CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112326_m2_s0 (13499)

Formula C₁₆H₂₂NO₅

MW 308.35

InChIKey RXZMSHHTYLYWEZ-NLQDAFEUNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 45

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.54

logP 0.6716

PSA 98.07

MR 83.3164

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -226.62368

PM7_Total_Energy_ev -3926.33556

PM7_Electronic_Energy_ev -29886.11988

PM7_Dipole_Debye 13.48465

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.356

PM7_LUMO_Energy_ev 3.49

PM7_COSMO_Area_square_ang 314.06

PM7_COSMO_Volue_cubic_ang 371.09

PM7_Electron_Affinity_ev -3.49

PM7_Ionization_Energy_ev 5.356

PM7_Energy_Gap_ev 8.846

PM7_Global_Hardness_ev 4.423

PM7_Global_Softness_ev 0.22609088853719195

PM7_Chemical_Potential_ev -0.933

PM7_Electronigativity_ev 0.933

PM7_Back_Donation_Energy_ev -1.10575

PM7_Electrophilicity_ev 0.09840481573592584

OPENEYE_Name (4~{S},5~{R},6~{S})-3-[(~{R})-cyclopentyl(hydroxy)methyl]-6-[(1~{R})-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

SMILES C1(=C(C(C2N1C(=O)C2C(C)O)C)C(C3CCCC3)O)C(=O)[O-]

Canonical_SMILES C[C@H]([C@H]1C(=O)N2[C@@H]1[C@@H](C)C(=C2C(=O)O)[C@@H](C1CCCC1)O)O

InChI 1/C16H23NO5/c1-7-10(14(19)9-5-3-4-6-9)13(16(21)22)17-12(7)11(8(2)18)15(17)20/h7-9,11-12,14,18-19H,3-6H2,1-2H3,(H,21,22)/p-1/fC16H22NO5/q-1

InChI_3D 1S/C16H23NO5/c1-7-10(14(19)9-5-3-4-6-9)13(16(21)22)17-12(7)11(8(2)18)15(17)20/h7-9,11-12,14,18-19H,3-6H2,1-2H3,(H,21,22)/t7-,8+,11+,12+,14+/m0/s1

AuxInfo 1/1/N:13,14,5,6,7,8,9,16,11,2,10,12,1,15,3,4,17,22,21,19,18,20/E:(3,4)(5,6)(21,22)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCNO-OOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;s5;s5;s6;s2;s3;s7s8;s9s10;s9;;s2s11;s10s14;s1s3s12;s4;d3;d4;s15;s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s21;s22;/rC:-.5881,-.8091,0;;-2.5392,-.4999,0;-.2793,-1.7602,0;3.5584,-1.4015,0;4.2299,-.6583,0;2.6433,-.9947,0;3.7276,.2115,0;-.5878,.8091,0;-2.5392,.5002,0;2.75,-.0003,0;-1.5391,.5002,0;-1.2994,2.4079,0;-4.5392,.5002,0;1,-.0001,0;-3.5392,.5002,0;-1.5392,-.4999,0;.6989,-1.9683,0;-3.2463,-1.207,0;-.9485,-2.5032,0;1.0001,.9999,0;-3.5392,-.4998,0;3.9626,-1.6958,0;3.3083,-1.8344,0;4.6346,-.3646,0;4.5641,-1.0303,0;2.4886,-1.4701,0;2.1544,-.8901,0;3.5718,.6866,0;4.1841,.4155,0;-.1548,1.0591,0;-2.5392,1.0002,0;2.6968,.4968,0;-1.1346,.2062,0;-.8426,2.6112,0;-1.7562,2.2046,0;-1.5027,2.8647,0;-4.5392,.0002,0;-4.5392,1.0002,0;-5.0392,.5002,0;.9999,-.5001,0;-3.5392,1.0002,0;1.4332,1.2498,0;-3.9722,-.7498,0;

Duplicates CHEMBL112326_m2_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112326_m2_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112326_m2_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112326_m2_s0.sdf

