CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199631_p0 (2542611)

Formula C₂₂H₂₇N₅O₄

MW 425.49

InChIKey BMGFCEIOJGMOJB-TWSYTRIPNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 9

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.47

logP 3.2081

PSA 102.92

MR 121.589

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.20116

PM7_Total_Energy_ev -5178.33323

PM7_Electronic_Energy_ev -45427.6817

PM7_Dipole_Debye 4.32327

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.062

PM7_LUMO_Energy_ev -0.083

PM7_COSMO_Area_square_ang 419.4

PM7_COSMO_Volue_cubic_ang 495.79

PM7_Electron_Affinity_ev 0.083

PM7_Ionization_Energy_ev 8.062

PM7_Energy_Gap_ev 7.979

PM7_Global_Hardness_ev 3.9895

PM7_Global_Softness_ev 0.25065797719012406

PM7_Chemical_Potential_ev -4.0725

PM7_Electronigativity_ev 4.0725

PM7_Back_Donation_Energy_ev -0.997375

PM7_Electrophilicity_ev 2.078613391402431

OPENEYE_Name (2~{S})-1-[2-[(4~{R})-4-isopropyl-2-oxo-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrrolidine-2-carboxamide

SMILES c1cc(cc2c1-c3nc(cn3CCO2)N4C(=O)OCC4C(C)C)N5CCCC5C(=O)N

Canonical_SMILES CC([C@@H]1COC(=O)N1c1cn2c(n1)c1ccc(cc1OCC2)N1CCC[C@H]1C(=O)N)C

InChI 1/C22H27N5O4/c1-13(2)17-12-31-22(29)27(17)19-11-25-8-9-30-18-10-14(5-6-15(18)21(25)24-19)26-7-3-4-16(26)20(23)28/h5-6,10-11,13,16-17H,3-4,7-9,12H2,1-2H3,(H2,23,28)/f/h23H2

InChI_3D 1S/C22H27N5O4/c1-13(2)17-12-31-22(29)27(17)19-11-25-8-9-30-18-10-14(5-6-15(18)21(25)24-19)26-7-3-4-16(26)20(23)28/h5-6,10-11,13,16-17H,3-4,7-9,12H2,1-2H3,(H2,23,28)/t16-,17-/m0/s1

AuxInfo 1/1/N:20,21,12,13,2,1,15,14,16,3,4,17,22,6,5,18,19,7,8,11,9,10,27,23,24,25,26,29,28,30,31/E:(1,2)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4;s5;;;;s12;;s12;s14;;s11s13;s17;;;s19s20s21;s8d9;s4s9s14;s6s15s18;s8s10s19;s11;d10;d11;s7s16;s10s17;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s27;s27;/rC:1.5339,-4.2774,0;1.3396,-5.2584,0;3.0386,-5.595,0;3.0284,-1.4181,0;2.4806,-3.9553,0;2.0919,-5.9172,0;3.233,-4.6141,0;2.0284,-1.417,0;2.5266,-2.9564,0;1.3131,.9519,0;-.719,-7.7141,0;2.0914,-8.5083,0;1.1087,-8.3151,0;4.3,-2.6366,0;2.5757,-7.6335,0;4.692,-3.5566,0;-.3065,.9519,0;.9863,-7.3211,0;;-.8132,-1.8442,0;.285,-2.7352,0;.1814,-1.7406,0;1.7183,-2.3677,0;3.3363,-2.3695,0;1.8975,-6.8981,0;1.0014,0,0;-1.4007,-6.9825,0;2.2646,1.2597,0;-1.0117,-8.6703,0;4.2171,-4.4367,0;.5007,1.5426,0;1.1578,-3.948,0;.8662,-5.4194,0;3.4147,-5.9244,0;3.3228,-1.0139,0;1.9446,-8.9863,0;2.5516,-8.7038,0;.6087,-8.3236,0;1.0644,-8.8132,0;4.323,-2.1372,0;4.7921,-2.5479,0;2.9848,-7.9209,0;2.9051,-7.2573,0;5.0968,-3.2632,0;5.0681,-3.886,0;-.7634,.7488,0;-.5571,1.3846,0;.824,-6.8482,0;-.4893,-.1031,0;-.7614,-2.3415,0;-.8651,-1.3469,0;-1.3105,-1.896,0;.7823,-2.6834,0;-.2123,-2.787,0;.3369,-3.2325,0;.6787,-1.6888,0;-1.8879,-7.0948,0;-1.2543,-6.5044,0;

Duplicates CHEMBL5199631_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199631_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199631_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199631_p0.sdf

