CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108369_p0_t1 (8941)

Formula C₂₃H₂₈N₃O₅

MW 426.49

InChIKey VCBJKAQWKYWNIC-VUPXSMIMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.24

logP 2.9358

PSA 96.87

MR 124.325

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.14279

PM7_Total_Energy_ev -5228.19908

PM7_Electronic_Energy_ev -42319.94759

PM7_Dipole_Debye 23.15468

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.177

PM7_LUMO_Energy_ev -3.977

PM7_COSMO_Area_square_ang 461.12

PM7_COSMO_Volue_cubic_ang 520.54

PM7_Electron_Affinity_ev 3.977

PM7_Ionization_Energy_ev 12.177

PM7_Energy_Gap_ev 8.2

PM7_Global_Hardness_ev 4.1

PM7_Global_Softness_ev 0.24390243902439024

PM7_Chemical_Potential_ev -8.077

PM7_Electronigativity_ev 8.077

PM7_Back_Donation_Energy_ev -1.025

PM7_Electrophilicity_ev 7.955845

OPENEYE_Name (~{S})-ethyl-[(3-methoxyphenyl)methyl]-[5-(5-nitro-1,3-dioxo-isoindolin-2-yl)pentyl]ammonium

SMILES c1cc(cc(c1)OC)C[NH+](CC)CCCCCN2C(=O)c3ccc(cc3C2=O)N(=O)=O

Canonical_SMILES CC[N@H+](Cc1cccc(c1)OC)CCCCCN1C(=O)c2c(C1=O)cc(cc2)N(=O)=O

InChI 1/C23H27N3O5/c1-3-24(16-17-8-7-9-19(14-17)31-2)12-5-4-6-13-25-22(27)20-11-10-18(26(29)30)15-21(20)23(25)28/h7-11,14-15H,3-6,12-13,16H2,1-2H3/p+1/fC23H28N3O5/h24H/q+1

InChI_3D 1S/C23H27N3O5/c1-3-24(16-17-8-7-9-19(14-17)31-2)12-5-4-6-13-25-22(27)20-11-10-18(26(29)30)15-21(20)23(25)28/h7-11,14-15H,3-6,12-13,16H2,1-2H3/p+1

AuxInfo 1/1/N:15,16,22,18,20,19,1,3,5,4,2,23,21,7,6,17,10,11,12,8,9,13,14,26,24,25,27,28,29,30,31/E:(29,30)/F:m/E:m/CRV:26.5/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;s2;s6d8;s3d7;s4d6;d5s7;s8;s9;;;s10;;s18;s18;s19;s15;s20;s13s14s21;s11;s17s22s23;d13;d14;d25;d25;s12s16;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;/rC:10.1553,2.9981,0;.868,.5079,0;10.151,1.9981,0;;9.2854,3.5019,0;.868,-1.5037,0;8.4159,2.0006,0;1.736,0,0;1.736,-1.0071,0;9.2857,1.4967,0;0,-1.0058,0;8.4113,3.0057,0;2.6938,.311,0;2.6938,-1.3184,0;11.2858,-.5031,0;7.5474,4.5069,0;9.2857,.4967,0;6.2858,-.5034,0;5.2858,-.5035,0;7.2858,-.5034,0;4.2858,-.5035,0;10.2858,-.5032,0;8.2858,-.5033,0;3.2858,-.5036,0;-.8653,-1.507,0;9.2858,-.5033,0;3.0029,1.262,0;3.0028,-2.2695,0;-.8639,-2.507,0;-1.732,-1.0082,0;7.546,3.5069,0;10.589,3.2469,0;.868,1.0079,0;10.5836,1.7475,0;-.4337,.2487,0;9.2876,4.0019,0;.8677,-2.0037,0;7.9832,1.7499,0;11.2858,-.0031,0;11.2858,-1.0031,0;11.7858,-.5031,0;8.0474,4.5062,0;7.0474,4.5076,0;7.5481,5.0069,0;9.7857,.4968,0;8.7857,.4967,0;6.2858,-.0034,0;6.2858,-1.0034,0;5.2858,-1.0035,0;5.2858,-.0035,0;7.2858,-.0034,0;7.2858,-1.0034,0;4.2858,-1.0035,0;4.2858,-.0035,0;10.2858,-1.0032,0;10.2858,-.0032,0;8.2858,-.0033,0;8.2858,-1.0033,0;9.2858,-1.0033,0;

Duplicates CHEMBL108369_p0_t1;CHEMBL108369_p7_t0;CHEMBL108369_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108369_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108369_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108369_p0_t1.sdf

