CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191277_p0 (2533576)

Formula C₂₄H₂₄N₂O₃

MW 388.47

InChIKey MZDFVALIUNDPLA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.98

logP 3.8753

PSA 51.66

MR 116.535

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.56703

PM7_Total_Energy_ev -4528.9945

PM7_Electronic_Energy_ev -36114.85083

PM7_Dipole_Debye 3.58919

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.76

PM7_LUMO_Energy_ev -1.645

PM7_COSMO_Area_square_ang 410.57

PM7_COSMO_Volue_cubic_ang 459.04

PM7_Electron_Affinity_ev 1.645

PM7_Ionization_Energy_ev 8.76

PM7_Energy_Gap_ev 7.115

PM7_Global_Hardness_ev 3.5575

PM7_Global_Softness_ev 0.28109627547434995

PM7_Chemical_Potential_ev -5.2025

PM7_Electronigativity_ev 5.2025

PM7_Back_Donation_Energy_ev -0.889375

PM7_Electrophilicity_ev 3.804076774420239

OPENEYE_Name 12-(4-morpholinobutoxy)-16-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one

SMILES c1ccc2c(c1)-c3c4c(ccn3)c(ccc4C2=O)OCCCCN5CCOCC5

Canonical_SMILES O=C1c2ccccc2c2c3c1ccc(c3ccn2)OCCCCN1CCOCC1

InChI 1/C24H24N2O3/c27-24-18-6-2-1-5-17(18)23-22-19(9-10-25-23)21(8-7-20(22)24)29-14-4-3-11-26-12-15-28-16-13-26/h1-2,5-10H,3-4,11-16H2

InChI_3D 1S/C24H24N2O3/c27-24-18-6-2-1-5-17(18)23-22-19(9-10-25-23)21(8-7-20(22)24)29-14-4-3-11-26-12-15-28-16-13-26/h1-2,5-10H,3-4,11-16H2

AuxInfo 1/0/N:1,2,21,22,3,4,5,6,7,8,23,17,18,24,19,20,11,13,9,12,14,10,15,16,25,26,27,28,29/E:(12,13)(15,16)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d7;s7;s9;d3;s5d10;d4s11;s6d9;s10s11;s12s13;;;s17;s18;;s21;s21;s22;s8d15;s17s18s23;d16;s19s20;s14s24;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:.0014,1.0126,0;;.8727,1.5179,0;.8749,-.5054,0;4.3788,-.4915,0;5.2552,.0208,0;4.3484,2.5419,0;3.473,3.0368,0;4.3547,1.5371,0;3.4933,1.0293,0;1.7483,1.0172,0;3.4985,.0102,0;1.7493,.005,0;5.2458,1.0402,0;2.6179,1.524,0;2.6248,-.4979,0;10.4749,-1.8969,0;11.3242,-.384,0;11.3514,-2.389,0;12.2007,-.8761,0;8.7217,.0821,0;7.8497,.5716,0;9.5937,-.4074,0;6.9777,1.0611,0;2.604,2.5267,0;10.4657,-.8969,0;2.6275,-1.4979,0;12.2188,-1.881,0;6.1057,1.5506,0;-.4317,1.2625,0;-.4332,-.2496,0;.8712,2.0179,0;.876,-1.0054,0;4.3815,-.9915,0;5.69,-.226,0;4.7795,2.7952,0;3.4689,3.5368,0;9.9816,-1.8151,0;10.3091,-2.3686,0;11.6406,.0032,0;10.9975,-.0055,0;11.0339,-2.7752,0;11.6759,-2.7694,0;12.6944,-.955,0;12.3651,-.4039,0;8.477,-.3539,0;8.9665,.5181,0;8.0945,1.0076,0;7.605,.1356,0;9.349,-.8434,0;9.8385,.0286,0;7.2225,1.4971,0;6.733,.6251,0;

Duplicates CHEMBL5191277_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191277_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191277_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191277_p0.sdf

