CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106222_p0 (6540)

Formula C₂₂H₁₉N₃O₄

MW 389.41

InChIKey DLFRNAHIHSXLLR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 29

Number_Rings 6

Number_Bonds 53

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.05

logP 2.0116

PSA 93.45

MR 109.85

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.20227

PM7_Total_Energy_ev -4697.56745

PM7_Electronic_Energy_ev -39084.20929

PM7_Dipole_Debye 9.37382

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.159

PM7_LUMO_Energy_ev -1.629

PM7_COSMO_Area_square_ang 367.34

PM7_COSMO_Volue_cubic_ang 429.33

PM7_Electron_Affinity_ev 1.629

PM7_Ionization_Energy_ev 9.159

PM7_Energy_Gap_ev 7.53

PM7_Global_Hardness_ev 3.765

PM7_Global_Softness_ev 0.2656042496679947

PM7_Chemical_Potential_ev -5.394

PM7_Electronigativity_ev 5.394

PM7_Back_Donation_Energy_ev -0.94125

PM7_Electrophilicity_ev 3.8639091633466136

OPENEYE_Name (10~{S})-10-ethyl-10-hydroxy-8-oxa-4,15,22-triazahexacyclo[14.7.1.0^{2,14}.0^{4,13}.0^{6,11}.0^{20,24}]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione

SMILES c1cc2c3c(c4c(nc3c1)-c5cc6c(c(=O)n5C4)COC(=O)C6(CC)O)CNC2

Canonical_SMILES CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4cccc5c4c(c3Cn1c2=O)CNC5

InChI 1/C22H19N3O4/c1-2-22(28)15-6-17-19-13(9-25(17)20(26)14(15)10-29-21(22)27)12-8-23-7-11-4-3-5-16(24-19)18(11)12/h3-6,23,28H,2,7-10H2,1H3

InChI_3D 1S/C22H19N3O4/c1-2-22(28)15-6-17-19-13(9-25(17)20(26)14(15)10-29-21(22)27)12-8-23-7-11-4-3-5-16(24-19)18(11)12/h3-6,23,28H,2,7-10H2,1H3/t22-/m0/s1

AuxInfo 1/0/N:21,22,1,2,3,10,16,17,18,19,5,6,7,13,12,8,11,4,9,14,15,20,24,23,25,26,27,29,28/rA:48cCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;s4;d6;d3s4;s7;;s9d10;s10;d12;s13;;s5;s6;s7;s13;s12s15;;s20s21;s8d9;s16s17;s11s14s18;d14;d15;s15s19;s20;s1;s2;s3;s10;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s21;s22;s22;s24;s29;/rC:8.7224,-.9862,0;8.7199,.0295,0;7.8431,-1.4934,0;6.9681,.0205,0;7.846,.5307,0;6.0826,.5285,0;5.2134,.0126,0;6.967,-.9905,0;5.2208,-1.0009,0;2.6036,-1.5043,0;3.4792,-1.0056,0;1.7369,-1.0055,0;1.7357,0,0;2.6011,.5067,0;0,-1.0055,0;7.8459,1.5509,0;6.0746,1.5467,0;4.3375,.517,0;.8679,.5079,0;.8679,-1.5031,0;2.1514,-3.0369,0;1.5096,-2.27,0;6.0972,-1.4985,0;6.9602,2.0589,0;3.4732,.0023,0;2.5984,1.5067,0;-.8653,-1.5068,0;;-.2559,-2.8446,0;9.1557,-1.2358,0;9.1522,.2807,0;7.8436,-1.9934,0;2.6025,-2.0043,0;8.016,2.0211,0;8.3384,1.4646,0;5.5827,1.4572,0;5.9021,2.016,0;4.0125,.897,0;4.6569,.9017,0;.5458,.8903,0;1.1901,.8903,0;2.5348,-2.7161,0;1.7679,-3.3578,0;2.4722,-3.4204,0;1.1262,-2.5909,0;1.8931,-1.9492,0;6.9593,2.5589,0;-.7484,-2.7582,0;

Duplicates CHEMBL106222_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106222_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106222_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106222_p0.sdf

