CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194349_p7 (2536961)

Formula C₂₂H₂₁N₂O₃

MW 361.42

InChIKey PVZNAGOIKGNGJW-ZQQWGDSTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 52

Rotat_Bonds 4

Unbranched_Chain 3

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 1.99

logP 3.3093

PSA 52.86

MR 107.883

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 127.80767

PM7_Total_Energy_ev -4235.83682

PM7_Electronic_Energy_ev -33312.50449

PM7_Dipole_Debye 21.65937

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.994

PM7_LUMO_Energy_ev -4.364

PM7_COSMO_Area_square_ang 374.74

PM7_COSMO_Volue_cubic_ang 420.53

PM7_Electron_Affinity_ev 4.364

PM7_Ionization_Energy_ev 10.994

PM7_Energy_Gap_ev 6.63

PM7_Global_Hardness_ev 3.315

PM7_Global_Softness_ev 0.30165912518853694

PM7_Chemical_Potential_ev -7.679

PM7_Electronigativity_ev 7.679

PM7_Back_Donation_Energy_ev -0.82875

PM7_Electrophilicity_ev 8.893973001508297

OPENEYE_Name 11-(2-morpholin-4-ium-4-ylethoxy)-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)OCC[NH+]5CCOCC5

Canonical_SMILES O=C1c2ccccc2c2c3c1cc(OCC[NH+]1CCOCC1)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/p+1/fC22H21N2O3/h24H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHH/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;s24;/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;9.9929,2.199,0;9.7057,.4879,0;10.9842,2.0326,0;10.6971,.3216,0;7.8496,.5398,0;6.9872,.0335,0;2.604,2.5267,0;9.3587,1.4258,0;2.6275,-1.4979,0;11.3413,1.0931,0;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;9.5573,2.4446,0;10.1595,2.6704,0;9.7094,-.0121,0;9.2139,.398,0;10.9791,2.5326,0;11.4755,2.1255,0;11.1312,.0735,0;10.529,-.1493,0;7.5964,.9709,0;8.1027,.1086,0;7.2404,-.3977,0;6.734,.4646,0;9.0338,1.8058,0;

Duplicates CHEMBL5194349_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194349_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194349_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194349_p7.sdf

Formula	C₂₂H₂₁N₂O₃
MW	361.42
InChIKey	PVZNAGOIKGNGJW-ZQQWGDSTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	52
Rotat_Bonds	4
Unbranched_Chain	3
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	1.99
logP	3.3093
PSA	52.86
MR	107.883
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	127.80767
PM7_Total_Energy_ev	-4235.83682
PM7_Electronic_Energy_ev	-33312.50449
PM7_Dipole_Debye	21.65937
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.994
PM7_LUMO_Energy_ev	-4.364
PM7_COSMO_Area_square_ang	374.74
PM7_COSMO_Volue_cubic_ang	420.53
PM7_Electron_Affinity_ev	4.364
PM7_Ionization_Energy_ev	10.994
PM7_Energy_Gap_ev	6.63
PM7_Global_Hardness_ev	3.315
PM7_Global_Softness_ev	0.30165912518853694
PM7_Chemical_Potential_ev	-7.679
PM7_Electronigativity_ev	7.679
PM7_Back_Donation_Energy_ev	-0.82875
PM7_Electrophilicity_ev	8.893973001508297
OPENEYE_Name	11-(2-morpholin-4-ium-4-ylethoxy)-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)OCC[NH+]5CCOCC5
Canonical_SMILES	O=C1c2ccccc2c2c3c1cc(OCC[NH+]1CCOCC1)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/p+1/fC22H21N2O3/h24H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHH/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;s24;/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;9.9929,2.199,0;9.7057,.4879,0;10.9842,2.0326,0;10.6971,.3216,0;7.8496,.5398,0;6.9872,.0335,0;2.604,2.5267,0;9.3587,1.4258,0;2.6275,-1.4979,0;11.3413,1.0931,0;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;9.5573,2.4446,0;10.1595,2.6704,0;9.7094,-.0121,0;9.2139,.398,0;10.9791,2.5326,0;11.4755,2.1255,0;11.1312,.0735,0;10.529,-.1493,0;7.5964,.9709,0;8.1027,.1086,0;7.2404,-.3977,0;6.734,.4646,0;9.0338,1.8058,0;
Duplicates	CHEMBL5194349_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194349_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194349_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194349_p7.sdf