CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106739_p0_t0 (7143)

Formula C₂₄H₂₈N₄O₆

MW 468.51

InChIKey WLLAZGPHIJSNGO-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

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 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.31

logP 4.3448

PSA 128.61

MR 129.684

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.3463

PM7_Total_Energy_ev -5839.02799

PM7_Electronic_Energy_ev -54972.57536

PM7_Dipole_Debye 6.62696

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.842

PM7_LUMO_Energy_ev -2.353

PM7_COSMO_Area_square_ang 437.21

PM7_COSMO_Volue_cubic_ang 567.89

PM7_Electron_Affinity_ev 2.353

PM7_Ionization_Energy_ev 8.842

PM7_Energy_Gap_ev 6.489

PM7_Global_Hardness_ev 3.2445

PM7_Global_Softness_ev 0.30821390044691016

PM7_Chemical_Potential_ev -5.5975

PM7_Electronigativity_ev 5.5975

PM7_Back_Donation_Energy_ev -0.811125

PM7_Electrophilicity_ev 4.828479927569734

OPENEYE_Name [3-[[ethyl-[5-(5-nitro-1,3-dioxo-isoindolin-2-yl)pentyl]amino]methyl]phenyl] ~{N}-methylcarbamate

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

Canonical_SMILES CCN(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)/f/h25H

InChI_3D 1S/C24H29N4O6/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)(H,32,33)

AuxInfo 1/1/N:16,17,23,19,21,20,1,3,5,4,2,24,22,7,6,18,10,11,12,8,9,13,14,15,26,27,25,28,30,31,32,29,33,34/E:(32,33)/F:m/E:m/CRV:28.5/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;s2;s6d8;s3d7;s4d6;d5s7;s8;s9;;;;s10;;s19;s19;s20;s16;s21;s13s14s22;s15s17;s18s23s24;s11;s28;d13;d14;d15;d28;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;/rC:10.2831,2.9639,0;.868,.5079,0;9.7869,2.0956,0;;11.2883,2.9654,0;.868,-1.5037,0;11.2909,1.2304,0;1.736,0,0;1.736,-1.0071,0;10.2857,1.2289,0;0,-1.0058,0;11.7973,2.0986,0;2.6938,.311,0;2.6938,-1.3184,0;13.2986,1.2349,0;10.2859,-2.2352,0;14.7999,.3711,0;9.7857,.3628,0;6.2858,-.5034,0;5.2858,-.5035,0;7.2858,-.5034,0;4.2858,-.5035,0;9.7859,-1.3692,0;8.2858,-.5033,0;3.2858,-.5036,0;14.2986,1.2364,0;9.2858,-.5033,0;-.8653,-1.507,0;-.8639,-2.507,0;3.0029,1.262,0;3.0028,-2.2695,0;12.7999,.3681,0;-1.732,-1.0082,0;12.7973,2.1001,0;10.0318,3.3961,0;.868,1.0079,0;9.2869,2.0949,0;-.4337,.2487,0;11.5363,3.3995,0;.8677,-2.0037,0;11.5403,.797,0;9.8529,-2.4853,0;10.7189,-1.9852,0;10.5359,-2.6682,0;14.3673,.1205,0;15.2325,.6218,0;15.0506,-.0615,0;10.2188,.1128,0;9.3527,.6128,0;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;10.2188,-1.1192,0;9.3529,-1.6193,0;8.2858,-.0033,0;8.2858,-1.0033,0;14.5479,1.6698,0;

Duplicates CHEMBL106739_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106739_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106739_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106739_p0_t0.sdf

Formula	C₂₄H₂₈N₄O₆
MW	468.51
InChIKey	WLLAZGPHIJSNGO-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
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	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.31
logP	4.3448
PSA	128.61
MR	129.684
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.3463
PM7_Total_Energy_ev	-5839.02799
PM7_Electronic_Energy_ev	-54972.57536
PM7_Dipole_Debye	6.62696
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.842
PM7_LUMO_Energy_ev	-2.353
PM7_COSMO_Area_square_ang	437.21
PM7_COSMO_Volue_cubic_ang	567.89
PM7_Electron_Affinity_ev	2.353
PM7_Ionization_Energy_ev	8.842
PM7_Energy_Gap_ev	6.489
PM7_Global_Hardness_ev	3.2445
PM7_Global_Softness_ev	0.30821390044691016
PM7_Chemical_Potential_ev	-5.5975
PM7_Electronigativity_ev	5.5975
PM7_Back_Donation_Energy_ev	-0.811125
PM7_Electrophilicity_ev	4.828479927569734
OPENEYE_Name	[3-[[ethyl-[5-(5-nitro-1,3-dioxo-isoindolin-2-yl)pentyl]amino]methyl]phenyl] ~{N}-methylcarbamate
SMILES	c1cc(cc(c1)OC(=O)NC)CN(CC)CCCCCN2C(=O)c3ccc(cc3C2=O)[N+](=O)[O-]
Canonical_SMILES	CCN(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)/f/h25H
InChI_3D	1S/C24H29N4O6/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)(H,32,33)
AuxInfo	1/1/N:16,17,23,19,21,20,1,3,5,4,2,24,22,7,6,18,10,11,12,8,9,13,14,15,26,27,25,28,30,31,32,29,33,34/E:(32,33)/F:m/E:m/CRV:28.5/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;s2;s6d8;s3d7;s4d6;d5s7;s8;s9;;;;s10;;s19;s19;s20;s16;s21;s13s14s22;s15s17;s18s23s24;s11;s28;d13;d14;d15;d28;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;/rC:10.2831,2.9639,0;.868,.5079,0;9.7869,2.0956,0;;11.2883,2.9654,0;.868,-1.5037,0;11.2909,1.2304,0;1.736,0,0;1.736,-1.0071,0;10.2857,1.2289,0;0,-1.0058,0;11.7973,2.0986,0;2.6938,.311,0;2.6938,-1.3184,0;13.2986,1.2349,0;10.2859,-2.2352,0;14.7999,.3711,0;9.7857,.3628,0;6.2858,-.5034,0;5.2858,-.5035,0;7.2858,-.5034,0;4.2858,-.5035,0;9.7859,-1.3692,0;8.2858,-.5033,0;3.2858,-.5036,0;14.2986,1.2364,0;9.2858,-.5033,0;-.8653,-1.507,0;-.8639,-2.507,0;3.0029,1.262,0;3.0028,-2.2695,0;12.7999,.3681,0;-1.732,-1.0082,0;12.7973,2.1001,0;10.0318,3.3961,0;.868,1.0079,0;9.2869,2.0949,0;-.4337,.2487,0;11.5363,3.3995,0;.8677,-2.0037,0;11.5403,.797,0;9.8529,-2.4853,0;10.7189,-1.9852,0;10.5359,-2.6682,0;14.3673,.1205,0;15.2325,.6218,0;15.0506,-.0615,0;10.2188,.1128,0;9.3527,.6128,0;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;10.2188,-1.1192,0;9.3529,-1.6193,0;8.2858,-.0033,0;8.2858,-1.0033,0;14.5479,1.6698,0;
Duplicates	CHEMBL106739_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106739_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106739_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106739_p0_t0.sdf