Formula	C₂₄H₂₄N₂O₃
MW	388.47
InChIKey	MZDFVALIUNDPLA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.98
logP	3.8753
PSA	51.66
MR	116.535
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.56703
PM7_Total_Energy_ev	-4528.9945
PM7_Electronic_Energy_ev	-36114.85083
PM7_Dipole_Debye	3.58919
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.76
PM7_LUMO_Energy_ev	-1.645
PM7_COSMO_Area_square_ang	410.57
PM7_COSMO_Volue_cubic_ang	459.04
PM7_Electron_Affinity_ev	1.645
PM7_Ionization_Energy_ev	8.76
PM7_Energy_Gap_ev	7.115
PM7_Global_Hardness_ev	3.5575
PM7_Global_Softness_ev	0.28109627547434995
PM7_Chemical_Potential_ev	-5.2025
PM7_Electronigativity_ev	5.2025
PM7_Back_Donation_Energy_ev	-0.889375
PM7_Electrophilicity_ev	3.804076774420239
OPENEYE_Name	12-(4-morpholinobutoxy)-16-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one
SMILES	c1ccc2c(c1)-c3c4c(ccn3)c(ccc4C2=O)OCCCCN5CCOCC5
Canonical_SMILES	O=C1c2ccccc2c2c3c1ccc(c3ccn2)OCCCCN1CCOCC1
InChI	1/C24H24N2O3/c27-24-18-6-2-1-5-17(18)23-22-19(9-10-25-23)21(8-7-20(22)24)29-14-4-3-11-26-12-15-28-16-13-26/h1-2,5-10H,3-4,11-16H2
InChI_3D	1S/C24H24N2O3/c27-24-18-6-2-1-5-17(18)23-22-19(9-10-25-23)21(8-7-20(22)24)29-14-4-3-11-26-12-15-28-16-13-26/h1-2,5-10H,3-4,11-16H2
AuxInfo	1/0/N:1,2,21,22,3,4,5,6,7,8,23,17,18,24,19,20,11,13,9,12,14,10,15,16,25,26,27,28,29/E:(12,13)(15,16)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d7;s7;s9;d3;s5d10;d4s11;s6d9;s10s11;s12s13;;;s17;s18;;s21;s21;s22;s8d15;s17s18s23;d16;s19s20;s14s24;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:.0014,1.0126,0;;.8727,1.5179,0;.8749,-.5054,0;4.3788,-.4915,0;5.2552,.0208,0;4.3484,2.5419,0;3.473,3.0368,0;4.3547,1.5371,0;3.4933,1.0293,0;1.7483,1.0172,0;3.4985,.0102,0;1.7493,.005,0;5.2458,1.0402,0;2.6179,1.524,0;2.6248,-.4979,0;10.4749,-1.8969,0;11.3242,-.384,0;11.3514,-2.389,0;12.2007,-.8761,0;8.7217,.0821,0;7.8497,.5716,0;9.5937,-.4074,0;6.9777,1.0611,0;2.604,2.5267,0;10.4657,-.8969,0;2.6275,-1.4979,0;12.2188,-1.881,0;6.1057,1.5506,0;-.4317,1.2625,0;-.4332,-.2496,0;.8712,2.0179,0;.876,-1.0054,0;4.3815,-.9915,0;5.69,-.226,0;4.7795,2.7952,0;3.4689,3.5368,0;9.9816,-1.8151,0;10.3091,-2.3686,0;11.6406,.0032,0;10.9975,-.0055,0;11.0339,-2.7752,0;11.6759,-2.7694,0;12.6944,-.955,0;12.3651,-.4039,0;8.477,-.3539,0;8.9665,.5181,0;8.0945,1.0076,0;7.605,.1356,0;9.349,-.8434,0;9.8385,.0286,0;7.2225,1.4971,0;6.733,.6251,0;
Duplicates	CHEMBL5191277_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191277_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191277_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191277_p0.sdf