CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106678_p0_t1 (7071)

Formula C₂₀H₂₂N₃O₄

MW 368.41

InChIKey NSBSWSACUXFVFK-CZFDEPILNA-O

Entry_Date 2023-09-01

Net_Charge 1

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 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.49

logP 2.147

PSA 87.64

MR 108.219

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 111.72337

PM7_Total_Energy_ev -4483.49585

PM7_Electronic_Energy_ev -37121.01075

PM7_Dipole_Debye 13.07691

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.789

PM7_LUMO_Energy_ev -4.837

PM7_COSMO_Area_square_ang 362.1

PM7_COSMO_Volue_cubic_ang 443.19

PM7_Electron_Affinity_ev 4.837

PM7_Ionization_Energy_ev 12.789

PM7_Energy_Gap_ev 7.952

PM7_Global_Hardness_ev 3.976

PM7_Global_Softness_ev 0.2515090543259557

PM7_Chemical_Potential_ev -8.813

PM7_Electronigativity_ev 8.813

PM7_Back_Donation_Energy_ev -0.994

PM7_Electrophilicity_ev 9.767224471830986

OPENEYE_Name (~{S})-benzyl-methyl-[4-(5-nitro-1,3-dioxo-isoindolin-2-yl)butyl]ammonium

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

Canonical_SMILES C[N@H+](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/p+1/fC20H22N3O4/h21H/q+1

InChI_3D 1S/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/p+1

AuxInfo 1/1/N:15,1,2,3,18,17,5,6,7,4,20,19,8,16,11,12,9,10,13,14,23,21,22,24,25,26,27/E:(3,4)(7,8)(26,27)/F:m/E:m/CRV:23.5/rA:49cCCCCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;s8d9;d5s6;s7d8;s9;s10;;s11;;s17;s17;s18;s13s14s19;s12;s15s16s20;d13;d14;d22;d22;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;/rC:6.2861,-6.5138,0;7.1536,-6.0163,0;5.4186,-6.0164,0;.868,.5079,0;7.1536,-5.0111,0;5.4186,-5.0112,0;;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;6.286,-4.5034,0;0,-1.0058,0;2.6938,.311,0;2.6938,-1.3184,0;5.2859,-2.5035,0;6.286,-3.5034,0;5.2858,-.5035,0;6.2858,-.5034,0;4.2858,-.5035,0;6.2859,-1.5034,0;3.2858,-.5036,0;-.8653,-1.507,0;6.2859,-2.5034,0;3.0029,1.262,0;3.0028,-2.2695,0;-.8639,-2.507,0;-1.732,-1.0082,0;6.2862,-7.0138,0;7.5863,-6.2669,0;4.986,-6.267,0;.868,1.0079,0;7.5873,-4.7623,0;4.9848,-4.7625,0;-.4337,.2487,0;.8677,-2.0037,0;5.2859,-2.0035,0;5.2859,-3.0035,0;4.7859,-2.5035,0;6.786,-3.5034,0;5.786,-3.5035,0;5.2858,-.0035,0;5.2858,-1.0035,0;6.2858,-.0034,0;6.7858,-.5034,0;4.2858,-1.0035,0;4.2858,-.0035,0;5.7859,-1.5035,0;6.7859,-1.5034,0;6.7859,-2.5034,0;

Duplicates CHEMBL106678_p0_t1;CHEMBL106678_p7_t0;CHEMBL106678_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106678_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106678_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106678_p0_t1.sdf

Formula	C₂₀H₂₂N₃O₄
MW	368.41
InChIKey	NSBSWSACUXFVFK-CZFDEPILNA-O
Entry_Date	2023-09-01
Net_Charge	1
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	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.49
logP	2.147
PSA	87.64
MR	108.219
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	111.72337
PM7_Total_Energy_ev	-4483.49585
PM7_Electronic_Energy_ev	-37121.01075
PM7_Dipole_Debye	13.07691
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.789
PM7_LUMO_Energy_ev	-4.837
PM7_COSMO_Area_square_ang	362.1
PM7_COSMO_Volue_cubic_ang	443.19
PM7_Electron_Affinity_ev	4.837
PM7_Ionization_Energy_ev	12.789
PM7_Energy_Gap_ev	7.952
PM7_Global_Hardness_ev	3.976
PM7_Global_Softness_ev	0.2515090543259557
PM7_Chemical_Potential_ev	-8.813
PM7_Electronigativity_ev	8.813
PM7_Back_Donation_Energy_ev	-0.994
PM7_Electrophilicity_ev	9.767224471830986
OPENEYE_Name	(~{S})-benzyl-methyl-[4-(5-nitro-1,3-dioxo-isoindolin-2-yl)butyl]ammonium
SMILES	c1ccc(cc1)C[NH+](C)CCCCN2C(=O)c3ccc(cc3C2=O)N(=O)=O
Canonical_SMILES	C[N@H+](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/p+1/fC20H22N3O4/h21H/q+1
InChI_3D	1S/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/p+1
AuxInfo	1/1/N:15,1,2,3,18,17,5,6,7,4,20,19,8,16,11,12,9,10,13,14,23,21,22,24,25,26,27/E:(3,4)(7,8)(26,27)/F:m/E:m/CRV:23.5/rA:49cCCCCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;s8d9;d5s6;s7d8;s9;s10;;s11;;s17;s17;s18;s13s14s19;s12;s15s16s20;d13;d14;d22;d22;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;/rC:6.2861,-6.5138,0;7.1536,-6.0163,0;5.4186,-6.0164,0;.868,.5079,0;7.1536,-5.0111,0;5.4186,-5.0112,0;;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;6.286,-4.5034,0;0,-1.0058,0;2.6938,.311,0;2.6938,-1.3184,0;5.2859,-2.5035,0;6.286,-3.5034,0;5.2858,-.5035,0;6.2858,-.5034,0;4.2858,-.5035,0;6.2859,-1.5034,0;3.2858,-.5036,0;-.8653,-1.507,0;6.2859,-2.5034,0;3.0029,1.262,0;3.0028,-2.2695,0;-.8639,-2.507,0;-1.732,-1.0082,0;6.2862,-7.0138,0;7.5863,-6.2669,0;4.986,-6.267,0;.868,1.0079,0;7.5873,-4.7623,0;4.9848,-4.7625,0;-.4337,.2487,0;.8677,-2.0037,0;5.2859,-2.0035,0;5.2859,-3.0035,0;4.7859,-2.5035,0;6.786,-3.5034,0;5.786,-3.5035,0;5.2858,-.0035,0;5.2858,-1.0035,0;6.2858,-.0034,0;6.7858,-.5034,0;4.2858,-1.0035,0;4.2858,-.0035,0;5.7859,-1.5035,0;6.7859,-1.5034,0;6.7859,-2.5034,0;
Duplicates	CHEMBL106678_p0_t1;CHEMBL106678_p7_t0;CHEMBL106678_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106678_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106678_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106678_p0_t1.sdf