CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110244_p0_t1 (11065)

Formula C₂₄H₃₀N₃O₄

MW 424.52

InChIKey VJRNISIIDOMGSQ-UQJWGOMVNA-O

Entry_Date 2023-09-01

Net_Charge 1

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 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 4.96

logP 3.3598

PSA 87.64

MR 127.447

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 93.01005

PM7_Total_Energy_ev -5083.35787

PM7_Electronic_Energy_ev -45887.67546

PM7_Dipole_Debye 19.58888

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.825

PM7_LUMO_Energy_ev -4.293

PM7_COSMO_Area_square_ang 431.24

PM7_COSMO_Volue_cubic_ang 539.68

PM7_Electron_Affinity_ev 4.293

PM7_Ionization_Energy_ev 11.825

PM7_Energy_Gap_ev 7.532

PM7_Global_Hardness_ev 3.766

PM7_Global_Softness_ev 0.2655337227827934

PM7_Chemical_Potential_ev -8.059

PM7_Electronigativity_ev 8.059

PM7_Back_Donation_Energy_ev -0.9415

PM7_Electrophilicity_ev 8.622873207647372

OPENEYE_Name (~{S})-ethyl-[5-(5-nitro-1,3-dioxo-isoindolin-2-yl)pentyl]-(3-phenylpropyl)ammonium

SMILES c1ccc(cc1)CCC[NH+](CC)CCCCCN2C(=O)c3ccc(cc3C2=O)N(=O)=O

Canonical_SMILES CC[N@H+](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/p+1/fC24H30N3O4/h25H/q+1

InChI_3D 1S/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/p+1

AuxInfo 1/1/N:15,22,1,18,2,3,20,19,17,5,6,16,7,4,24,23,21,8,11,12,9,10,13,14,27,25,26,28,29,30,31/E:(5,6)(10,11)(30,31)/F:m/E:m/CRV:27.5/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;s8d9;d5s6;s7d8;s9;s10;;s11;s16;;s18;s18;s19;s15;s17;s20;s13s14s21;s12;s22s23s24;d13;d14;d26;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;s24;s24;s27;/rC:6.2853,8.507,0;7.1528,8.0095,0;5.4178,8.0094,0;.868,.5079,0;7.1529,7.0043,0;5.4179,7.0042,0;;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;6.2854,6.4966,0;0,-1.0058,0;2.6938,.311,0;2.6938,-1.3184,0;4.2856,2.4965,0;6.2855,5.4966,0;6.2855,4.4966,0;6.2858,-.5034,0;5.2858,-.5035,0;6.2857,.4966,0;4.2858,-.5035,0;5.2856,2.4965,0;6.2856,3.4966,0;6.2857,1.4966,0;3.2858,-.5036,0;-.8653,-1.507,0;6.2856,2.4966,0;3.0029,1.262,0;3.0028,-2.2695,0;-.8639,-2.507,0;-1.732,-1.0082,0;6.2852,9.007,0;7.5854,8.2602,0;4.9851,8.26,0;.868,1.0079,0;7.5866,6.7556,0;4.9841,6.7555,0;-.4337,.2487,0;.8677,-2.0037,0;4.2857,1.9965,0;4.2856,2.9965,0;3.7856,2.4964,0;6.7855,5.4966,0;5.7855,5.4965,0;6.7855,4.4966,0;5.7855,4.4965,0;6.2858,-1.0034,0;6.7858,-.5034,0;5.2858,-1.0035,0;5.2858,-.0035,0;6.7857,.4966,0;5.7857,.4965,0;4.2858,-1.0035,0;4.2858,-.0035,0;5.2856,2.9965,0;5.2857,1.9965,0;6.7856,3.4966,0;5.7856,3.4965,0;5.7857,1.4965,0;6.7857,1.4966,0;6.7856,2.4966,0;

Duplicates CHEMBL110244_p0_t1;CHEMBL110244_p7_t0;CHEMBL110244_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110244_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110244_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110244_p0_t1.sdf

