CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105825_p0_t0 (6068)

Formula C₂₁H₂₃N₃O₄

MW 381.43

InChIKey CBLAONNKBSJWDQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 8

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 2.27

logP 3.8456

PSA 90.28

MR 110.188

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.16427

PM7_Total_Energy_ev -4626.04877

PM7_Electronic_Energy_ev -35417.25001

PM7_Dipole_Debye 3.45914

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.797

PM7_LUMO_Energy_ev -2.381

PM7_COSMO_Area_square_ang 411.66

PM7_COSMO_Volue_cubic_ang 461.92

PM7_Electron_Affinity_ev 2.381

PM7_Ionization_Energy_ev 8.797

PM7_Energy_Gap_ev 6.416

PM7_Global_Hardness_ev 3.208

PM7_Global_Softness_ev 0.3117206982543641

PM7_Chemical_Potential_ev -5.589

PM7_Electronigativity_ev 5.589

PM7_Back_Donation_Energy_ev -0.802

PM7_Electrophilicity_ev 4.868597412718205

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

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

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

InChI 1/C21H23N3O4/c1-2-22(15-16-8-4-3-5-9-16)12-6-7-13-23-20(25)18-11-10-17(24(27)28)14-19(18)21(23)26/h3-5,8-11,14H,2,6-7,12-13,15H2,1H3

InChI_3D 1S/C21H24N3O4/c1-2-22(15-16-8-4-3-5-9-16)12-6-7-13-23-20(25)18-11-10-17(24(27)28)14-19(18)21(23)26/h3-5,8-11,14H,2,6-7,12-13,15H2,1H3,(H,27,28)

AuxInfo 1/0/N:15,20,1,2,3,18,17,5,6,7,4,21,19,8,16,11,12,9,10,13,14,23,22,24,26,27,25,28/E:(4,5)(8,9)(27,28)/CRV:24.5/rA:51cCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;s8d9;d5s6;s7d8;s9;s10;;s11;;s17;s17;s15;s18;s13s14s19;s16s20s21;s12;s24;d13;d14;d24;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:10.2908,2.9699,0;10.7934,2.1053,0;9.2908,2.9728,0;.868,.5079,0;10.2908,1.2348,0;8.7882,2.1022,0;;.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;9.2859,-2.2353,0;8.7857,.3627,0;5.2858,-.5035,0;6.2858,-.5034,0;4.2858,-.5035,0;8.7858,-1.3693,0;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;11.2934,2.1061,0;9.0414,3.4061,0;.868,1.0079,0;10.5421,.8025,0;8.2882,2.1036,0;-.4337,.2487,0;.8677,-2.0037,0;9.7189,-1.9853,0;8.8529,-2.4853,0;9.5359,-2.6683,0;9.2188,.1128,0;8.3527,.6127,0;5.2858,-.0035,0;5.2858,-1.0035,0;6.2858,-.0034,0;6.2858,-1.0034,0;4.2858,-.0035,0;4.2858,-1.0035,0;8.3529,-1.6193,0;9.2188,-1.1193,0;7.2858,-.0034,0;7.2858,-1.0034,0;

Duplicates CHEMBL105825_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105825_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105825_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105825_p0_t0.sdf

Formula	C₂₁H₂₃N₃O₄
MW	381.43
InChIKey	CBLAONNKBSJWDQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	8
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	2.27
logP	3.8456
PSA	90.28
MR	110.188
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.16427
PM7_Total_Energy_ev	-4626.04877
PM7_Electronic_Energy_ev	-35417.25001
PM7_Dipole_Debye	3.45914
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.797
PM7_LUMO_Energy_ev	-2.381
PM7_COSMO_Area_square_ang	411.66
PM7_COSMO_Volue_cubic_ang	461.92
PM7_Electron_Affinity_ev	2.381
PM7_Ionization_Energy_ev	8.797
PM7_Energy_Gap_ev	6.416
PM7_Global_Hardness_ev	3.208
PM7_Global_Softness_ev	0.3117206982543641
PM7_Chemical_Potential_ev	-5.589
PM7_Electronigativity_ev	5.589
PM7_Back_Donation_Energy_ev	-0.802
PM7_Electrophilicity_ev	4.868597412718205
OPENEYE_Name	2-[4-[benzyl(ethyl)amino]butyl]-5-nitro-isoindoline-1,3-dione
SMILES	c1ccc(cc1)CN(CC)CCCCN2C(=O)c3ccc(cc3C2=O)[N+](=O)[O-]
Canonical_SMILES	CCN(Cc1ccccc1)CCCCN1C(=O)c2c(C1=O)cc(cc2)[N](=O)O
InChI	1/C21H23N3O4/c1-2-22(15-16-8-4-3-5-9-16)12-6-7-13-23-20(25)18-11-10-17(24(27)28)14-19(18)21(23)26/h3-5,8-11,14H,2,6-7,12-13,15H2,1H3
InChI_3D	1S/C21H24N3O4/c1-2-22(15-16-8-4-3-5-9-16)12-6-7-13-23-20(25)18-11-10-17(24(27)28)14-19(18)21(23)26/h3-5,8-11,14H,2,6-7,12-13,15H2,1H3,(H,27,28)
AuxInfo	1/0/N:15,20,1,2,3,18,17,5,6,7,4,21,19,8,16,11,12,9,10,13,14,23,22,24,26,27,25,28/E:(4,5)(8,9)(27,28)/CRV:24.5/rA:51cCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;s8d9;d5s6;s7d8;s9;s10;;s11;;s17;s17;s15;s18;s13s14s19;s16s20s21;s12;s24;d13;d14;d24;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:10.2908,2.9699,0;10.7934,2.1053,0;9.2908,2.9728,0;.868,.5079,0;10.2908,1.2348,0;8.7882,2.1022,0;;.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;9.2859,-2.2353,0;8.7857,.3627,0;5.2858,-.5035,0;6.2858,-.5034,0;4.2858,-.5035,0;8.7858,-1.3693,0;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;11.2934,2.1061,0;9.0414,3.4061,0;.868,1.0079,0;10.5421,.8025,0;8.2882,2.1036,0;-.4337,.2487,0;.8677,-2.0037,0;9.7189,-1.9853,0;8.8529,-2.4853,0;9.5359,-2.6683,0;9.2188,.1128,0;8.3527,.6127,0;5.2858,-.0035,0;5.2858,-1.0035,0;6.2858,-.0034,0;6.2858,-1.0034,0;4.2858,-.0035,0;4.2858,-1.0035,0;8.3529,-1.6193,0;9.2188,-1.1193,0;7.2858,-.0034,0;7.2858,-1.0034,0;
Duplicates	CHEMBL105825_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105825_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105825_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105825_p0_t0.sdf