CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186065_t1 (2527891)

Formula C₂₂H₃₂N₂O₆

MW 420.5

InChIKey ULKBJFKRSMGTJS-TWSYTRIPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 63

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.33

logP 1.9383

PSA 142.58

MR 113.131

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -213.00333

PM7_Total_Energy_ev -5277.31991

PM7_Electronic_Energy_ev -48514.43967

PM7_Dipole_Debye 4.66342

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.337

PM7_LUMO_Energy_ev -1.313

PM7_COSMO_Area_square_ang 409.1

PM7_COSMO_Volue_cubic_ang 537.21

PM7_Electron_Affinity_ev 1.313

PM7_Ionization_Energy_ev 9.337

PM7_Energy_Gap_ev 8.024

PM7_Global_Hardness_ev 4.012

PM7_Global_Softness_ev 0.24925224327018944

PM7_Chemical_Potential_ev -5.325

PM7_Electronigativity_ev 5.325

PM7_Back_Donation_Energy_ev -1.003

PM7_Electrophilicity_ev 3.5338515702891327

OPENEYE_Name (~{N}~{E},2~{E},4~{S},6~{R})-~{N}-[(1~{R},5~{R},6~{S})-5-(3-amino-3-oxo-propyl)-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]heptan-3-ylidene]-2-(hydroxymethyl)-4,6,8-trimethyl-nona-2,7-dienamide

SMILES C1C(=NC(=O)C(=CC(C)CC(C=C(C)C)C)CO)C(=O)C2C(C1(CCC(=O)N)O)O2

Canonical_SMILES OC/C(=C[C@H](C[C@H](C=C(C)C)C)C)/C(=O)/N=C/1C[C@](O)(CCC(=O)N)[C@@H]2[C@H](C1=O)O2

InChI 1/C22H32N2O6/c1-12(2)7-13(3)8-14(4)9-15(11-25)21(28)24-16-10-22(29,6-5-17(23)26)20-19(30-20)18(16)27/h7,9,13-14,19-20,25,29H,5-6,8,10-11H2,1-4H3,(H2,23,26)/f/h23H2

InChI_3D 1S/C22H32N2O6/c1-12(2)7-13(3)8-14(4)9-15(11-25)21(28)24-16-10-22(29,6-5-17(23)26)20-19(30-20)18(16)27/h7,9,13-14,19-20,25,29H,5-6,8,10-11H2,1-4H3,(H2,23,26)/b15-9+,24-16+/t13-,14-,19-,20-,22+/m0/s1

AuxInfo 1/1/N:13,14,16,15,18,19,5,20,4,1,17,7,22,21,6,2,9,3,10,11,8,12,23,24,30,27,25,26,29,28/E:(1,2)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;;w4;d5;s6;;s3;s10;s1s11;s7;s7;;;s6;s9;s12s18;;s4s15s20;s5s16s20;s9;w2s8;d3;d8;d9;s10s11;s12;s17;s1;s1;s4;s5;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s29;s30;/rC:;0,-1.0052,0;.8675,-1.5027,0;-1.7277,-4.0077,0;-.9917,-6.7387,0;-1.7291,-3.0077,0;-.9902,-7.7387,0;-.8638,-2.5065,0;-1.5486,3.3756,0;1.735,-1.0009,0;1.735,0,0;.8675,.5077,0;-.1235,-8.2374,0;-1.8555,-8.24,0;-.3622,-3.6397,0;-2.3572,-7.1067,0;-2.5959,-2.509,0;-.9043,2.6108,0;-.26,1.8461,0;-1.3597,-5.3732,0;-.8609,-4.5065,0;-1.8584,-6.24,0;-2.5331,3.2,0;-.8653,-1.5065,0;.8694,-2.5027,0;.0029,-3.0052,0;-1.2084,4.316,0;2.6018,-.5004,0;1.995,1.8461,0;-3.4626,-2.0102,0;-.4922,-.0878,0;-.1729,.4692,0;-2.1603,-4.2583,0;-.559,-6.4881,0;1.9852,-1.4338,0;1.9863,.4323,0;.1259,-7.8041,0;-.3728,-8.6708,0;.3099,-8.4868,0;-2.1062,-7.8073,0;-1.6049,-8.6726,0;-2.2882,-8.4906,0;-.7956,-3.3903,0;.0712,-3.8891,0;-.1128,-3.2063,0;-2.7905,-6.8573,0;-1.9238,-7.3561,0;-2.6065,-7.5401,0;-2.3465,-2.0756,0;-2.8453,-2.9423,0;-.5219,2.933,0;-1.2867,2.2887,0;-.6424,1.5239,0;.1224,2.1682,0;-.9263,-5.6226,0;-1.7931,-5.1238,0;-.4276,-4.7558,0;-2.2918,-5.9906,0;-2.7031,2.7299,0;-2.8552,3.5824,0;1.8249,2.3162,0;-3.4634,-1.5102,0;

Duplicates CHEMBL5186065_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186065_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186065_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186065_t1.sdf

