI_3D	1S/C18H17N3O/c1-21-12-16(10-14-2-6-19-7-3-14)18(22)17(13-21)11-15-4-8-20-9-5-15/h2-11H,12-13H2,1H3/b16-10+,17-11+
AuxInfo	1/0/N:18,1,2,3,4,5,6,7,8,14,15,16,17,9,10,12,13,11,19,20,21,22/E:(2,3,4,5)(6,7,8,9)(10,11)(12,13)(14,15)(16,17)(19,20)/rA:39nCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;;s11;s11;s9w12;s10w13;s12;s13;;s5d6;s7d8;s16s17s18;d11;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s16;s16;s17;s17;s18;s18;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-3.8852,-6.2582,0;-4.757,-4.7582,0;-.8675,1.5027,0;.8675,1.5027,0;-4.7542,-6.7633,0;-5.6261,-5.2633,0;;-3.891,-5.2582,0;-1.517,-2.875,0;-1.5155,-1.875,0;-2.3809,-3.3788,0;0,-1,0;-2.378,-4.3788,0;-2.3868,-1.3737,0;-3.2521,-2.8775,0;-4.1263,-1.3736,0;0,2.0104,0;-5.6291,-6.2685,0;-3.2595,-1.8724,0;-.6502,-3.3738,0;-1.3001,.2469,0;1.3001,.2469,0;-3.4511,-6.5063,0;-4.7577,-4.2582,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.7513,-7.2633,0;-6.0591,-5.0133,0;.433,-1.25,0;-1.9442,-4.6275,0;-2.0652,-.9908,0;-2.7072,-.9898,0;-3.745,-2.7933,0;-3.4215,-3.3479,0;-3.8769,-.9402,0;-4.3756,-1.807,0;-4.5596,-1.1242,0;
Duplicates	CHEMBL100326_p0;CHEMBL1353341_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100326_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100326_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100326_p0.sdf