CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110723_p0_t0 (11602)

Formula C₂₃H₂₇N₃O₄

MW 409.48

InChIKey UURLKHJUYCDSMJ-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 6

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 3.26

logP 4.6258

PSA 90.28

MR 119.802

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.4339

PM7_Total_Energy_ev -4925.95601

PM7_Electronic_Energy_ev -39802.44693

PM7_Dipole_Debye 4.83456

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.729

PM7_LUMO_Energy_ev -2.323

PM7_COSMO_Area_square_ang 446.08

PM7_COSMO_Volue_cubic_ang 511.39

PM7_Electron_Affinity_ev 2.323

PM7_Ionization_Energy_ev 8.729

PM7_Energy_Gap_ev 6.406

PM7_Global_Hardness_ev 3.203

PM7_Global_Softness_ev 0.3122073056509522

PM7_Chemical_Potential_ev -5.526

PM7_Electronigativity_ev 5.526

PM7_Back_Donation_Energy_ev -0.80075

PM7_Electrophilicity_ev 4.7668866687480485

OPENEYE_Name 2-[6-[benzyl(ethyl)amino]hexyl]-5-nitro-isoindoline-1,3-dione

SMILES c1ccc(cc1)CN(CC)CCCCCCN2C(=O)c3ccc(cc3C2=O)[N+](=O)[O-]

Canonical_SMILES CCN(Cc1ccccc1)CCCCCCN1C(=O)c2c(C1=O)cc(cc2)[N](=O)O

InChI 1/C23H27N3O4/c1-2-24(17-18-10-6-5-7-11-18)14-8-3-4-9-15-25-22(27)20-13-12-19(26(29)30)16-21(20)23(25)28/h5-7,10-13,16H,2-4,8-9,14-15,17H2,1H3

InChI_3D 1S/C23H28N3O4/c1-2-24(17-18-10-6-5-7-11-18)14-8-3-4-9-15-25-22(27)20-13-12-19(26(29)30)16-21(20)23(25)28/h5-7,10-13,16H,2-4,8-9,14-15,17H2,1H3,(H,29,30)

AuxInfo 1/0/N:15,22,18,17,1,2,3,20,19,5,6,7,4,23,21,8,16,11,12,9,10,13,14,25,24,26,28,29,27,30/E:(6,7)(10,11)(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;s19;s15;s20;s13s14s21;s16s22s23;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:12.2908,2.97,0;12.7934,2.1055,0;11.2908,2.9729,0;.868,.5079,0;12.2908,1.2349,0;10.7882,2.1023,0;;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;11.2857,1.2289,0;0,-1.0058,0;2.6938,.311,0;2.6938,-1.3184,0;11.2859,-2.2352,0;10.7857,.3629,0;6.2858,-.5034,0;7.2858,-.5034,0;5.2858,-.5035,0;8.2858,-.5033,0;4.2858,-.5035,0;10.7858,-1.3692,0;9.2858,-.5033,0;3.2858,-.5036,0;10.2858,-.5032,0;-.8653,-1.507,0;-.8639,-2.507,0;3.0029,1.262,0;3.0028,-2.2695,0;-1.732,-1.0082,0;12.5408,3.4031,0;13.2934,2.1062,0;11.0414,3.4062,0;.868,1.0079,0;12.5421,.8026,0;10.2882,2.1038,0;-.4337,.2487,0;.8677,-2.0037,0;11.7189,-1.9852,0;10.8529,-2.4852,0;11.5359,-2.6682,0;11.2188,.1129,0;10.3527,.6128,0;6.2858,-.0034,0;6.2858,-1.0034,0;7.2858,-.0034,0;7.2858,-1.0034,0;5.2858,-.0035,0;5.2858,-1.0035,0;8.2858,-.0033,0;8.2858,-1.0033,0;4.2858,-1.0035,0;4.2858,-.0035,0;10.3529,-1.6192,0;11.2188,-1.1192,0;9.2858,-.0033,0;9.2858,-1.0033,0;

Duplicates CHEMBL110723_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110723_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110723_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110723_p0_t0.sdf