Formula	C₂₂H₃₂N₂O₆
MW	420.5
InChIKey	ULKBJFKRSMGTJS-TWSYTRIPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	63
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.33
logP	1.9383
PSA	142.58
MR	113.131
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-213.00333
PM7_Total_Energy_ev	-5277.31991
PM7_Electronic_Energy_ev	-48514.43967
PM7_Dipole_Debye	4.66342
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.337
PM7_LUMO_Energy_ev	-1.313
PM7_COSMO_Area_square_ang	409.1
PM7_COSMO_Volue_cubic_ang	537.21
PM7_Electron_Affinity_ev	1.313
PM7_Ionization_Energy_ev	9.337
PM7_Energy_Gap_ev	8.024
PM7_Global_Hardness_ev	4.012
PM7_Global_Softness_ev	0.24925224327018944
PM7_Chemical_Potential_ev	-5.325
PM7_Electronigativity_ev	5.325
PM7_Back_Donation_Energy_ev	-1.003
PM7_Electrophilicity_ev	3.5338515702891327
OPENEYE_Name	(~{N}~{E},2~{E},4~{S},6~{R})-~{N}-[(1~{R},5~{R},6~{S})-5-(3-amino-3-oxo-propyl)-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]heptan-3-ylidene]-2-(hydroxymethyl)-4,6,8-trimethyl-nona-2,7-dienamide
SMILES	C1C(=NC(=O)C(=CC(C)CC(C=C(C)C)C)CO)C(=O)C2C(C1(CCC(=O)N)O)O2
Canonical_SMILES	OC/C(=C[C@H](C[C@H](C=C(C)C)C)C)/C(=O)/N=C/1C[C@](O)(CCC(=O)N)[C@@H]2[C@H](C1=O)O2
InChI	1/C22H32N2O6/c1-12(2)7-13(3)8-14(4)9-15(11-25)21(28)24-16-10-22(29,6-5-17(23)26)20-19(30-20)18(16)27/h7,9,13-14,19-20,25,29H,5-6,8,10-11H2,1-4H3,(H2,23,26)/f/h23H2
InChI_3D	1S/C22H32N2O6/c1-12(2)7-13(3)8-14(4)9-15(11-25)21(28)24-16-10-22(29,6-5-17(23)26)20-19(30-20)18(16)27/h7,9,13-14,19-20,25,29H,5-6,8,10-11H2,1-4H3,(H2,23,26)/b15-9+,24-16+/t13-,14-,19-,20-,22+/m0/s1
AuxInfo	1/1/N:13,14,16,15,18,19,5,20,4,1,17,7,22,21,6,2,9,3,10,11,8,12,23,24,30,27,25,26,29,28/E:(1,2)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;;w4;d5;s6;;s3;s10;s1s11;s7;s7;;;s6;s9;s12s18;;s4s15s20;s5s16s20;s9;w2s8;d3;d8;d9;s10s11;s12;s17;s1;s1;s4;s5;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s29;s30;/rC:;0,-1.0052,0;.8675,-1.5027,0;-1.7277,-4.0077,0;-.9917,-6.7387,0;-1.7291,-3.0077,0;-.9902,-7.7387,0;-.8638,-2.5065,0;-1.5486,3.3756,0;1.735,-1.0009,0;1.735,0,0;.8675,.5077,0;-.1235,-8.2374,0;-1.8555,-8.24,0;-.3622,-3.6397,0;-2.3572,-7.1067,0;-2.5959,-2.509,0;-.9043,2.6108,0;-.26,1.8461,0;-1.3597,-5.3732,0;-.8609,-4.5065,0;-1.8584,-6.24,0;-2.5331,3.2,0;-.8653,-1.5065,0;.8694,-2.5027,0;.0029,-3.0052,0;-1.2084,4.316,0;2.6018,-.5004,0;1.995,1.8461,0;-3.4626,-2.0102,0;-.4922,-.0878,0;-.1729,.4692,0;-2.1603,-4.2583,0;-.559,-6.4881,0;1.9852,-1.4338,0;1.9863,.4323,0;.1259,-7.8041,0;-.3728,-8.6708,0;.3099,-8.4868,0;-2.1062,-7.8073,0;-1.6049,-8.6726,0;-2.2882,-8.4906,0;-.7956,-3.3903,0;.0712,-3.8891,0;-.1128,-3.2063,0;-2.7905,-6.8573,0;-1.9238,-7.3561,0;-2.6065,-7.5401,0;-2.3465,-2.0756,0;-2.8453,-2.9423,0;-.5219,2.933,0;-1.2867,2.2887,0;-.6424,1.5239,0;.1224,2.1682,0;-.9263,-5.6226,0;-1.7931,-5.1238,0;-.4276,-4.7558,0;-2.2918,-5.9906,0;-2.7031,2.7299,0;-2.8552,3.5824,0;1.8249,2.3162,0;-3.4634,-1.5102,0;
Duplicates	CHEMBL5186065_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186065_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186065_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186065_t1.sdf