CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106739_p0_t1 (7144)

Formula C₂₄H₂₉N₄O₆

MW 469.52

InChIKey WLLAZGPHIJSNGO-OJWBUZGFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 3.93

logP 3.0363

PSA 125.97

MR 132.522

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.06984

PM7_Total_Energy_ev -5846.72437

PM7_Electronic_Energy_ev -57586.72916

PM7_Dipole_Debye 15.2079

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.462

PM7_LUMO_Energy_ev -4.155

PM7_COSMO_Area_square_ang 405.43

PM7_COSMO_Volue_cubic_ang 576.05

PM7_Electron_Affinity_ev 4.155

PM7_Ionization_Energy_ev 12.462

PM7_Energy_Gap_ev 8.307

PM7_Global_Hardness_ev 4.1535

PM7_Global_Softness_ev 0.24076080414108583

PM7_Chemical_Potential_ev -8.3085

PM7_Electronigativity_ev 8.3085

PM7_Back_Donation_Energy_ev -1.038375

PM7_Electrophilicity_ev 8.310000270855905

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

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

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

InChI 1/C24H28N4O6/c1-3-26(16-17-8-7-9-19(14-17)34-24(31)25-2)12-5-4-6-13-27-22(29)20-11-10-18(28(32)33)15-21(20)23(27)30/h7-11,14-15H,3-6,12-13,16H2,1-2H3,(H,25,31)/p+1/fC24H29N4O6/h25-26H/q+1

InChI_3D 1S/C24H28N4O6/c1-3-26(16-17-8-7-9-19(14-17)34-24(31)25-2)12-5-4-6-13-27-22(29)20-11-10-18(28(32)33)15-21(20)23(27)30/h7-11,14-15H,3-6,12-13,16H2,1-2H3,(H,25,31)/p+1

AuxInfo 1/1/N:16,17,23,19,21,20,1,3,5,4,2,24,22,7,6,18,10,11,12,8,9,13,14,15,26,28,25,27,29,30,31,32,33,34/E:(32,33)/F:m/E:m/CRV:28.5/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;s2;s6d8;s3d7;s4d6;d5s7;s8;s9;;;;s10;;s19;s19;s20;s16;s21;s13s14s22;s15s17;s11;s18s23s24;d13;d14;d15;d27;d27;s12s15;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s28;/rC:3.4166,-9.0049,0;.868,.5079,0;3.4209,-8.0049,0;;4.2864,-9.5087,0;.868,-1.5037,0;5.156,-8.0074,0;1.736,0,0;1.736,-1.0071,0;4.2862,-7.5035,0;0,-1.0058,0;5.1606,-9.0125,0;2.6938,.311,0;2.6938,-1.3184,0;6.0245,-10.5137,0;6.2861,-5.5034,0;6.8884,-12.0149,0;4.2861,-6.5035,0;4.2859,-2.5035,0;4.2859,-1.5035,0;4.286,-3.5035,0;4.2858,-.5035,0;5.2861,-5.5035,0;4.286,-4.5035,0;3.2858,-.5036,0;6.8898,-11.0149,0;-.8653,-1.507,0;4.2861,-5.5035,0;3.0029,1.262,0;3.0028,-2.2695,0;5.1578,-11.0125,0;-.8639,-2.507,0;-1.732,-1.0082,0;6.0259,-9.5137,0;2.9829,-9.2537,0;.868,1.0079,0;2.9882,-7.7543,0;-.4337,.2487,0;4.2843,-10.0087,0;.8677,-2.0037,0;5.5887,-7.7567,0;6.2861,-5.0034,0;6.2861,-6.0034,0;6.7861,-5.5034,0;6.3884,-12.0142,0;7.3884,-12.0156,0;6.8877,-12.5149,0;3.7861,-6.5036,0;4.7861,-6.5035,0;4.7859,-2.5035,0;3.7859,-2.5036,0;3.7859,-1.5036,0;4.7859,-1.5035,0;4.786,-3.5035,0;3.786,-3.5036,0;4.2858,-.0035,0;4.7858,-.5035,0;5.2861,-6.0035,0;5.2861,-5.0035,0;4.786,-4.5035,0;3.786,-4.5036,0;7.3232,-10.7655,0;3.7861,-5.5036,0;

Duplicates CHEMBL106739_p0_t1;CHEMBL106739_p7_t0;CHEMBL106739_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106739_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106739_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106739_p0_t1.sdf

