CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100326_p7 (347)

Formula C₁₈H₁₈N₃O

MW 292.36

InChIKey PFSHGYYOLVTIGM-XWFLWNRPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.78

logP 2.6102

PSA 47.29

MR 91.6297

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 214.94389

PM7_Total_Energy_ev -3299.2972

PM7_Electronic_Energy_ev -24214.46381

PM7_Dipole_Debye 6.87529

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -13.213

PM7_LUMO_Energy_ev -4.45

PM7_COSMO_Area_square_ang 324.69

PM7_COSMO_Volue_cubic_ang 364.04

PM7_Electron_Affinity_ev 4.45

PM7_Ionization_Energy_ev 13.213

PM7_Energy_Gap_ev 8.763

PM7_Global_Hardness_ev 4.3815

PM7_Global_Softness_ev 0.22823234052265207

PM7_Chemical_Potential_ev -8.8315

PM7_Electronigativity_ev 8.8315

PM7_Back_Donation_Energy_ev -1.095375

PM7_Electrophilicity_ev 8.900535461599908

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

SMILES c1cnccc1C=C2C(=O)C(=Cc3ccncc3)C[NH+](C2)C

Canonical_SMILES O=C1/C(=C/c2ccncc2)/C[N@H+](C/C/1=Cc1ccncc1)C

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/p+1/fC18H18N3O/h21H/q+1

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/p+1/b16-10+,17-11+

AuxInfo 1/1/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)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHH/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;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-3.2356,-6.6332,0;-4.1075,-5.1332,0;-.8675,1.5027,0;.8675,1.5027,0;-4.1047,-7.1383,0;-4.9766,-5.6383,0;;-3.2414,-5.6332,0;-.8675,-3.25,0;-.866,-2.25,0;-1.7313,-3.7538,0;0,-1.75,0;-1.7284,-4.7538,0;-1.7373,-1.7487,0;-2.6026,-3.2525,0;-3.2077,-.6026,0;0,2.0104,0;-4.9796,-6.6435,0;-2.61,-2.2474,0;-.0007,-3.7488,0;-1.3001,.2469,0;1.3001,.2469,0;-2.8015,-6.8813,0;-4.1082,-4.6332,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.1018,-7.6383,0;-5.4096,-5.3883,0;.433,-2,0;-1.2947,-5.0025,0;-1.4157,-1.3658,0;-2.0577,-1.3648,0;-3.0955,-3.1683,0;-2.772,-3.7229,0;-2.7377,-.4318,0;-3.6776,-.7734,0;-3.3784,-.1327,0;-3.1021,-2.3359,0;

Duplicates CHEMBL100326_p7;CHEMBL1353341_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100326_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100326_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100326_p7.sdf

Formula	C₁₈H₁₈N₃O
MW	292.36
InChIKey	PFSHGYYOLVTIGM-XWFLWNRPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.78
logP	2.6102
PSA	47.29
MR	91.6297
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	214.94389
PM7_Total_Energy_ev	-3299.2972
PM7_Electronic_Energy_ev	-24214.46381
PM7_Dipole_Debye	6.87529
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-13.213
PM7_LUMO_Energy_ev	-4.45
PM7_COSMO_Area_square_ang	324.69
PM7_COSMO_Volue_cubic_ang	364.04
PM7_Electron_Affinity_ev	4.45
PM7_Ionization_Energy_ev	13.213
PM7_Energy_Gap_ev	8.763
PM7_Global_Hardness_ev	4.3815
PM7_Global_Softness_ev	0.22823234052265207
PM7_Chemical_Potential_ev	-8.8315
PM7_Electronigativity_ev	8.8315
PM7_Back_Donation_Energy_ev	-1.095375
PM7_Electrophilicity_ev	8.900535461599908
OPENEYE_Name	(3~{E},5~{E})-1-methyl-3,5-bis(4-pyridylmethylene)piperidin-1-ium-4-one
SMILES	c1cnccc1C=C2C(=O)C(=Cc3ccncc3)C[NH+](C2)C
Canonical_SMILES	O=C1/C(=C/c2ccncc2)/C[N@H+](C/C/1=Cc1ccncc1)C
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/p+1/fC18H18N3O/h21H/q+1
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/p+1/b16-10+,17-11+
AuxInfo	1/1/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)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHH/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;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-3.2356,-6.6332,0;-4.1075,-5.1332,0;-.8675,1.5027,0;.8675,1.5027,0;-4.1047,-7.1383,0;-4.9766,-5.6383,0;;-3.2414,-5.6332,0;-.8675,-3.25,0;-.866,-2.25,0;-1.7313,-3.7538,0;0,-1.75,0;-1.7284,-4.7538,0;-1.7373,-1.7487,0;-2.6026,-3.2525,0;-3.2077,-.6026,0;0,2.0104,0;-4.9796,-6.6435,0;-2.61,-2.2474,0;-.0007,-3.7488,0;-1.3001,.2469,0;1.3001,.2469,0;-2.8015,-6.8813,0;-4.1082,-4.6332,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.1018,-7.6383,0;-5.4096,-5.3883,0;.433,-2,0;-1.2947,-5.0025,0;-1.4157,-1.3658,0;-2.0577,-1.3648,0;-3.0955,-3.1683,0;-2.772,-3.7229,0;-2.7377,-.4318,0;-3.6776,-.7734,0;-3.3784,-.1327,0;-3.1021,-2.3359,0;
Duplicates	CHEMBL100326_p7;CHEMBL1353341_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100326_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100326_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100326_p7.sdf