CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199631_p7 (2542612)

Formula C₂₂H₂₈N₅O₄

MW 426.49

InChIKey BMGFCEIOJGMOJB-FDODMNPRNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 9

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.14

logP 3.4223

PSA 105.82

MR 122.552

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.2901

PM7_Total_Energy_ev -5186.10152

PM7_Electronic_Energy_ev -45981.69535

PM7_Dipole_Debye 5.08707

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.02

PM7_LUMO_Energy_ev -3.788

PM7_COSMO_Area_square_ang 421.11

PM7_COSMO_Volue_cubic_ang 495.63

PM7_Electron_Affinity_ev 3.788

PM7_Ionization_Energy_ev 11.02

PM7_Energy_Gap_ev 7.232

PM7_Global_Hardness_ev 3.616

PM7_Global_Softness_ev 0.27654867256637167

PM7_Chemical_Potential_ev -7.404

PM7_Electronigativity_ev 7.404

PM7_Back_Donation_Energy_ev -0.904

PM7_Electrophilicity_ev 7.580090707964602

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

SMILES c1cc(cc2c1-c3[nH+]c(cn3CCO2)N4C(=O)OCC4C(C)C)N5CCCC5C(=O)N

Canonical_SMILES CC([C@@H]1COC(=O)N1c1cn2c([nH]1)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)/p+1/fC22H28N5O4/h24H,23H2/q+1

InChI_3D 1S/C22H28N5O4/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/h5-6,10-11,13,16-17,24H,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:59cCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:4.9007,-1.8372,0;5.8934,-1.9577,0;5.6847,-3.6772,0;1.7183,-2.3677,0;4.3,-2.6366,0;6.2854,-2.8777,0;4.692,-3.5566,0;2.0284,-1.417,0;3.3363,-2.3695,0;1.3131,.9519,0;8.2874,-5.5464,0;8.8694,-2.6846,0;8.7502,-3.679,0;2.4806,-3.9553,0;7.9608,-2.267,0;3.233,-4.6141,0;-.3065,.9519,0;7.768,-3.8753,0;;-.891,-1.0983,0;.2073,-1.9892,0;.1036,-.9946,0;3.0284,-1.4181,0;2.5266,-2.9564,0;7.2781,-2.9982,0;1.0014,0,0;7.6088,-6.2809,0;2.2646,1.2597,0;9.2628,-5.7669,0;4.2171,-4.4367,0;.5007,1.5426,0;4.7047,-1.3772,0;6.1938,-1.558,0;5.8807,-4.1371,0;1.2426,-2.5216,0;9.357,-2.7952,0;9.03,-2.2111,0;8.796,-4.1769,0;9.2501,-3.6858,0;1.9988,-3.8217,0;2.2432,-4.3953,0;8.2168,-1.8375,0;7.561,-1.9667,0;2.8281,-4.9075,0;3.4289,-5.0741,0;-.7634,.7488,0;-.5571,1.3846,0;7.3085,-4.0725,0;-.4893,-.1031,0;-.8391,-1.5956,0;-.9428,-.601,0;-1.3883,-1.1501,0;.7046,-1.9374,0;-.29,-2.0411,0;.2591,-2.4865,0;.601,-.9428,0;7.7572,-6.7584,0;7.1211,-6.1707,0;3.3228,-1.0139,0;

Duplicates CHEMBL5199631_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199631_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199631_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199631_p7.sdf

Formula	C₂₂H₂₈N₅O₄
MW	426.49
InChIKey	BMGFCEIOJGMOJB-FDODMNPRNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	9
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.14
logP	3.4223
PSA	105.82
MR	122.552
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.2901
PM7_Total_Energy_ev	-5186.10152
PM7_Electronic_Energy_ev	-45981.69535
PM7_Dipole_Debye	5.08707
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.02
PM7_LUMO_Energy_ev	-3.788
PM7_COSMO_Area_square_ang	421.11
PM7_COSMO_Volue_cubic_ang	495.63
PM7_Electron_Affinity_ev	3.788
PM7_Ionization_Energy_ev	11.02
PM7_Energy_Gap_ev	7.232
PM7_Global_Hardness_ev	3.616
PM7_Global_Softness_ev	0.27654867256637167
PM7_Chemical_Potential_ev	-7.404
PM7_Electronigativity_ev	7.404
PM7_Back_Donation_Energy_ev	-0.904
PM7_Electrophilicity_ev	7.580090707964602
OPENEYE_Name	(2~{S})-1-[2-[(4~{R})-4-isopropyl-2-oxo-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-1-ium-9-yl]pyrrolidine-2-carboxamide
SMILES	c1cc(cc2c1-c3[nH+]c(cn3CCO2)N4C(=O)OCC4C(C)C)N5CCCC5C(=O)N
Canonical_SMILES	CC([C@@H]1COC(=O)N1c1cn2c([nH]1)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)/p+1/fC22H28N5O4/h24H,23H2/q+1
InChI_3D	1S/C22H28N5O4/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/h5-6,10-11,13,16-17,24H,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:59cCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:4.9007,-1.8372,0;5.8934,-1.9577,0;5.6847,-3.6772,0;1.7183,-2.3677,0;4.3,-2.6366,0;6.2854,-2.8777,0;4.692,-3.5566,0;2.0284,-1.417,0;3.3363,-2.3695,0;1.3131,.9519,0;8.2874,-5.5464,0;8.8694,-2.6846,0;8.7502,-3.679,0;2.4806,-3.9553,0;7.9608,-2.267,0;3.233,-4.6141,0;-.3065,.9519,0;7.768,-3.8753,0;;-.891,-1.0983,0;.2073,-1.9892,0;.1036,-.9946,0;3.0284,-1.4181,0;2.5266,-2.9564,0;7.2781,-2.9982,0;1.0014,0,0;7.6088,-6.2809,0;2.2646,1.2597,0;9.2628,-5.7669,0;4.2171,-4.4367,0;.5007,1.5426,0;4.7047,-1.3772,0;6.1938,-1.558,0;5.8807,-4.1371,0;1.2426,-2.5216,0;9.357,-2.7952,0;9.03,-2.2111,0;8.796,-4.1769,0;9.2501,-3.6858,0;1.9988,-3.8217,0;2.2432,-4.3953,0;8.2168,-1.8375,0;7.561,-1.9667,0;2.8281,-4.9075,0;3.4289,-5.0741,0;-.7634,.7488,0;-.5571,1.3846,0;7.3085,-4.0725,0;-.4893,-.1031,0;-.8391,-1.5956,0;-.9428,-.601,0;-1.3883,-1.1501,0;.7046,-1.9374,0;-.29,-2.0411,0;.2591,-2.4865,0;.601,-.9428,0;7.7572,-6.7584,0;7.1211,-6.1707,0;3.3228,-1.0139,0;
Duplicates	CHEMBL5199631_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199631_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199631_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199631_p7.sdf