CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101548 (1636)

Formula C₂₆H₂₅N₃O₅

MW 459.5

InChIKey KTBQRELBFXJNFV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 65

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.98

logP 2.1621

PSA 106.58

MR 140.136

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.47788

PM7_Total_Energy_ev -5562.17824

PM7_Electronic_Energy_ev -51094.91236

PM7_Dipole_Debye 16.82525

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.865

PM7_LUMO_Energy_ev -1.261

PM7_COSMO_Area_square_ang 442.45

PM7_COSMO_Volue_cubic_ang 533.86

PM7_Electron_Affinity_ev 1.261

PM7_Ionization_Energy_ev 7.865

PM7_Energy_Gap_ev 6.604

PM7_Global_Hardness_ev 3.302

PM7_Global_Softness_ev 0.30284675953967294

PM7_Chemical_Potential_ev -4.563

PM7_Electronigativity_ev 4.563

PM7_Back_Donation_Energy_ev -0.8255

PM7_Electrophilicity_ev 3.152781496062992

OPENEYE_Name (5~{R},6~{S})-3-[4-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)dibenzofuran-2-yl]-6-[(1~{R})-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

SMILES c1ccc2c(c1)c3cc(cc(c3o2)C4=[N+](CCN4C)C)C5=C(N6C(=O)C(C6C5)C(C)O)C(=O)[O-]

Canonical_SMILES C[C@H]([C@H]1C(=O)N2[C@@H]1CC(=C2C(=O)O)c1cc(C2=[N](C)CCN2C)c2c(c1)c1ccccc1o2)O

InChI 1/C26H25N3O5/c1-13(30)21-19-12-16(22(26(32)33)29(19)25(21)31)14-10-17-15-6-4-5-7-20(15)34-23(17)18(11-14)24-27(2)8-9-28(24)3/h4-7,10-11,13,19,21,30H,8-9,12H2,1-3H3

InChI_3D 1S/C26H26N3O5/c1-13(30)21-19-12-16(22(26(32)33)29(19)25(21)31)14-10-17-15-6-4-5-7-20(15)34-23(17)18(11-14)24-27(2)8-9-28(24)3/h4-7,10-11,13,19,21,30H,8-9,12H2,1-3H3,(H,32,33)/t13-,19-,21-/m1/s1

AuxInfo 1/0/N:23,24,25,1,2,3,4,19,20,5,6,18,26,9,7,13,8,10,22,11,21,15,12,14,16,17,27,29,28,34,31,30,32,33/E:(2,3)(8,9)(27,28)(32,33)/CRV:28+1,32-1/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s7;s5d6;s6;d4s7;s8d10;s9;s10;d13;;s15;s13;;s19;s16;s18s21;;;;s21s23;s14s19s24;s15s16s22;d14s20s25;s17;d16;d17;s11s12;s26;s1;s2;s3;s4;s5;s6;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s34;/rC:4.6288,-3.2165,0;5.5501,-2.8114,0;3.8144,-2.6216,0;5.6571,-1.8114,0;2.257,-.8759,0;2.2576,.876,0;3.9287,-1.6245,0;3.264,-.8774,0;1.75,-.0002,0;3.2722,.8764,0;4.8501,-1.2193,0;3.7717,-.0012,0;;3.7747,1.741,0;-.5881,-.8091,0;-2.5392,-.4999,0;-.2793,-1.7602,0;-.5878,.8091,0;4.9834,2.8224,0;4.1182,3.3238,0;-2.5392,.5002,0;-1.5391,.5002,0;-4.5392,.5002,0;5.4379,1.0986,0;2.3928,2.8737,0;-3.5392,.5002,0;4.7711,1.8438,0;-1.5392,-.4999,0;3.3697,2.6602,0;.6989,-1.9683,0;-3.2463,-1.207,0;-.9485,-2.5032,0;4.7577,-.2201,0;-3.5392,-.4998,0;4.5747,-3.7136,0;5.9537,-3.1066,0;3.3564,-2.8222,0;6.1145,-1.6095,0;2.0069,-1.3089,0;2.0078,1.3091,0;-.7911,1.2659,0;-.1548,1.0591,0;5.4584,2.6663,0;5.1879,3.2787,0;4.4135,3.7272,0;3.7485,3.6604,0;-2.5392,1.0002,0;-1.6173,.9941,0;-4.5392,.0002,0;-4.5392,1.0002,0;-5.0392,.5002,0;5.0653,.7652,0;5.8105,1.432,0;5.7713,.726,0;2.4996,3.3622,0;2.286,2.3853,0;1.9043,2.9805,0;-3.5392,1.0002,0;-3.9722,-.7498,0;

Duplicates CHEMBL101548

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101548.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101548.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101548.sdf

