CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110244_p0_t0 (11064)

Formula C₂₄H₂₉N₃O₄

MW 423.51

InChIKey VJRNISIIDOMGSQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 11

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 3.35

logP 4.6683

PSA 90.28

MR 124.609

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.27635

PM7_Total_Energy_ev -5075.87039

PM7_Electronic_Energy_ev -47913.26866

PM7_Dipole_Debye 4.63722

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.673

PM7_LUMO_Energy_ev -2.122

PM7_COSMO_Area_square_ang 389.41

PM7_COSMO_Volue_cubic_ang 542.57

PM7_Electron_Affinity_ev 2.122

PM7_Ionization_Energy_ev 8.673

PM7_Energy_Gap_ev 6.551

PM7_Global_Hardness_ev 3.2755

PM7_Global_Softness_ev 0.3052969012364524

PM7_Chemical_Potential_ev -5.3975

PM7_Electronigativity_ev 5.3975

PM7_Back_Donation_Energy_ev -0.818875

PM7_Electrophilicity_ev 4.4471082659136005

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

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

Canonical_SMILES CCN(CCCc1ccccc1)CCCCCN1C(=O)c2c(C1=O)cc(cc2)[N](=O)O

InChI 1/C24H29N3O4/c1-2-25(16-9-12-19-10-5-3-6-11-19)15-7-4-8-17-26-23(28)21-14-13-20(27(30)31)18-22(21)24(26)29/h3,5-6,10-11,13-14,18H,2,4,7-9,12,15-17H2,1H3

InChI_3D 1S/C24H30N3O4/c1-2-25(16-9-12-19-10-5-3-6-11-19)15-7-4-8-17-26-23(28)21-14-13-20(27(30)31)18-22(21)24(26)29/h3,5-6,10-11,13-14,18H,2,4,7-9,12,15-17H2,1H3,(H,30,31)

AuxInfo 1/0/N:15,22,1,18,2,3,20,19,17,5,6,16,7,4,24,23,21,8,11,12,9,10,13,14,26,25,27,29,30,28,31/E:(5,6)(10,11)(30,31)/CRV:27.5/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;s8d9;d5s6;s7d8;s9;s10;;s11;s16;;s18;s18;s19;s15;s17;s20;s13s14s21;s22s23s24;s12;s27;d13;d14;d27;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;s24;s24;/rC:12.2907,4.7021,0;11.2907,4.7049,0;12.7933,3.8375,0;.868,.5079,0;10.7881,3.8344,0;12.2907,2.967,0;;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;11.2856,2.961,0;0,-1.0058,0;2.6938,.311,0;2.6938,-1.3184,0;10.2859,-2.2352,0;10.7856,2.0949,0;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;12.5407,5.1351,0;11.0413,5.1383,0;13.2933,3.8383,0;.868,1.0079,0;10.2881,3.8358,0;12.542,2.5347,0;-.4337,.2487,0;.8677,-2.0037,0;9.8529,-2.4853,0;10.7189,-1.9852,0;10.5359,-2.6682,0;10.3526,2.3449,0;11.2187,1.8449,0;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 CHEMBL110244_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110244_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110244_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110244_p0_t0.sdf

Formula	C₂₄H₂₉N₃O₄
MW	423.51
InChIKey	VJRNISIIDOMGSQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	11
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	3.35
logP	4.6683
PSA	90.28
MR	124.609
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.27635
PM7_Total_Energy_ev	-5075.87039
PM7_Electronic_Energy_ev	-47913.26866
PM7_Dipole_Debye	4.63722
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.673
PM7_LUMO_Energy_ev	-2.122
PM7_COSMO_Area_square_ang	389.41
PM7_COSMO_Volue_cubic_ang	542.57
PM7_Electron_Affinity_ev	2.122
PM7_Ionization_Energy_ev	8.673
PM7_Energy_Gap_ev	6.551
PM7_Global_Hardness_ev	3.2755
PM7_Global_Softness_ev	0.3052969012364524
PM7_Chemical_Potential_ev	-5.3975
PM7_Electronigativity_ev	5.3975
PM7_Back_Donation_Energy_ev	-0.818875
PM7_Electrophilicity_ev	4.4471082659136005
OPENEYE_Name	2-[5-[ethyl(3-phenylpropyl)amino]pentyl]-5-nitro-isoindoline-1,3-dione
SMILES	c1ccc(cc1)CCCN(CC)CCCCCN2C(=O)c3ccc(cc3C2=O)[N+](=O)[O-]
Canonical_SMILES	CCN(CCCc1ccccc1)CCCCCN1C(=O)c2c(C1=O)cc(cc2)[N](=O)O
InChI	1/C24H29N3O4/c1-2-25(16-9-12-19-10-5-3-6-11-19)15-7-4-8-17-26-23(28)21-14-13-20(27(30)31)18-22(21)24(26)29/h3,5-6,10-11,13-14,18H,2,4,7-9,12,15-17H2,1H3
InChI_3D	1S/C24H30N3O4/c1-2-25(16-9-12-19-10-5-3-6-11-19)15-7-4-8-17-26-23(28)21-14-13-20(27(30)31)18-22(21)24(26)29/h3,5-6,10-11,13-14,18H,2,4,7-9,12,15-17H2,1H3,(H,30,31)
AuxInfo	1/0/N:15,22,1,18,2,3,20,19,17,5,6,16,7,4,24,23,21,8,11,12,9,10,13,14,26,25,27,29,30,28,31/E:(5,6)(10,11)(30,31)/CRV:27.5/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;s8d9;d5s6;s7d8;s9;s10;;s11;s16;;s18;s18;s19;s15;s17;s20;s13s14s21;s22s23s24;s12;s27;d13;d14;d27;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;s24;s24;/rC:12.2907,4.7021,0;11.2907,4.7049,0;12.7933,3.8375,0;.868,.5079,0;10.7881,3.8344,0;12.2907,2.967,0;;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;11.2856,2.961,0;0,-1.0058,0;2.6938,.311,0;2.6938,-1.3184,0;10.2859,-2.2352,0;10.7856,2.0949,0;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;12.5407,5.1351,0;11.0413,5.1383,0;13.2933,3.8383,0;.868,1.0079,0;10.2881,3.8358,0;12.542,2.5347,0;-.4337,.2487,0;.8677,-2.0037,0;9.8529,-2.4853,0;10.7189,-1.9852,0;10.5359,-2.6682,0;10.3526,2.3449,0;11.2187,1.8449,0;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	CHEMBL110244_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110244_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110244_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110244_p0_t0.sdf