CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194349_p0 (2536960)

Formula C₂₂H₂₀N₂O₃

MW 360.41

InChIKey PVZNAGOIKGNGJW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 51

Rotat_Bonds 4

Unbranched_Chain 3

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 1.99

logP 3.0951

PSA 51.66

MR 106.921

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.77109

PM7_Total_Energy_ev -4228.95989

PM7_Electronic_Energy_ev -32879.00003

PM7_Dipole_Debye 1.7762

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.004

PM7_LUMO_Energy_ev -1.869

PM7_COSMO_Area_square_ang 372.61

PM7_COSMO_Volue_cubic_ang 415.91

PM7_Electron_Affinity_ev 1.869

PM7_Ionization_Energy_ev 9.004

PM7_Energy_Gap_ev 7.135

PM7_Global_Hardness_ev 3.5675

PM7_Global_Softness_ev 0.2803083391730904

PM7_Chemical_Potential_ev -5.4365

PM7_Electronigativity_ev 5.4365

PM7_Back_Donation_Energy_ev -0.891875

PM7_Electrophilicity_ev 4.142331079187106

OPENEYE_Name 11-(2-morpholinoethoxy)-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)cc(cc4C2=O)OCCN5CCOCC5

Canonical_SMILES O=C1c2ccccc2c2c3c1cc(OCCN1CCOCC1)cc3ccn2

InChI 1/C22H20N2O3/c25-22-18-4-2-1-3-17(18)21-20-15(5-6-23-21)13-16(14-19(20)22)27-12-9-24-7-10-26-11-8-24/h1-6,13-14H,7-12H2

InChI_3D 1S/C22H20N2O3/c25-22-18-4-2-1-3-17(18)21-20-15(5-6-23-21)13-16(14-19(20)22)27-12-9-24-7-10-26-11-8-24/h1-6,13-14H,7-12H2

AuxInfo 1/0/N:1,2,3,4,5,8,17,18,21,19,20,22,6,7,9,14,11,12,13,10,15,16,23,24,25,26,27/E:(7,8)(10,11)/rA:47nCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;s5d6;s9;d3;d4s11;s7d10;s6d7;s10s11;s12s13;;;s17;s18;;s21;s8d15;s17s18s21;d16;s19s20;s14s22;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:.0014,1.0126,0;;.8727,1.5179,0;.8749,-.5054,0;4.3484,2.5419,0;5.2458,1.0402,0;4.3788,-.4915,0;3.473,3.0368,0;4.3547,1.5371,0;3.4933,1.0293,0;1.7483,1.0172,0;1.7493,.005,0;3.4985,.0102,0;5.2552,.0208,0;2.6179,1.524,0;2.6248,-.4979,0;8.7017,2.0461,0;9.5802,.5499,0;9.5685,2.555,0;10.447,1.0588,0;7.8496,.5398,0;6.9872,.0335,0;2.604,2.5267,0;8.7119,1.0461,0;2.6275,-1.4979,0;10.4456,2.064,0;6.1249,-.4729,0;-.4317,1.2625,0;-.4332,-.2496,0;.8712,2.0179,0;.876,-1.0054,0;4.7795,2.7952,0;5.6758,1.2954,0;4.3815,-.9915,0;3.4689,3.5368,0;8.2101,1.9547,0;8.5268,2.5145,0;9.904,.1689,0;9.2608,.1651,0;9.2436,2.935,0;9.8856,2.9416,0;10.9391,1.1473,0;10.6205,.5899,0;7.5964,.9709,0;8.1027,.1086,0;7.2404,-.3977,0;6.734,.4646,0;

Duplicates CHEMBL5194349_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194349_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194349_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194349_p0.sdf

Formula	C₂₂H₂₀N₂O₃
MW	360.41
InChIKey	PVZNAGOIKGNGJW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	51
Rotat_Bonds	4
Unbranched_Chain	3
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	1.99
logP	3.0951
PSA	51.66
MR	106.921
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.77109
PM7_Total_Energy_ev	-4228.95989
PM7_Electronic_Energy_ev	-32879.00003
PM7_Dipole_Debye	1.7762
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.004
PM7_LUMO_Energy_ev	-1.869
PM7_COSMO_Area_square_ang	372.61
PM7_COSMO_Volue_cubic_ang	415.91
PM7_Electron_Affinity_ev	1.869
PM7_Ionization_Energy_ev	9.004
PM7_Energy_Gap_ev	7.135
PM7_Global_Hardness_ev	3.5675
PM7_Global_Softness_ev	0.2803083391730904
PM7_Chemical_Potential_ev	-5.4365
PM7_Electronigativity_ev	5.4365
PM7_Back_Donation_Energy_ev	-0.891875
PM7_Electrophilicity_ev	4.142331079187106
OPENEYE_Name	11-(2-morpholinoethoxy)-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)cc(cc4C2=O)OCCN5CCOCC5
Canonical_SMILES	O=C1c2ccccc2c2c3c1cc(OCCN1CCOCC1)cc3ccn2
InChI	1/C22H20N2O3/c25-22-18-4-2-1-3-17(18)21-20-15(5-6-23-21)13-16(14-19(20)22)27-12-9-24-7-10-26-11-8-24/h1-6,13-14H,7-12H2
InChI_3D	1S/C22H20N2O3/c25-22-18-4-2-1-3-17(18)21-20-15(5-6-23-21)13-16(14-19(20)22)27-12-9-24-7-10-26-11-8-24/h1-6,13-14H,7-12H2
AuxInfo	1/0/N:1,2,3,4,5,8,17,18,21,19,20,22,6,7,9,14,11,12,13,10,15,16,23,24,25,26,27/E:(7,8)(10,11)/rA:47nCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;s5d6;s9;d3;d4s11;s7d10;s6d7;s10s11;s12s13;;;s17;s18;;s21;s8d15;s17s18s21;d16;s19s20;s14s22;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:.0014,1.0126,0;;.8727,1.5179,0;.8749,-.5054,0;4.3484,2.5419,0;5.2458,1.0402,0;4.3788,-.4915,0;3.473,3.0368,0;4.3547,1.5371,0;3.4933,1.0293,0;1.7483,1.0172,0;1.7493,.005,0;3.4985,.0102,0;5.2552,.0208,0;2.6179,1.524,0;2.6248,-.4979,0;8.7017,2.0461,0;9.5802,.5499,0;9.5685,2.555,0;10.447,1.0588,0;7.8496,.5398,0;6.9872,.0335,0;2.604,2.5267,0;8.7119,1.0461,0;2.6275,-1.4979,0;10.4456,2.064,0;6.1249,-.4729,0;-.4317,1.2625,0;-.4332,-.2496,0;.8712,2.0179,0;.876,-1.0054,0;4.7795,2.7952,0;5.6758,1.2954,0;4.3815,-.9915,0;3.4689,3.5368,0;8.2101,1.9547,0;8.5268,2.5145,0;9.904,.1689,0;9.2608,.1651,0;9.2436,2.935,0;9.8856,2.9416,0;10.9391,1.1473,0;10.6205,.5899,0;7.5964,.9709,0;8.1027,.1086,0;7.2404,-.3977,0;6.734,.4646,0;
Duplicates	CHEMBL5194349_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194349_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194349_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194349_p0.sdf