CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110723_p0_t1 (11603)

Formula C₂₃H₂₈N₃O₄

MW 410.49

InChIKey UURLKHJUYCDSMJ-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 6

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 4.87

logP 3.3173

PSA 87.64

MR 122.64

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 100.0446

PM7_Total_Energy_ev -4933.32812

PM7_Electronic_Energy_ev -42494.40467

PM7_Dipole_Debye 22.52603

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.79

PM7_LUMO_Energy_ev -4.042

PM7_COSMO_Area_square_ang 418.06

PM7_COSMO_Volue_cubic_ang 513.58

PM7_Electron_Affinity_ev 4.042

PM7_Ionization_Energy_ev 12.79

PM7_Energy_Gap_ev 8.748

PM7_Global_Hardness_ev 4.374

PM7_Global_Softness_ev 0.22862368541380887

PM7_Chemical_Potential_ev -8.416

PM7_Electronigativity_ev 8.416

PM7_Back_Donation_Energy_ev -1.0935

PM7_Electrophilicity_ev 8.096599908550527

OPENEYE_Name (~{R})-benzyl-ethyl-[6-(5-nitro-1,3-dioxo-isoindolin-2-yl)hexyl]ammonium

SMILES c1ccc(cc1)C[NH+](CC)CCCCCCN2C(=O)c3ccc(cc3C2=O)N(=O)=O

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

InChI_3D 1S/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/p+1

AuxInfo 1/1/N:15,22,18,17,1,2,3,20,19,5,6,7,4,23,21,8,16,11,12,9,10,13,14,26,24,25,27,28,29,30/E:(6,7)(10,11)(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;s19;s15;s20;s13s14s21;s12;s16s22s23;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:2.2752,3.4963,0;2.7726,4.3639,0;2.7727,2.6289,0;.868,.5079,0;3.7778,4.3639,0;3.7779,2.6289,0;;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;4.2856,3.4965,0;0,-1.0058,0;2.6938,.311,0;2.6938,-1.3184,0;6.2855,5.4966,0;5.2856,3.4965,0;6.2858,-.5034,0;6.2857,.4966,0;5.2858,-.5035,0;6.2857,1.4966,0;4.2858,-.5035,0;6.2855,4.4966,0;6.2856,2.4966,0;3.2858,-.5036,0;-.8653,-1.507,0;6.2856,3.4966,0;3.0029,1.262,0;3.0028,-2.2695,0;-.8639,-2.507,0;-1.732,-1.0082,0;1.7752,3.4963,0;2.522,4.7965,0;2.5221,2.1962,0;.868,1.0079,0;4.0265,4.7977,0;4.0267,2.1952,0;-.4337,.2487,0;.8677,-2.0037,0;5.7855,5.4965,0;6.7855,5.4966,0;6.2854,5.9966,0;5.2855,3.9965,0;5.2856,2.9965,0;6.2858,-1.0034,0;6.7858,-.5034,0;6.7857,.4966,0;5.7857,.4965,0;5.2858,-1.0035,0;5.2858,-.0035,0;5.7857,1.4965,0;6.7857,1.4966,0;4.2858,-1.0035,0;4.2858,-.0035,0;6.7855,4.4966,0;5.7855,4.4965,0;5.7856,2.4965,0;6.7856,2.4966,0;6.7856,3.4966,0;

Duplicates CHEMBL110723_p0_t1;CHEMBL110723_p7_t0;CHEMBL110723_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110723_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110723_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110723_p0_t1.sdf

Formula	C₂₃H₂₈N₃O₄
MW	410.49
InChIKey	UURLKHJUYCDSMJ-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	6
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	4.87
logP	3.3173
PSA	87.64
MR	122.64
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	100.0446
PM7_Total_Energy_ev	-4933.32812
PM7_Electronic_Energy_ev	-42494.40467
PM7_Dipole_Debye	22.52603
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.79
PM7_LUMO_Energy_ev	-4.042
PM7_COSMO_Area_square_ang	418.06
PM7_COSMO_Volue_cubic_ang	513.58
PM7_Electron_Affinity_ev	4.042
PM7_Ionization_Energy_ev	12.79
PM7_Energy_Gap_ev	8.748
PM7_Global_Hardness_ev	4.374
PM7_Global_Softness_ev	0.22862368541380887
PM7_Chemical_Potential_ev	-8.416
PM7_Electronigativity_ev	8.416
PM7_Back_Donation_Energy_ev	-1.0935
PM7_Electrophilicity_ev	8.096599908550527
OPENEYE_Name	(~{R})-benzyl-ethyl-[6-(5-nitro-1,3-dioxo-isoindolin-2-yl)hexyl]ammonium
SMILES	c1ccc(cc1)C[NH+](CC)CCCCCCN2C(=O)c3ccc(cc3C2=O)N(=O)=O
Canonical_SMILES	CC[N@@H+](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/p+1/fC23H28N3O4/h24H/q+1
InChI_3D	1S/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/p+1
AuxInfo	1/1/N:15,22,18,17,1,2,3,20,19,5,6,7,4,23,21,8,16,11,12,9,10,13,14,26,24,25,27,28,29,30/E:(6,7)(10,11)(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;s19;s15;s20;s13s14s21;s12;s16s22s23;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:2.2752,3.4963,0;2.7726,4.3639,0;2.7727,2.6289,0;.868,.5079,0;3.7778,4.3639,0;3.7779,2.6289,0;;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;4.2856,3.4965,0;0,-1.0058,0;2.6938,.311,0;2.6938,-1.3184,0;6.2855,5.4966,0;5.2856,3.4965,0;6.2858,-.5034,0;6.2857,.4966,0;5.2858,-.5035,0;6.2857,1.4966,0;4.2858,-.5035,0;6.2855,4.4966,0;6.2856,2.4966,0;3.2858,-.5036,0;-.8653,-1.507,0;6.2856,3.4966,0;3.0029,1.262,0;3.0028,-2.2695,0;-.8639,-2.507,0;-1.732,-1.0082,0;1.7752,3.4963,0;2.522,4.7965,0;2.5221,2.1962,0;.868,1.0079,0;4.0265,4.7977,0;4.0267,2.1952,0;-.4337,.2487,0;.8677,-2.0037,0;5.7855,5.4965,0;6.7855,5.4966,0;6.2854,5.9966,0;5.2855,3.9965,0;5.2856,2.9965,0;6.2858,-1.0034,0;6.7858,-.5034,0;6.7857,.4966,0;5.7857,.4965,0;5.2858,-1.0035,0;5.2858,-.0035,0;5.7857,1.4965,0;6.7857,1.4966,0;4.2858,-1.0035,0;4.2858,-.0035,0;6.7855,4.4966,0;5.7855,4.4965,0;5.7856,2.4965,0;6.7856,2.4966,0;6.7856,3.4966,0;
Duplicates	CHEMBL110723_p0_t1;CHEMBL110723_p7_t0;CHEMBL110723_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110723_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110723_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110723_p0_t1.sdf