Formula	C₂₄H₂₉N₄O₆
MW	469.52
InChIKey	WLLAZGPHIJSNGO-OJWBUZGFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	3.93
logP	3.0363
PSA	125.97
MR	132.522
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.06984
PM7_Total_Energy_ev	-5846.72437
PM7_Electronic_Energy_ev	-57586.72916
PM7_Dipole_Debye	15.2079
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.462
PM7_LUMO_Energy_ev	-4.155
PM7_COSMO_Area_square_ang	405.43
PM7_COSMO_Volue_cubic_ang	576.05
PM7_Electron_Affinity_ev	4.155
PM7_Ionization_Energy_ev	12.462
PM7_Energy_Gap_ev	8.307
PM7_Global_Hardness_ev	4.1535
PM7_Global_Softness_ev	0.24076080414108583
PM7_Chemical_Potential_ev	-8.3085
PM7_Electronigativity_ev	8.3085
PM7_Back_Donation_Energy_ev	-1.038375
PM7_Electrophilicity_ev	8.310000270855905
OPENEYE_Name	(~{R})-ethyl-[[3-(methylcarbamoyloxy)phenyl]methyl]-[5-(5-nitro-1,3-dioxo-isoindolin-2-yl)pentyl]ammonium
SMILES	c1cc(cc(c1)OC(=O)NC)C[NH+](CC)CCCCCN2C(=O)c3ccc(cc3C2=O)N(=O)=O
Canonical_SMILES	CC[N@@H+](Cc1cccc(c1)OC(=O)NC)CCCCCN1C(=O)c2c(C1=O)cc(cc2)N(=O)=O
InChI	1/C24H28N4O6/c1-3-26(16-17-8-7-9-19(14-17)34-24(31)25-2)12-5-4-6-13-27-22(29)20-11-10-18(28(32)33)15-21(20)23(27)30/h7-11,14-15H,3-6,12-13,16H2,1-2H3,(H,25,31)/p+1/fC24H29N4O6/h25-26H/q+1
InChI_3D	1S/C24H28N4O6/c1-3-26(16-17-8-7-9-19(14-17)34-24(31)25-2)12-5-4-6-13-27-22(29)20-11-10-18(28(32)33)15-21(20)23(27)30/h7-11,14-15H,3-6,12-13,16H2,1-2H3,(H,25,31)/p+1
AuxInfo	1/1/N:16,17,23,19,21,20,1,3,5,4,2,24,22,7,6,18,10,11,12,8,9,13,14,15,26,28,25,27,29,30,31,32,33,34/E:(32,33)/F:m/E:m/CRV:28.5/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;s2;s6d8;s3d7;s4d6;d5s7;s8;s9;;;;s10;;s19;s19;s20;s16;s21;s13s14s22;s15s17;s11;s18s23s24;d13;d14;d15;d27;d27;s12s15;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s28;/rC:3.4166,-9.0049,0;.868,.5079,0;3.4209,-8.0049,0;;4.2864,-9.5087,0;.868,-1.5037,0;5.156,-8.0074,0;1.736,0,0;1.736,-1.0071,0;4.2862,-7.5035,0;0,-1.0058,0;5.1606,-9.0125,0;2.6938,.311,0;2.6938,-1.3184,0;6.0245,-10.5137,0;6.2861,-5.5034,0;6.8884,-12.0149,0;4.2861,-6.5035,0;4.2859,-2.5035,0;4.2859,-1.5035,0;4.286,-3.5035,0;4.2858,-.5035,0;5.2861,-5.5035,0;4.286,-4.5035,0;3.2858,-.5036,0;6.8898,-11.0149,0;-.8653,-1.507,0;4.2861,-5.5035,0;3.0029,1.262,0;3.0028,-2.2695,0;5.1578,-11.0125,0;-.8639,-2.507,0;-1.732,-1.0082,0;6.0259,-9.5137,0;2.9829,-9.2537,0;.868,1.0079,0;2.9882,-7.7543,0;-.4337,.2487,0;4.2843,-10.0087,0;.8677,-2.0037,0;5.5887,-7.7567,0;6.2861,-5.0034,0;6.2861,-6.0034,0;6.7861,-5.5034,0;6.3884,-12.0142,0;7.3884,-12.0156,0;6.8877,-12.5149,0;3.7861,-6.5036,0;4.7861,-6.5035,0;4.7859,-2.5035,0;3.7859,-2.5036,0;3.7859,-1.5036,0;4.7859,-1.5035,0;4.786,-3.5035,0;3.786,-3.5036,0;4.2858,-.0035,0;4.7858,-.5035,0;5.2861,-6.0035,0;5.2861,-5.0035,0;4.786,-4.5035,0;3.786,-4.5036,0;7.3232,-10.7655,0;3.7861,-5.5036,0;
Duplicates	CHEMBL106739_p0_t1;CHEMBL106739_p7_t0;CHEMBL106739_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106739_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106739_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106739_p0_t1.sdf