CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110281_p0_t0 (11114)

Formula C₂₃H₂₇N₃O₄

MW 409.48

InChIKey AHKHRKAACFDJEC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 10

Unbranched_Chain 5

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 2.85

logP 4.2782

PSA 90.28

MR 119.802

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.98876

PM7_Total_Energy_ev -4926.01573

PM7_Electronic_Energy_ev -39132.05384

PM7_Dipole_Debye 2.41015

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.724

PM7_LUMO_Energy_ev -2.359

PM7_COSMO_Area_square_ang 453.86

PM7_COSMO_Volue_cubic_ang 506.09

PM7_Electron_Affinity_ev 2.359

PM7_Ionization_Energy_ev 8.724

PM7_Energy_Gap_ev 6.365

PM7_Global_Hardness_ev 3.1825

PM7_Global_Softness_ev 0.31421838177533384

PM7_Chemical_Potential_ev -5.5415

PM7_Electronigativity_ev 5.5415

PM7_Back_Donation_Energy_ev -0.795625

PM7_Electrophilicity_ev 4.8245439512961505

OPENEYE_Name 2-[5-[ethyl(2-phenylethyl)amino]pentyl]-5-nitro-isoindoline-1,3-dione

SMILES c1ccc(cc1)CCN(CC)CCCCCN2C(=O)c3ccc(cc3C2=O)[N+](=O)[O-]

Canonical_SMILES CCN(CCc1ccccc1)CCCCCN1C(=O)c2c(C1=O)cc(cc2)[N](=O)O

InChI 1/C23H27N3O4/c1-2-24(16-13-18-9-5-3-6-10-18)14-7-4-8-15-25-22(27)20-12-11-19(26(29)30)17-21(20)23(25)28/h3,5-6,9-12,17H,2,4,7-8,13-16H2,1H3

InChI_3D 1S/C23H28N3O4/c1-2-24(16-13-18-9-5-3-6-10-18)14-7-4-8-15-25-22(27)20-12-11-19(26(29)30)17-21(20)23(25)28/h3,5-6,9-12,17H,2,4,7-8,13-16H2,1H3,(H,29,30)

AuxInfo 1/0/N:15,21,1,17,2,3,19,18,5,6,7,4,16,23,20,22,8,11,12,9,10,13,14,25,24,26,28,29,27,30/E:(5,6)(9,10)(29,30)/CRV:26.5/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;s8d9;d5s6;s7d8;s9;s10;;s11;;s17;s17;s18;s15;s16;s19;s13s14s20;s21s22s23;s12;s26;d13;d14;d26;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:11.7907,3.836,0;10.7907,3.8389,0;12.2933,2.9715,0;.868,.5079,0;10.2882,2.9683,0;11.7908,2.1009,0;;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;10.7856,2.0949,0;0,-1.0058,0;2.6938,.311,0;2.6938,-1.3184,0;10.2859,-2.2352,0;10.2857,1.2289,0;6.2858,-.5034,0;5.2858,-.5035,0;7.2858,-.5034,0;4.2858,-.5035,0;9.7859,-1.3692,0;9.7857,.3628,0;8.2858,-.5033,0;3.2858,-.5036,0;9.2858,-.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;12.0407,4.2691,0;10.5413,4.2722,0;12.7933,2.9722,0;.868,1.0079,0;9.7882,2.9698,0;12.0421,1.6686,0;-.4337,.2487,0;.8677,-2.0037,0;9.8529,-2.4853,0;10.7189,-1.9852,0;10.5359,-2.6682,0;9.8527,1.4788,0;10.7187,.9789,0;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;9.3527,.6128,0;10.2188,.1128,0;8.2858,-1.0033,0;8.2858,-.0033,0;

Duplicates CHEMBL110281_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110281_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110281_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110281_p0_t0.sdf

Formula	C₂₃H₂₇N₃O₄
MW	409.48
InChIKey	AHKHRKAACFDJEC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	10
Unbranched_Chain	5
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	2.85
logP	4.2782
PSA	90.28
MR	119.802
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.98876
PM7_Total_Energy_ev	-4926.01573
PM7_Electronic_Energy_ev	-39132.05384
PM7_Dipole_Debye	2.41015
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.724
PM7_LUMO_Energy_ev	-2.359
PM7_COSMO_Area_square_ang	453.86
PM7_COSMO_Volue_cubic_ang	506.09
PM7_Electron_Affinity_ev	2.359
PM7_Ionization_Energy_ev	8.724
PM7_Energy_Gap_ev	6.365
PM7_Global_Hardness_ev	3.1825
PM7_Global_Softness_ev	0.31421838177533384
PM7_Chemical_Potential_ev	-5.5415
PM7_Electronigativity_ev	5.5415
PM7_Back_Donation_Energy_ev	-0.795625
PM7_Electrophilicity_ev	4.8245439512961505
OPENEYE_Name	2-[5-[ethyl(2-phenylethyl)amino]pentyl]-5-nitro-isoindoline-1,3-dione
SMILES	c1ccc(cc1)CCN(CC)CCCCCN2C(=O)c3ccc(cc3C2=O)[N+](=O)[O-]
Canonical_SMILES	CCN(CCc1ccccc1)CCCCCN1C(=O)c2c(C1=O)cc(cc2)[N](=O)O
InChI	1/C23H27N3O4/c1-2-24(16-13-18-9-5-3-6-10-18)14-7-4-8-15-25-22(27)20-12-11-19(26(29)30)17-21(20)23(25)28/h3,5-6,9-12,17H,2,4,7-8,13-16H2,1H3
InChI_3D	1S/C23H28N3O4/c1-2-24(16-13-18-9-5-3-6-10-18)14-7-4-8-15-25-22(27)20-12-11-19(26(29)30)17-21(20)23(25)28/h3,5-6,9-12,17H,2,4,7-8,13-16H2,1H3,(H,29,30)
AuxInfo	1/0/N:15,21,1,17,2,3,19,18,5,6,7,4,16,23,20,22,8,11,12,9,10,13,14,25,24,26,28,29,27,30/E:(5,6)(9,10)(29,30)/CRV:26.5/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;s8d9;d5s6;s7d8;s9;s10;;s11;;s17;s17;s18;s15;s16;s19;s13s14s20;s21s22s23;s12;s26;d13;d14;d26;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:11.7907,3.836,0;10.7907,3.8389,0;12.2933,2.9715,0;.868,.5079,0;10.2882,2.9683,0;11.7908,2.1009,0;;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;10.7856,2.0949,0;0,-1.0058,0;2.6938,.311,0;2.6938,-1.3184,0;10.2859,-2.2352,0;10.2857,1.2289,0;6.2858,-.5034,0;5.2858,-.5035,0;7.2858,-.5034,0;4.2858,-.5035,0;9.7859,-1.3692,0;9.7857,.3628,0;8.2858,-.5033,0;3.2858,-.5036,0;9.2858,-.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;12.0407,4.2691,0;10.5413,4.2722,0;12.7933,2.9722,0;.868,1.0079,0;9.7882,2.9698,0;12.0421,1.6686,0;-.4337,.2487,0;.8677,-2.0037,0;9.8529,-2.4853,0;10.7189,-1.9852,0;10.5359,-2.6682,0;9.8527,1.4788,0;10.7187,.9789,0;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;9.3527,.6128,0;10.2188,.1128,0;8.2858,-1.0033,0;8.2858,-.0033,0;
Duplicates	CHEMBL110281_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110281_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110281_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110281_p0_t0.sdf