CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110281_p0_t1 (11115)

Formula C₂₃H₂₈N₃O₄

MW 410.49

InChIKey AHKHRKAACFDJEC-FCDLRNMHNA-O

Entry_Date 2023-09-01

Net_Charge 1

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 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 4.47

logP 2.9697

PSA 87.64

MR 122.64

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 106.73135

PM7_Total_Energy_ev -4933.23296

PM7_Electronic_Energy_ev -39567.45998

PM7_Dipole_Debye 24.23156

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.478

PM7_LUMO_Energy_ev -3.896

PM7_COSMO_Area_square_ang 455.65

PM7_COSMO_Volue_cubic_ang 510.97

PM7_Electron_Affinity_ev 3.896

PM7_Ionization_Energy_ev 12.478

PM7_Energy_Gap_ev 8.582

PM7_Global_Hardness_ev 4.291

PM7_Global_Softness_ev 0.23304591004427871

PM7_Chemical_Potential_ev -8.187

PM7_Electronigativity_ev 8.187

PM7_Back_Donation_Energy_ev -1.07275

PM7_Electrophilicity_ev 7.810180494057329

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

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

Canonical_SMILES CC[N@H+](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/p+1/fC23H28N3O4/h24H/q+1

InChI_3D 1S/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/p+1

AuxInfo 1/1/N:15,21,1,17,2,3,19,18,5,6,7,4,16,23,20,22,8,11,12,9,10,13,14,26,24,25,27,28,29,30/E:(5,6)(9,10)(29,30)/F:m/E:m/CRV:26.5/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;s8d9;d5s6;s7d8;s9;s10;;s11;;s17;s17;s18;s15;s16;s19;s13s14s20;s12;s21s22s23;d13;d14;d25;d25;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;s26;/rC:6.2853,7.507,0;7.1529,7.0095,0;5.4179,7.0094,0;.868,.5079,0;7.1529,6.0043,0;5.4179,6.0042,0;;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;6.2855,5.4966,0;0,-1.0058,0;2.6938,.311,0;2.6938,-1.3184,0;4.2856,2.4965,0;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;6.2853,8.007,0;7.5855,7.2602,0;4.9852,7.26,0;.868,1.0079,0;7.5867,5.7556,0;4.9842,5.7555,0;-.4337,.2487,0;.8677,-2.0037,0;4.2857,1.9965,0;4.2856,2.9965,0;3.7856,2.4964,0;6.7855,4.4966,0;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 CHEMBL110281_p0_t1;CHEMBL110281_p7_t0;CHEMBL110281_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110281_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110281_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110281_p0_t1.sdf

Formula	C₂₃H₂₈N₃O₄
MW	410.49
InChIKey	AHKHRKAACFDJEC-FCDLRNMHNA-O
Entry_Date	2023-09-01
Net_Charge	1
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	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	4.47
logP	2.9697
PSA	87.64
MR	122.64
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	106.73135
PM7_Total_Energy_ev	-4933.23296
PM7_Electronic_Energy_ev	-39567.45998
PM7_Dipole_Debye	24.23156
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.478
PM7_LUMO_Energy_ev	-3.896
PM7_COSMO_Area_square_ang	455.65
PM7_COSMO_Volue_cubic_ang	510.97
PM7_Electron_Affinity_ev	3.896
PM7_Ionization_Energy_ev	12.478
PM7_Energy_Gap_ev	8.582
PM7_Global_Hardness_ev	4.291
PM7_Global_Softness_ev	0.23304591004427871
PM7_Chemical_Potential_ev	-8.187
PM7_Electronigativity_ev	8.187
PM7_Back_Donation_Energy_ev	-1.07275
PM7_Electrophilicity_ev	7.810180494057329
OPENEYE_Name	(~{S})-ethyl-[5-(5-nitro-1,3-dioxo-isoindolin-2-yl)pentyl]-(2-phenylethyl)ammonium
SMILES	c1ccc(cc1)CC[NH+](CC)CCCCCN2C(=O)c3ccc(cc3C2=O)N(=O)=O
Canonical_SMILES	CC[N@H+](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/p+1/fC23H28N3O4/h24H/q+1
InChI_3D	1S/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/p+1
AuxInfo	1/1/N:15,21,1,17,2,3,19,18,5,6,7,4,16,23,20,22,8,11,12,9,10,13,14,26,24,25,27,28,29,30/E:(5,6)(9,10)(29,30)/F:m/E:m/CRV:26.5/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;s8d9;d5s6;s7d8;s9;s10;;s11;;s17;s17;s18;s15;s16;s19;s13s14s20;s12;s21s22s23;d13;d14;d25;d25;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;s26;/rC:6.2853,7.507,0;7.1529,7.0095,0;5.4179,7.0094,0;.868,.5079,0;7.1529,6.0043,0;5.4179,6.0042,0;;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;6.2855,5.4966,0;0,-1.0058,0;2.6938,.311,0;2.6938,-1.3184,0;4.2856,2.4965,0;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;6.2853,8.007,0;7.5855,7.2602,0;4.9852,7.26,0;.868,1.0079,0;7.5867,5.7556,0;4.9842,5.7555,0;-.4337,.2487,0;.8677,-2.0037,0;4.2857,1.9965,0;4.2856,2.9965,0;3.7856,2.4964,0;6.7855,4.4966,0;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	CHEMBL110281_p0_t1;CHEMBL110281_p7_t0;CHEMBL110281_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110281_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110281_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110281_p0_t1.sdf