CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195581_p7 (2538317)

Formula C₁₉H₁₉N₄O₃

MW 351.38

InChIKey WHHBPRCBDKOCSK-YGOACQQONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.43

logP 0.3863

PSA 75.07

MR 106.199

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 118.26573

PM7_Total_Energy_ev -4213.49755

PM7_Electronic_Energy_ev -32168.65393

PM7_Dipole_Debye 27.32164

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.888

PM7_LUMO_Energy_ev -4.86

PM7_COSMO_Area_square_ang 361.45

PM7_COSMO_Volue_cubic_ang 406.66

PM7_Electron_Affinity_ev 4.86

PM7_Ionization_Energy_ev 11.888

PM7_Energy_Gap_ev 7.028

PM7_Global_Hardness_ev 3.514

PM7_Global_Softness_ev 0.28457598178713717

PM7_Chemical_Potential_ev -8.374

PM7_Electronigativity_ev 8.374

PM7_Back_Donation_Energy_ev -0.8785

PM7_Electrophilicity_ev 9.977785429709732

OPENEYE_Name 2-[2-oxo-2-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethyl]isoindoline-1,3-dione

SMILES c1ccc2c(c1)C(=O)N(C2=O)CC(=O)N3CCN(CC3)c4cc[nH+]cc4

Canonical_SMILES O=C(N1CCN(CC1)c1cc[nH+]cc1)CN1C(=O)c2c(C1=O)cccc2

InChI 1/C19H18N4O3/c24-17(13-23-18(25)15-3-1-2-4-16(15)19(23)26)22-11-9-21(10-12-22)14-5-7-20-8-6-14/h1-8H,9-13H2/p+1/fC19H19N4O3/h20H/q+1

InChI_3D 1S/C19H18N4O3/c24-17(13-23-18(25)15-3-1-2-4-16(15)19(23)26)22-11-9-21(10-12-22)14-5-7-20-8-6-14/h1-8H,9-13H2/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,15,16,17,18,19,11,9,10,14,12,13,20,21,23,22,26,24,25/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(18,19)(25,26)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCN+NNNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s9;s10;;;;s15;s16;s14;s7d8;s11s15s16;s12s13s19;s14s17s18;d12;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;6.7881,3.8341,0;8.2907,2.9667,0;7.2907,4.7047,0;8.7933,3.8373,0;1.736,0,0;1.736,-1.0071,0;7.2907,2.9696,0;2.6938,.311,0;2.6938,-1.3184,0;5.2858,-.5035,0;7.2932,1.2389,0;5.7908,2.1062,0;6.7907,.3684,0;5.2883,1.2357,0;4.2858,-.5035,0;8.2958,4.7107,0;6.7907,2.1035,0;3.2858,-.5036,0;5.7857,.3626,0;3.0029,1.262,0;3.0028,-2.2695,0;5.7859,-1.3695,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;6.2881,3.8334,0;8.5401,2.5334,0;7.0394,5.137,0;9.2933,3.8358,0;7.6756,1.561,0;7.6765,.9179,0;5.3211,2.2776,0;5.8785,2.5985,0;7.2609,.1984,0;6.7058,-.1243,0;4.904,.9158,0;4.9058,1.5579,0;4.2858,-1.0035,0;4.2858,-.0035,0;8.5458,5.1437,0;

Duplicates CHEMBL5195581_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195581_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195581_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195581_p7.sdf

Formula	C₁₉H₁₉N₄O₃
MW	351.38
InChIKey	WHHBPRCBDKOCSK-YGOACQQONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.43
logP	0.3863
PSA	75.07
MR	106.199
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	118.26573
PM7_Total_Energy_ev	-4213.49755
PM7_Electronic_Energy_ev	-32168.65393
PM7_Dipole_Debye	27.32164
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.888
PM7_LUMO_Energy_ev	-4.86
PM7_COSMO_Area_square_ang	361.45
PM7_COSMO_Volue_cubic_ang	406.66
PM7_Electron_Affinity_ev	4.86
PM7_Ionization_Energy_ev	11.888
PM7_Energy_Gap_ev	7.028
PM7_Global_Hardness_ev	3.514
PM7_Global_Softness_ev	0.28457598178713717
PM7_Chemical_Potential_ev	-8.374
PM7_Electronigativity_ev	8.374
PM7_Back_Donation_Energy_ev	-0.8785
PM7_Electrophilicity_ev	9.977785429709732
OPENEYE_Name	2-[2-oxo-2-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethyl]isoindoline-1,3-dione
SMILES	c1ccc2c(c1)C(=O)N(C2=O)CC(=O)N3CCN(CC3)c4cc[nH+]cc4
Canonical_SMILES	O=C(N1CCN(CC1)c1cc[nH+]cc1)CN1C(=O)c2c(C1=O)cccc2
InChI	1/C19H18N4O3/c24-17(13-23-18(25)15-3-1-2-4-16(15)19(23)26)22-11-9-21(10-12-22)14-5-7-20-8-6-14/h1-8H,9-13H2/p+1/fC19H19N4O3/h20H/q+1
InChI_3D	1S/C19H18N4O3/c24-17(13-23-18(25)15-3-1-2-4-16(15)19(23)26)22-11-9-21(10-12-22)14-5-7-20-8-6-14/h1-8H,9-13H2/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,15,16,17,18,19,11,9,10,14,12,13,20,21,23,22,26,24,25/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(18,19)(25,26)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCN+NNNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s9;s10;;;;s15;s16;s14;s7d8;s11s15s16;s12s13s19;s14s17s18;d12;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;6.7881,3.8341,0;8.2907,2.9667,0;7.2907,4.7047,0;8.7933,3.8373,0;1.736,0,0;1.736,-1.0071,0;7.2907,2.9696,0;2.6938,.311,0;2.6938,-1.3184,0;5.2858,-.5035,0;7.2932,1.2389,0;5.7908,2.1062,0;6.7907,.3684,0;5.2883,1.2357,0;4.2858,-.5035,0;8.2958,4.7107,0;6.7907,2.1035,0;3.2858,-.5036,0;5.7857,.3626,0;3.0029,1.262,0;3.0028,-2.2695,0;5.7859,-1.3695,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;6.2881,3.8334,0;8.5401,2.5334,0;7.0394,5.137,0;9.2933,3.8358,0;7.6756,1.561,0;7.6765,.9179,0;5.3211,2.2776,0;5.8785,2.5985,0;7.2609,.1984,0;6.7058,-.1243,0;4.904,.9158,0;4.9058,1.5579,0;4.2858,-1.0035,0;4.2858,-.0035,0;8.5458,5.1437,0;
Duplicates	CHEMBL5195581_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195581_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195581_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195581_p7.sdf