Formula	C₂₃H₂₈N₃O₅
MW	426.49
InChIKey	VCBJKAQWKYWNIC-VUPXSMIMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.24
logP	2.9358
PSA	96.87
MR	124.325
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.14279
PM7_Total_Energy_ev	-5228.19908
PM7_Electronic_Energy_ev	-42319.94759
PM7_Dipole_Debye	23.15468
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.177
PM7_LUMO_Energy_ev	-3.977
PM7_COSMO_Area_square_ang	461.12
PM7_COSMO_Volue_cubic_ang	520.54
PM7_Electron_Affinity_ev	3.977
PM7_Ionization_Energy_ev	12.177
PM7_Energy_Gap_ev	8.2
PM7_Global_Hardness_ev	4.1
PM7_Global_Softness_ev	0.24390243902439024
PM7_Chemical_Potential_ev	-8.077
PM7_Electronigativity_ev	8.077
PM7_Back_Donation_Energy_ev	-1.025
PM7_Electrophilicity_ev	7.955845
OPENEYE_Name	(~{S})-ethyl-[(3-methoxyphenyl)methyl]-[5-(5-nitro-1,3-dioxo-isoindolin-2-yl)pentyl]ammonium
SMILES	c1cc(cc(c1)OC)C[NH+](CC)CCCCCN2C(=O)c3ccc(cc3C2=O)N(=O)=O
Canonical_SMILES	CC[N@H+](Cc1cccc(c1)OC)CCCCCN1C(=O)c2c(C1=O)cc(cc2)N(=O)=O
InChI	1/C23H27N3O5/c1-3-24(16-17-8-7-9-19(14-17)31-2)12-5-4-6-13-25-22(27)20-11-10-18(26(29)30)15-21(20)23(25)28/h7-11,14-15H,3-6,12-13,16H2,1-2H3/p+1/fC23H28N3O5/h24H/q+1
InChI_3D	1S/C23H27N3O5/c1-3-24(16-17-8-7-9-19(14-17)31-2)12-5-4-6-13-25-22(27)20-11-10-18(26(29)30)15-21(20)23(25)28/h7-11,14-15H,3-6,12-13,16H2,1-2H3/p+1
AuxInfo	1/1/N:15,16,22,18,20,19,1,3,5,4,2,23,21,7,6,17,10,11,12,8,9,13,14,26,24,25,27,28,29,30,31/E:(29,30)/F:m/E:m/CRV:26.5/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;s2;s6d8;s3d7;s4d6;d5s7;s8;s9;;;s10;;s18;s18;s19;s15;s20;s13s14s21;s11;s17s22s23;d13;d14;d25;d25;s12s16;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;/rC:10.1553,2.9981,0;.868,.5079,0;10.151,1.9981,0;;9.2854,3.5019,0;.868,-1.5037,0;8.4159,2.0006,0;1.736,0,0;1.736,-1.0071,0;9.2857,1.4967,0;0,-1.0058,0;8.4113,3.0057,0;2.6938,.311,0;2.6938,-1.3184,0;11.2858,-.5031,0;7.5474,4.5069,0;9.2857,.4967,0;6.2858,-.5034,0;5.2858,-.5035,0;7.2858,-.5034,0;4.2858,-.5035,0;10.2858,-.5032,0;8.2858,-.5033,0;3.2858,-.5036,0;-.8653,-1.507,0;9.2858,-.5033,0;3.0029,1.262,0;3.0028,-2.2695,0;-.8639,-2.507,0;-1.732,-1.0082,0;7.546,3.5069,0;10.589,3.2469,0;.868,1.0079,0;10.5836,1.7475,0;-.4337,.2487,0;9.2876,4.0019,0;.8677,-2.0037,0;7.9832,1.7499,0;11.2858,-.0031,0;11.2858,-1.0031,0;11.7858,-.5031,0;8.0474,4.5062,0;7.0474,4.5076,0;7.5481,5.0069,0;9.7857,.4968,0;8.7857,.4967,0;6.2858,-.0034,0;6.2858,-1.0034,0;5.2858,-1.0035,0;5.2858,-.0035,0;7.2858,-.0034,0;7.2858,-1.0034,0;4.2858,-1.0035,0;4.2858,-.0035,0;10.2858,-1.0032,0;10.2858,-.0032,0;8.2858,-.0033,0;8.2858,-1.0033,0;9.2858,-1.0033,0;
Duplicates	CHEMBL108369_p0_t1;CHEMBL108369_p7_t0;CHEMBL108369_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108369_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108369_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108369_p0_t1.sdf