Formula	C₂₂H₂₇N₅O₄
MW	425.49
InChIKey	BMGFCEIOJGMOJB-TWSYTRIPNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	9
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.47
logP	3.2081
PSA	102.92
MR	121.589
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.20116
PM7_Total_Energy_ev	-5178.33323
PM7_Electronic_Energy_ev	-45427.6817
PM7_Dipole_Debye	4.32327
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.062
PM7_LUMO_Energy_ev	-0.083
PM7_COSMO_Area_square_ang	419.4
PM7_COSMO_Volue_cubic_ang	495.79
PM7_Electron_Affinity_ev	0.083
PM7_Ionization_Energy_ev	8.062
PM7_Energy_Gap_ev	7.979
PM7_Global_Hardness_ev	3.9895
PM7_Global_Softness_ev	0.25065797719012406
PM7_Chemical_Potential_ev	-4.0725
PM7_Electronigativity_ev	4.0725
PM7_Back_Donation_Energy_ev	-0.997375
PM7_Electrophilicity_ev	2.078613391402431
OPENEYE_Name	(2~{S})-1-[2-[(4~{R})-4-isopropyl-2-oxo-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrrolidine-2-carboxamide
SMILES	c1cc(cc2c1-c3nc(cn3CCO2)N4C(=O)OCC4C(C)C)N5CCCC5C(=O)N
Canonical_SMILES	CC([C@@H]1COC(=O)N1c1cn2c(n1)c1ccc(cc1OCC2)N1CCC[C@H]1C(=O)N)C
InChI	1/C22H27N5O4/c1-13(2)17-12-31-22(29)27(17)19-11-25-8-9-30-18-10-14(5-6-15(18)21(25)24-19)26-7-3-4-16(26)20(23)28/h5-6,10-11,13,16-17H,3-4,7-9,12H2,1-2H3,(H2,23,28)/f/h23H2
InChI_3D	1S/C22H27N5O4/c1-13(2)17-12-31-22(29)27(17)19-11-25-8-9-30-18-10-14(5-6-15(18)21(25)24-19)26-7-3-4-16(26)20(23)28/h5-6,10-11,13,16-17H,3-4,7-9,12H2,1-2H3,(H2,23,28)/t16-,17-/m0/s1
AuxInfo	1/1/N:20,21,12,13,2,1,15,14,16,3,4,17,22,6,5,18,19,7,8,11,9,10,27,23,24,25,26,29,28,30,31/E:(1,2)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4;s5;;;;s12;;s12;s14;;s11s13;s17;;;s19s20s21;s8d9;s4s9s14;s6s15s18;s8s10s19;s11;d10;d11;s7s16;s10s17;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s27;s27;/rC:1.5339,-4.2774,0;1.3396,-5.2584,0;3.0386,-5.595,0;3.0284,-1.4181,0;2.4806,-3.9553,0;2.0919,-5.9172,0;3.233,-4.6141,0;2.0284,-1.417,0;2.5266,-2.9564,0;1.3131,.9519,0;-.719,-7.7141,0;2.0914,-8.5083,0;1.1087,-8.3151,0;4.3,-2.6366,0;2.5757,-7.6335,0;4.692,-3.5566,0;-.3065,.9519,0;.9863,-7.3211,0;;-.8132,-1.8442,0;.285,-2.7352,0;.1814,-1.7406,0;1.7183,-2.3677,0;3.3363,-2.3695,0;1.8975,-6.8981,0;1.0014,0,0;-1.4007,-6.9825,0;2.2646,1.2597,0;-1.0117,-8.6703,0;4.2171,-4.4367,0;.5007,1.5426,0;1.1578,-3.948,0;.8662,-5.4194,0;3.4147,-5.9244,0;3.3228,-1.0139,0;1.9446,-8.9863,0;2.5516,-8.7038,0;.6087,-8.3236,0;1.0644,-8.8132,0;4.323,-2.1372,0;4.7921,-2.5479,0;2.9848,-7.9209,0;2.9051,-7.2573,0;5.0968,-3.2632,0;5.0681,-3.886,0;-.7634,.7488,0;-.5571,1.3846,0;.824,-6.8482,0;-.4893,-.1031,0;-.7614,-2.3415,0;-.8651,-1.3469,0;-1.3105,-1.896,0;.7823,-2.6834,0;-.2123,-2.787,0;.3369,-3.2325,0;.6787,-1.6888,0;-1.8879,-7.0948,0;-1.2543,-6.5044,0;
Duplicates	CHEMBL5199631_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199631_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199631_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199631_p0.sdf