Formula	C₂₄H₃₀N₃O₄
MW	424.52
InChIKey	VJRNISIIDOMGSQ-UQJWGOMVNA-O
Entry_Date	2023-09-01
Net_Charge	1
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	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	4.96
logP	3.3598
PSA	87.64
MR	127.447
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	93.01005
PM7_Total_Energy_ev	-5083.35787
PM7_Electronic_Energy_ev	-45887.67546
PM7_Dipole_Debye	19.58888
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.825
PM7_LUMO_Energy_ev	-4.293
PM7_COSMO_Area_square_ang	431.24
PM7_COSMO_Volue_cubic_ang	539.68
PM7_Electron_Affinity_ev	4.293
PM7_Ionization_Energy_ev	11.825
PM7_Energy_Gap_ev	7.532
PM7_Global_Hardness_ev	3.766
PM7_Global_Softness_ev	0.2655337227827934
PM7_Chemical_Potential_ev	-8.059
PM7_Electronigativity_ev	8.059
PM7_Back_Donation_Energy_ev	-0.9415
PM7_Electrophilicity_ev	8.622873207647372
OPENEYE_Name	(~{S})-ethyl-[5-(5-nitro-1,3-dioxo-isoindolin-2-yl)pentyl]-(3-phenylpropyl)ammonium
SMILES	c1ccc(cc1)CCC[NH+](CC)CCCCCN2C(=O)c3ccc(cc3C2=O)N(=O)=O
Canonical_SMILES	CC[N@H+](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/p+1/fC24H30N3O4/h25H/q+1
InChI_3D	1S/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/p+1
AuxInfo	1/1/N:15,22,1,18,2,3,20,19,17,5,6,16,7,4,24,23,21,8,11,12,9,10,13,14,27,25,26,28,29,30,31/E:(5,6)(10,11)(30,31)/F:m/E:m/CRV:27.5/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;s8d9;d5s6;s7d8;s9;s10;;s11;s16;;s18;s18;s19;s15;s17;s20;s13s14s21;s12;s22s23s24;d13;d14;d26;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;s24;s24;s27;/rC:6.2853,8.507,0;7.1528,8.0095,0;5.4178,8.0094,0;.868,.5079,0;7.1529,7.0043,0;5.4179,7.0042,0;;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;6.2854,6.4966,0;0,-1.0058,0;2.6938,.311,0;2.6938,-1.3184,0;4.2856,2.4965,0;6.2855,5.4966,0;6.2855,4.4966,0;6.2858,-.5034,0;5.2858,-.5035,0;6.2857,.4966,0;4.2858,-.5035,0;5.2856,2.4965,0;6.2856,3.4966,0;6.2857,1.4966,0;3.2858,-.5036,0;-.8653,-1.507,0;6.2856,2.4966,0;3.0029,1.262,0;3.0028,-2.2695,0;-.8639,-2.507,0;-1.732,-1.0082,0;6.2852,9.007,0;7.5854,8.2602,0;4.9851,8.26,0;.868,1.0079,0;7.5866,6.7556,0;4.9841,6.7555,0;-.4337,.2487,0;.8677,-2.0037,0;4.2857,1.9965,0;4.2856,2.9965,0;3.7856,2.4964,0;6.7855,5.4966,0;5.7855,5.4965,0;6.7855,4.4966,0;5.7855,4.4965,0;6.2858,-1.0034,0;6.7858,-.5034,0;5.2858,-1.0035,0;5.2858,-.0035,0;6.7857,.4966,0;5.7857,.4965,0;4.2858,-1.0035,0;4.2858,-.0035,0;5.2856,2.9965,0;5.2857,1.9965,0;6.7856,3.4966,0;5.7856,3.4965,0;5.7857,1.4965,0;6.7857,1.4966,0;6.7856,2.4966,0;
Duplicates	CHEMBL110244_p0_t1;CHEMBL110244_p7_t0;CHEMBL110244_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110244_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110244_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110244_p0_t1.sdf