Formula	C₂₆H₂₅N₃O₅
MW	459.5
InChIKey	KTBQRELBFXJNFV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	65
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.98
logP	2.1621
PSA	106.58
MR	140.136
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.47788
PM7_Total_Energy_ev	-5562.17824
PM7_Electronic_Energy_ev	-51094.91236
PM7_Dipole_Debye	16.82525
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.865
PM7_LUMO_Energy_ev	-1.261
PM7_COSMO_Area_square_ang	442.45
PM7_COSMO_Volue_cubic_ang	533.86
PM7_Electron_Affinity_ev	1.261
PM7_Ionization_Energy_ev	7.865
PM7_Energy_Gap_ev	6.604
PM7_Global_Hardness_ev	3.302
PM7_Global_Softness_ev	0.30284675953967294
PM7_Chemical_Potential_ev	-4.563
PM7_Electronigativity_ev	4.563
PM7_Back_Donation_Energy_ev	-0.8255
PM7_Electrophilicity_ev	3.152781496062992
OPENEYE_Name	(5~{R},6~{S})-3-[4-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)dibenzofuran-2-yl]-6-[(1~{R})-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILES	c1ccc2c(c1)c3cc(cc(c3o2)C4=[N+](CCN4C)C)C5=C(N6C(=O)C(C6C5)C(C)O)C(=O)[O-]
Canonical_SMILES	C[C@H]([C@H]1C(=O)N2[C@@H]1CC(=C2C(=O)O)c1cc(C2=[N](C)CCN2C)c2c(c1)c1ccccc1o2)O
InChI	1/C26H25N3O5/c1-13(30)21-19-12-16(22(26(32)33)29(19)25(21)31)14-10-17-15-6-4-5-7-20(15)34-23(17)18(11-14)24-27(2)8-9-28(24)3/h4-7,10-11,13,19,21,30H,8-9,12H2,1-3H3
InChI_3D	1S/C26H26N3O5/c1-13(30)21-19-12-16(22(26(32)33)29(19)25(21)31)14-10-17-15-6-4-5-7-20(15)34-23(17)18(11-14)24-27(2)8-9-28(24)3/h4-7,10-11,13,19,21,30H,8-9,12H2,1-3H3,(H,32,33)/t13-,19-,21-/m1/s1
AuxInfo	1/0/N:23,24,25,1,2,3,4,19,20,5,6,18,26,9,7,13,8,10,22,11,21,15,12,14,16,17,27,29,28,34,31,30,32,33/E:(2,3)(8,9)(27,28)(32,33)/CRV:28+1,32-1/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s7;s5d6;s6;d4s7;s8d10;s9;s10;d13;;s15;s13;;s19;s16;s18s21;;;;s21s23;s14s19s24;s15s16s22;d14s20s25;s17;d16;d17;s11s12;s26;s1;s2;s3;s4;s5;s6;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s34;/rC:4.6288,-3.2165,0;5.5501,-2.8114,0;3.8144,-2.6216,0;5.6571,-1.8114,0;2.257,-.8759,0;2.2576,.876,0;3.9287,-1.6245,0;3.264,-.8774,0;1.75,-.0002,0;3.2722,.8764,0;4.8501,-1.2193,0;3.7717,-.0012,0;;3.7747,1.741,0;-.5881,-.8091,0;-2.5392,-.4999,0;-.2793,-1.7602,0;-.5878,.8091,0;4.9834,2.8224,0;4.1182,3.3238,0;-2.5392,.5002,0;-1.5391,.5002,0;-4.5392,.5002,0;5.4379,1.0986,0;2.3928,2.8737,0;-3.5392,.5002,0;4.7711,1.8438,0;-1.5392,-.4999,0;3.3697,2.6602,0;.6989,-1.9683,0;-3.2463,-1.207,0;-.9485,-2.5032,0;4.7577,-.2201,0;-3.5392,-.4998,0;4.5747,-3.7136,0;5.9537,-3.1066,0;3.3564,-2.8222,0;6.1145,-1.6095,0;2.0069,-1.3089,0;2.0078,1.3091,0;-.7911,1.2659,0;-.1548,1.0591,0;5.4584,2.6663,0;5.1879,3.2787,0;4.4135,3.7272,0;3.7485,3.6604,0;-2.5392,1.0002,0;-1.6173,.9941,0;-4.5392,.0002,0;-4.5392,1.0002,0;-5.0392,.5002,0;5.0653,.7652,0;5.8105,1.432,0;5.7713,.726,0;2.4996,3.3622,0;2.286,2.3853,0;1.9043,2.9805,0;-3.5392,1.0002,0;-3.9722,-.7498,0;
Duplicates	CHEMBL101548
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101548.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101548.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101548.sdf