Formula	C₂₂H₁₉N₃O₄
MW	389.41
InChIKey	DLFRNAHIHSXLLR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	29
Number_Rings	6
Number_Bonds	53
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.05
logP	2.0116
PSA	93.45
MR	109.85
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.20227
PM7_Total_Energy_ev	-4697.56745
PM7_Electronic_Energy_ev	-39084.20929
PM7_Dipole_Debye	9.37382
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.159
PM7_LUMO_Energy_ev	-1.629
PM7_COSMO_Area_square_ang	367.34
PM7_COSMO_Volue_cubic_ang	429.33
PM7_Electron_Affinity_ev	1.629
PM7_Ionization_Energy_ev	9.159
PM7_Energy_Gap_ev	7.53
PM7_Global_Hardness_ev	3.765
PM7_Global_Softness_ev	0.2656042496679947
PM7_Chemical_Potential_ev	-5.394
PM7_Electronigativity_ev	5.394
PM7_Back_Donation_Energy_ev	-0.94125
PM7_Electrophilicity_ev	3.8639091633466136
OPENEYE_Name	(10~{S})-10-ethyl-10-hydroxy-8-oxa-4,15,22-triazahexacyclo[14.7.1.0^{2,14}.0^{4,13}.0^{6,11}.0^{20,24}]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione
SMILES	c1cc2c3c(c4c(nc3c1)-c5cc6c(c(=O)n5C4)COC(=O)C6(CC)O)CNC2
Canonical_SMILES	CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4cccc5c4c(c3Cn1c2=O)CNC5
InChI	1/C22H19N3O4/c1-2-22(28)15-6-17-19-13(9-25(17)20(26)14(15)10-29-21(22)27)12-8-23-7-11-4-3-5-16(24-19)18(11)12/h3-6,23,28H,2,7-10H2,1H3
InChI_3D	1S/C22H19N3O4/c1-2-22(28)15-6-17-19-13(9-25(17)20(26)14(15)10-29-21(22)27)12-8-23-7-11-4-3-5-16(24-19)18(11)12/h3-6,23,28H,2,7-10H2,1H3/t22-/m0/s1
AuxInfo	1/0/N:21,22,1,2,3,10,16,17,18,19,5,6,7,13,12,8,11,4,9,14,15,20,24,23,25,26,27,29,28/rA:48cCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;s4;d6;d3s4;s7;;s9d10;s10;d12;s13;;s5;s6;s7;s13;s12s15;;s20s21;s8d9;s16s17;s11s14s18;d14;d15;s15s19;s20;s1;s2;s3;s10;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s21;s22;s22;s24;s29;/rC:8.7224,-.9862,0;8.7199,.0295,0;7.8431,-1.4934,0;6.9681,.0205,0;7.846,.5307,0;6.0826,.5285,0;5.2134,.0126,0;6.967,-.9905,0;5.2208,-1.0009,0;2.6036,-1.5043,0;3.4792,-1.0056,0;1.7369,-1.0055,0;1.7357,0,0;2.6011,.5067,0;0,-1.0055,0;7.8459,1.5509,0;6.0746,1.5467,0;4.3375,.517,0;.8679,.5079,0;.8679,-1.5031,0;2.1514,-3.0369,0;1.5096,-2.27,0;6.0972,-1.4985,0;6.9602,2.0589,0;3.4732,.0023,0;2.5984,1.5067,0;-.8653,-1.5068,0;;-.2559,-2.8446,0;9.1557,-1.2358,0;9.1522,.2807,0;7.8436,-1.9934,0;2.6025,-2.0043,0;8.016,2.0211,0;8.3384,1.4646,0;5.5827,1.4572,0;5.9021,2.016,0;4.0125,.897,0;4.6569,.9017,0;.5458,.8903,0;1.1901,.8903,0;2.5348,-2.7161,0;1.7679,-3.3578,0;2.4722,-3.4204,0;1.1262,-2.5909,0;1.8931,-1.9492,0;6.9593,2.5589,0;-.7484,-2.7582,0;
Duplicates	CHEMBL106222_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106222_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106222_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106222_p0.sdf