Formula	C₂₃H₂₇N₃O₄
MW	409.48
InChIKey	UURLKHJUYCDSMJ-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	6
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	3.26
logP	4.6258
PSA	90.28
MR	119.802
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.4339
PM7_Total_Energy_ev	-4925.95601
PM7_Electronic_Energy_ev	-39802.44693
PM7_Dipole_Debye	4.83456
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.729
PM7_LUMO_Energy_ev	-2.323
PM7_COSMO_Area_square_ang	446.08
PM7_COSMO_Volue_cubic_ang	511.39
PM7_Electron_Affinity_ev	2.323
PM7_Ionization_Energy_ev	8.729
PM7_Energy_Gap_ev	6.406
PM7_Global_Hardness_ev	3.203
PM7_Global_Softness_ev	0.3122073056509522
PM7_Chemical_Potential_ev	-5.526
PM7_Electronigativity_ev	5.526
PM7_Back_Donation_Energy_ev	-0.80075
PM7_Electrophilicity_ev	4.7668866687480485
OPENEYE_Name	2-[6-[benzyl(ethyl)amino]hexyl]-5-nitro-isoindoline-1,3-dione
SMILES	c1ccc(cc1)CN(CC)CCCCCCN2C(=O)c3ccc(cc3C2=O)[N+](=O)[O-]
Canonical_SMILES	CCN(Cc1ccccc1)CCCCCCN1C(=O)c2c(C1=O)cc(cc2)[N](=O)O
InChI	1/C23H27N3O4/c1-2-24(17-18-10-6-5-7-11-18)14-8-3-4-9-15-25-22(27)20-13-12-19(26(29)30)16-21(20)23(25)28/h5-7,10-13,16H,2-4,8-9,14-15,17H2,1H3
InChI_3D	1S/C23H28N3O4/c1-2-24(17-18-10-6-5-7-11-18)14-8-3-4-9-15-25-22(27)20-13-12-19(26(29)30)16-21(20)23(25)28/h5-7,10-13,16H,2-4,8-9,14-15,17H2,1H3,(H,29,30)
AuxInfo	1/0/N:15,22,18,17,1,2,3,20,19,5,6,7,4,23,21,8,16,11,12,9,10,13,14,25,24,26,28,29,27,30/E:(6,7)(10,11)(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;s19;s15;s20;s13s14s21;s16s22s23;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:12.2908,2.97,0;12.7934,2.1055,0;11.2908,2.9729,0;.868,.5079,0;12.2908,1.2349,0;10.7882,2.1023,0;;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;11.2857,1.2289,0;0,-1.0058,0;2.6938,.311,0;2.6938,-1.3184,0;11.2859,-2.2352,0;10.7857,.3629,0;6.2858,-.5034,0;7.2858,-.5034,0;5.2858,-.5035,0;8.2858,-.5033,0;4.2858,-.5035,0;10.7858,-1.3692,0;9.2858,-.5033,0;3.2858,-.5036,0;10.2858,-.5032,0;-.8653,-1.507,0;-.8639,-2.507,0;3.0029,1.262,0;3.0028,-2.2695,0;-1.732,-1.0082,0;12.5408,3.4031,0;13.2934,2.1062,0;11.0414,3.4062,0;.868,1.0079,0;12.5421,.8026,0;10.2882,2.1038,0;-.4337,.2487,0;.8677,-2.0037,0;11.7189,-1.9852,0;10.8529,-2.4852,0;11.5359,-2.6682,0;11.2188,.1129,0;10.3527,.6128,0;6.2858,-.0034,0;6.2858,-1.0034,0;7.2858,-.0034,0;7.2858,-1.0034,0;5.2858,-.0035,0;5.2858,-1.0035,0;8.2858,-.0033,0;8.2858,-1.0033,0;4.2858,-1.0035,0;4.2858,-.0035,0;10.3529,-1.6192,0;11.2188,-1.1192,0;9.2858,-.0033,0;9.2858,-1.0033,0;
Duplicates	CHEMBL110723_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110723_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110723_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110723_p0_t0.sdf