Formula	C₁₆H₂₂NO₅
MW	308.35
InChIKey	RXZMSHHTYLYWEZ-NLQDAFEUNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	45
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.54
logP	0.6716
PSA	98.07
MR	83.3164
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-226.62368
PM7_Total_Energy_ev	-3926.33556
PM7_Electronic_Energy_ev	-29886.11988
PM7_Dipole_Debye	13.48465
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.356
PM7_LUMO_Energy_ev	3.49
PM7_COSMO_Area_square_ang	314.06
PM7_COSMO_Volue_cubic_ang	371.09
PM7_Electron_Affinity_ev	-3.49
PM7_Ionization_Energy_ev	5.356
PM7_Energy_Gap_ev	8.846
PM7_Global_Hardness_ev	4.423
PM7_Global_Softness_ev	0.22609088853719195
PM7_Chemical_Potential_ev	-0.933
PM7_Electronigativity_ev	0.933
PM7_Back_Donation_Energy_ev	-1.10575
PM7_Electrophilicity_ev	0.09840481573592584
OPENEYE_Name	(4~{S},5~{R},6~{S})-3-[(~{R})-cyclopentyl(hydroxy)methyl]-6-[(1~{R})-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILES	C1(=C(C(C2N1C(=O)C2C(C)O)C)C(C3CCCC3)O)C(=O)[O-]
Canonical_SMILES	C[C@H]([C@H]1C(=O)N2[C@@H]1[C@@H](C)C(=C2C(=O)O)[C@@H](C1CCCC1)O)O
InChI	1/C16H23NO5/c1-7-10(14(19)9-5-3-4-6-9)13(16(21)22)17-12(7)11(8(2)18)15(17)20/h7-9,11-12,14,18-19H,3-6H2,1-2H3,(H,21,22)/p-1/fC16H22NO5/q-1
InChI_3D	1S/C16H23NO5/c1-7-10(14(19)9-5-3-4-6-9)13(16(21)22)17-12(7)11(8(2)18)15(17)20/h7-9,11-12,14,18-19H,3-6H2,1-2H3,(H,21,22)/t7-,8+,11+,12+,14+/m0/s1
AuxInfo	1/1/N:13,14,5,6,7,8,9,16,11,2,10,12,1,15,3,4,17,22,21,19,18,20/E:(3,4)(5,6)(21,22)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCNO-OOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;s5;s5;s6;s2;s3;s7s8;s9s10;s9;;s2s11;s10s14;s1s3s12;s4;d3;d4;s15;s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s21;s22;/rC:-.5881,-.8091,0;;-2.5392,-.4999,0;-.2793,-1.7602,0;3.5584,-1.4015,0;4.2299,-.6583,0;2.6433,-.9947,0;3.7276,.2115,0;-.5878,.8091,0;-2.5392,.5002,0;2.75,-.0003,0;-1.5391,.5002,0;-1.2994,2.4079,0;-4.5392,.5002,0;1,-.0001,0;-3.5392,.5002,0;-1.5392,-.4999,0;.6989,-1.9683,0;-3.2463,-1.207,0;-.9485,-2.5032,0;1.0001,.9999,0;-3.5392,-.4998,0;3.9626,-1.6958,0;3.3083,-1.8344,0;4.6346,-.3646,0;4.5641,-1.0303,0;2.4886,-1.4701,0;2.1544,-.8901,0;3.5718,.6866,0;4.1841,.4155,0;-.1548,1.0591,0;-2.5392,1.0002,0;2.6968,.4968,0;-1.1346,.2062,0;-.8426,2.6112,0;-1.7562,2.2046,0;-1.5027,2.8647,0;-4.5392,.0002,0;-4.5392,1.0002,0;-5.0392,.5002,0;.9999,-.5001,0;-3.5392,1.0002,0;1.4332,1.2498,0;-3.9722,-.7498,0;
Duplicates	CHEMBL112326_m2_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112326_m2_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112326_m2_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112326_m2_s0.sdf