CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106678_p0_t0 (7070)

Formula C₂₀H₂₁N₃O₄

MW 367.4

InChIKey NSBSWSACUXFVFK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.88

logP 3.4555

PSA 90.28

MR 105.381

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.17628

PM7_Total_Energy_ev -4476.00544

PM7_Electronic_Energy_ev -38154.25216

PM7_Dipole_Debye 4.9332

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.924

PM7_LUMO_Energy_ev -2.159

PM7_COSMO_Area_square_ang 333.2

PM7_COSMO_Volue_cubic_ang 440.58

PM7_Electron_Affinity_ev 2.159

PM7_Ionization_Energy_ev 8.924

PM7_Energy_Gap_ev 6.765

PM7_Global_Hardness_ev 3.3825

PM7_Global_Softness_ev 0.29563932002956395

PM7_Chemical_Potential_ev -5.5415

PM7_Electronigativity_ev 5.5415

PM7_Back_Donation_Energy_ev -0.845625

PM7_Electrophilicity_ev 4.539278972653363

OPENEYE_Name 2-[4-[benzyl(methyl)amino]butyl]-5-nitro-isoindoline-1,3-dione

SMILES c1ccc(cc1)CN(C)CCCCN2C(=O)c3ccc(cc3C2=O)[N+](=O)[O-]

Canonical_SMILES CN(Cc1ccccc1)CCCCN1C(=O)c2c(C1=O)cc(cc2)[N](=O)O

InChI 1/C20H21N3O4/c1-21(14-15-7-3-2-4-8-15)11-5-6-12-22-19(24)17-10-9-16(23(26)27)13-18(17)20(22)25/h2-4,7-10,13H,5-6,11-12,14H2,1H3

InChI_3D 1S/C20H22N3O4/c1-21(14-15-7-3-2-4-8-15)11-5-6-12-22-19(24)17-10-9-16(23(26)27)13-18(17)20(22)25/h2-4,7-10,13H,5-6,11-12,14H2,1H3,(H,26,27)

AuxInfo 1/0/N:15,1,2,3,18,17,5,6,7,4,20,19,8,16,11,12,9,10,13,14,22,21,23,25,26,24,27/E:(3,4)(7,8)(26,27)/CRV:23.5/rA:48cCCCCCCCCCCCCCCCCCCCCNNN+O-OOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;s8d9;d5s6;s7d8;s9;s10;;s11;;s17;s17;s18;s13s14s19;s15s16s20;s12;s23;d13;d14;d23;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:10.2908,2.9699,0;9.2908,2.9728,0;10.7934,2.1053,0;.868,.5079,0;8.7882,2.1022,0;10.2908,1.2348,0;;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;9.2857,1.2288,0;0,-1.0058,0;2.6938,.311,0;2.6938,-1.3184,0;8.7859,-1.3693,0;8.7857,.3627,0;5.2858,-.5035,0;6.2858,-.5034,0;4.2858,-.5035,0;7.2858,-.5034,0;3.2858,-.5036,0;8.2858,-.5033,0;-.8653,-1.507,0;-.8639,-2.507,0;3.0029,1.262,0;3.0028,-2.2695,0;-1.732,-1.0082,0;10.5408,3.4029,0;9.0414,3.4061,0;11.2934,2.1061,0;.868,1.0079,0;8.2882,2.1036,0;10.5421,.8025,0;-.4337,.2487,0;.8677,-2.0037,0;8.3529,-1.6193,0;9.2188,-1.1193,0;9.0359,-1.8023,0;8.3527,.6127,0;9.2188,.1128,0;5.2858,-.0035,0;5.2858,-1.0035,0;6.2858,-1.0034,0;6.2858,-.0034,0;4.2858,-.0035,0;4.2858,-1.0035,0;7.2858,-1.0034,0;7.2858,-.0034,0;

Duplicates CHEMBL106678_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106678_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106678_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106678_p0_t0.sdf

