CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191277_p7 (2533577)

Formula C₂₄H₂₅N₂O₃

MW 389.47

InChIKey MZDFVALIUNDPLA-MWHAJNFVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.98

logP 4.0895

PSA 52.86

MR 117.497

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 113.64125

PM7_Total_Energy_ev -4535.93329

PM7_Electronic_Energy_ev -36507.44876

PM7_Dipole_Debye 33.33398

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.341

PM7_LUMO_Energy_ev -4.29

PM7_COSMO_Area_square_ang 412.56

PM7_COSMO_Volue_cubic_ang 462.5

PM7_Electron_Affinity_ev 4.29

PM7_Ionization_Energy_ev 10.341

PM7_Energy_Gap_ev 6.051

PM7_Global_Hardness_ev 3.0255

PM7_Global_Softness_ev 0.3305238803503553

PM7_Chemical_Potential_ev -7.3155

PM7_Electronigativity_ev 7.3155

PM7_Back_Donation_Energy_ev -0.756375

PM7_Electrophilicity_ev 8.844247273177988

OPENEYE_Name 12-(4-morpholin-4-ium-4-ylbutoxy)-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)OCCCC[NH+]5CCOCC5

Canonical_SMILES O=C1c2ccccc2c2c3c1ccc(c3ccn2)OCCCC[NH+]1CCOCC1

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/p+1/fC24H25N2O3/h26H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/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;11.7688,-2.0248,0;11.4486,-.3196,0;12.7567,-1.8393,0;12.4365,-.1341,0;8.7217,.0821,0;7.8497,.5716,0;9.5937,-.4074,0;6.9777,1.0611,0;2.604,2.5267,0;11.1197,-1.2641,0;2.6275,-1.4979,0;13.0956,-.893,0;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;11.3381,-2.2788,0;11.9445,-2.4929,0;11.4425,.1803,0;10.9551,-.2392,0;12.7613,-2.3393,0;13.2497,-1.9226,0;12.8657,.1224,0;12.2593,.3335,0;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;10.8022,-1.6503,0;

Duplicates CHEMBL5191277_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191277_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191277_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191277_p7.sdf

Formula	C₂₄H₂₅N₂O₃
MW	389.47
InChIKey	MZDFVALIUNDPLA-MWHAJNFVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.98
logP	4.0895
PSA	52.86
MR	117.497
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	113.64125
PM7_Total_Energy_ev	-4535.93329
PM7_Electronic_Energy_ev	-36507.44876
PM7_Dipole_Debye	33.33398
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.341
PM7_LUMO_Energy_ev	-4.29
PM7_COSMO_Area_square_ang	412.56
PM7_COSMO_Volue_cubic_ang	462.5
PM7_Electron_Affinity_ev	4.29
PM7_Ionization_Energy_ev	10.341
PM7_Energy_Gap_ev	6.051
PM7_Global_Hardness_ev	3.0255
PM7_Global_Softness_ev	0.3305238803503553
PM7_Chemical_Potential_ev	-7.3155
PM7_Electronigativity_ev	7.3155
PM7_Back_Donation_Energy_ev	-0.756375
PM7_Electrophilicity_ev	8.844247273177988
OPENEYE_Name	12-(4-morpholin-4-ium-4-ylbutoxy)-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)OCCCC[NH+]5CCOCC5
Canonical_SMILES	O=C1c2ccccc2c2c3c1ccc(c3ccn2)OCCCC[NH+]1CCOCC1
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/p+1/fC24H25N2O3/h26H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/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;11.7688,-2.0248,0;11.4486,-.3196,0;12.7567,-1.8393,0;12.4365,-.1341,0;8.7217,.0821,0;7.8497,.5716,0;9.5937,-.4074,0;6.9777,1.0611,0;2.604,2.5267,0;11.1197,-1.2641,0;2.6275,-1.4979,0;13.0956,-.893,0;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;11.3381,-2.2788,0;11.9445,-2.4929,0;11.4425,.1803,0;10.9551,-.2392,0;12.7613,-2.3393,0;13.2497,-1.9226,0;12.8657,.1224,0;12.2593,.3335,0;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;10.8022,-1.6503,0;
Duplicates	CHEMBL5191277_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191277_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191277_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191277_p7.sdf