Formula	C₂₀H₂₁N₃O₄
MW	367.4
InChIKey	NSBSWSACUXFVFK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.88
logP	3.4555
PSA	90.28
MR	105.381
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.17628
PM7_Total_Energy_ev	-4476.00544
PM7_Electronic_Energy_ev	-38154.25216
PM7_Dipole_Debye	4.9332
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.924
PM7_LUMO_Energy_ev	-2.159
PM7_COSMO_Area_square_ang	333.2
PM7_COSMO_Volue_cubic_ang	440.58
PM7_Electron_Affinity_ev	2.159
PM7_Ionization_Energy_ev	8.924
PM7_Energy_Gap_ev	6.765
PM7_Global_Hardness_ev	3.3825
PM7_Global_Softness_ev	0.29563932002956395
PM7_Chemical_Potential_ev	-5.5415
PM7_Electronigativity_ev	5.5415
PM7_Back_Donation_Energy_ev	-0.845625
PM7_Electrophilicity_ev	4.539278972653363
OPENEYE_Name	2-[4-[benzyl(methyl)amino]butyl]-5-nitro-isoindoline-1,3-dione
SMILES	c1ccc(cc1)CN(C)CCCCN2C(=O)c3ccc(cc3C2=O)[N+](=O)[O-]
Canonical_SMILES	CN(Cc1ccccc1)CCCCN1C(=O)c2c(C1=O)cc(cc2)[N](=O)O
InChI	1/C20H21N3O4/c1-21(14-15-7-3-2-4-8-15)11-5-6-12-22-19(24)17-10-9-16(23(26)27)13-18(17)20(22)25/h2-4,7-10,13H,5-6,11-12,14H2,1H3
InChI_3D	1S/C20H22N3O4/c1-21(14-15-7-3-2-4-8-15)11-5-6-12-22-19(24)17-10-9-16(23(26)27)13-18(17)20(22)25/h2-4,7-10,13H,5-6,11-12,14H2,1H3,(H,26,27)
AuxInfo	1/0/N:15,1,2,3,18,17,5,6,7,4,20,19,8,16,11,12,9,10,13,14,22,21,23,25,26,24,27/E:(3,4)(7,8)(26,27)/CRV:23.5/rA:48cCCCCCCCCCCCCCCCCCCCCNNN+O-OOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;s8d9;d5s6;s7d8;s9;s10;;s11;;s17;s17;s18;s13s14s19;s15s16s20;s12;s23;d13;d14;d23;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:10.2908,2.9699,0;9.2908,2.9728,0;10.7934,2.1053,0;.868,.5079,0;8.7882,2.1022,0;10.2908,1.2348,0;;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;9.2857,1.2288,0;0,-1.0058,0;2.6938,.311,0;2.6938,-1.3184,0;8.7859,-1.3693,0;8.7857,.3627,0;5.2858,-.5035,0;6.2858,-.5034,0;4.2858,-.5035,0;7.2858,-.5034,0;3.2858,-.5036,0;8.2858,-.5033,0;-.8653,-1.507,0;-.8639,-2.507,0;3.0029,1.262,0;3.0028,-2.2695,0;-1.732,-1.0082,0;10.5408,3.4029,0;9.0414,3.4061,0;11.2934,2.1061,0;.868,1.0079,0;8.2882,2.1036,0;10.5421,.8025,0;-.4337,.2487,0;.8677,-2.0037,0;8.3529,-1.6193,0;9.2188,-1.1193,0;9.0359,-1.8023,0;8.3527,.6127,0;9.2188,.1128,0;5.2858,-.0035,0;5.2858,-1.0035,0;6.2858,-1.0034,0;6.2858,-.0034,0;4.2858,-.0035,0;4.2858,-1.0035,0;7.2858,-1.0034,0;7.2858,-.0034,0;
Duplicates	CHEMBL106678_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106678_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106678_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106678_p0_t0.sdf