CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186065_t0 (2527890)

Formula C₂₂H₃₂N₂O₆

MW 420.5

InChIKey YFGUNGAVYCRLSI-ZGZFQTMPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 63

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.2

logP 1.9716

PSA 142.25

MR 111.774

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -220.66794

PM7_Total_Energy_ev -5277.88743

PM7_Electronic_Energy_ev -46355.47131

PM7_Dipole_Debye 4.98249

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.465

PM7_LUMO_Energy_ev -1.201

PM7_COSMO_Area_square_ang 440.91

PM7_COSMO_Volue_cubic_ang 535.03

PM7_Electron_Affinity_ev 1.201

PM7_Ionization_Energy_ev 9.465

PM7_Energy_Gap_ev 8.264

PM7_Global_Hardness_ev 4.132

PM7_Global_Softness_ev 0.2420135527589545

PM7_Chemical_Potential_ev -5.333

PM7_Electronigativity_ev 5.333

PM7_Back_Donation_Energy_ev -1.033

PM7_Electrophilicity_ev 3.441540295256534

OPENEYE_Name (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]hept-3-en-3-yl]-2-(hydroxymethyl)-4,6,8-trimethyl-nona-2,7-dienamide

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

Canonical_SMILES OC/C(=C[C@H](C[C@H](C=C(C)C)C)C)/C(=O)NC1=C[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/h7,9-10,13-14,19-20,25,29H,5-6,8,11H2,1-4H3,(H2,23,26)(H,24,28)/f/h24H,23H2

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/h7,9-10,13-14,19-20,25,29H,5-6,8,11H2,1-4H3,(H2,23,26)(H,24,28)/b15-9+/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:d1;s2;;;w4;d5;s6;;s3;s10;s1s11;s7;s7;;;s6;s9;s12s18;;s4s15s20;s5s16s20;s9;s2s8;d3;d8;d9;s10s11;s12;s17;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;s24;s29;s30;/rC:;0,-1.0052,0;.8675,-1.5027,0;-3.2449,-2.8849,0;-5.6139,-.7903,0;-2.3781,-3.3837,0;-5.1152,.0765,0;-1.5128,-2.8824,0;-1.5486,3.3756,0;1.735,-1.0009,0;1.735,0,0;.8675,.5077,0;-5.6165,.9418,0;-4.1152,.0779,0;-4.9755,-3.8874,0;-5.978,-2.1568,0;-2.3767,-4.3837,0;-.9043,2.6108,0;-.26,1.8461,0;-4.6114,-2.5209,0;-4.1102,-3.3862,0;-5.1127,-1.6556,0;-2.5331,3.2,0;-1.5143,-1.8824,0;.8694,-2.5027,0;-.6461,-3.3811,0;-1.2084,4.316,0;2.6018,-.5004,0;1.995,1.8461,0;-2.3752,-5.3837,0;-.4337,.2487,0;-3.2456,-2.3849,0;-6.1139,-.791,0;1.9852,-1.4338,0;1.9863,.4323,0;-6.0491,.6911,0;-5.1838,1.1924,0;-5.8671,1.3744,0;-4.1159,.5779,0;-4.1145,-.4221,0;-3.6152,.0787,0;-4.7248,-4.3201,0;-5.2261,-3.4548,0;-5.4081,-4.1381,0;-5.7274,-2.5895,0;-6.2286,-1.7242,0;-6.4106,-2.4075,0;-1.8767,-4.3829,0;-2.8767,-4.3844,0;-.5219,2.933,0;-1.2867,2.2887,0;-.6424,1.5239,0;.1224,2.1682,0;-5.0441,-2.7715,0;-4.1788,-2.2702,0;-3.8595,-3.8188,0;-4.68,-1.4049,0;-2.7031,2.7299,0;-2.8552,3.5824,0;-1.9476,-1.633,0;1.8249,2.3162,0;-1.9418,-5.633,0;

Duplicates CHEMBL5186065_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186065_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186065_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186065_t0.sdf

Formula	C₂₂H₃₂N₂O₆
MW	420.5
InChIKey	YFGUNGAVYCRLSI-ZGZFQTMPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	63
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.2
logP	1.9716
PSA	142.25
MR	111.774
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-220.66794
PM7_Total_Energy_ev	-5277.88743
PM7_Electronic_Energy_ev	-46355.47131
PM7_Dipole_Debye	4.98249
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.465
PM7_LUMO_Energy_ev	-1.201
PM7_COSMO_Area_square_ang	440.91
PM7_COSMO_Volue_cubic_ang	535.03
PM7_Electron_Affinity_ev	1.201
PM7_Ionization_Energy_ev	9.465
PM7_Energy_Gap_ev	8.264
PM7_Global_Hardness_ev	4.132
PM7_Global_Softness_ev	0.2420135527589545
PM7_Chemical_Potential_ev	-5.333
PM7_Electronigativity_ev	5.333
PM7_Back_Donation_Energy_ev	-1.033
PM7_Electrophilicity_ev	3.441540295256534
OPENEYE_Name	(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]hept-3-en-3-yl]-2-(hydroxymethyl)-4,6,8-trimethyl-nona-2,7-dienamide
SMILES	C1=C(C(=O)C2C(C1(CCC(=O)N)O)O2)NC(=O)C(=CC(C)CC(C=C(C)C)C)CO
Canonical_SMILES	OC/C(=C[C@H](C[C@H](C=C(C)C)C)C)/C(=O)NC1=C[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/h7,9-10,13-14,19-20,25,29H,5-6,8,11H2,1-4H3,(H2,23,26)(H,24,28)/f/h24H,23H2
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/h7,9-10,13-14,19-20,25,29H,5-6,8,11H2,1-4H3,(H2,23,26)(H,24,28)/b15-9+/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:d1;s2;;;w4;d5;s6;;s3;s10;s1s11;s7;s7;;;s6;s9;s12s18;;s4s15s20;s5s16s20;s9;s2s8;d3;d8;d9;s10s11;s12;s17;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;s24;s29;s30;/rC:;0,-1.0052,0;.8675,-1.5027,0;-3.2449,-2.8849,0;-5.6139,-.7903,0;-2.3781,-3.3837,0;-5.1152,.0765,0;-1.5128,-2.8824,0;-1.5486,3.3756,0;1.735,-1.0009,0;1.735,0,0;.8675,.5077,0;-5.6165,.9418,0;-4.1152,.0779,0;-4.9755,-3.8874,0;-5.978,-2.1568,0;-2.3767,-4.3837,0;-.9043,2.6108,0;-.26,1.8461,0;-4.6114,-2.5209,0;-4.1102,-3.3862,0;-5.1127,-1.6556,0;-2.5331,3.2,0;-1.5143,-1.8824,0;.8694,-2.5027,0;-.6461,-3.3811,0;-1.2084,4.316,0;2.6018,-.5004,0;1.995,1.8461,0;-2.3752,-5.3837,0;-.4337,.2487,0;-3.2456,-2.3849,0;-6.1139,-.791,0;1.9852,-1.4338,0;1.9863,.4323,0;-6.0491,.6911,0;-5.1838,1.1924,0;-5.8671,1.3744,0;-4.1159,.5779,0;-4.1145,-.4221,0;-3.6152,.0787,0;-4.7248,-4.3201,0;-5.2261,-3.4548,0;-5.4081,-4.1381,0;-5.7274,-2.5895,0;-6.2286,-1.7242,0;-6.4106,-2.4075,0;-1.8767,-4.3829,0;-2.8767,-4.3844,0;-.5219,2.933,0;-1.2867,2.2887,0;-.6424,1.5239,0;.1224,2.1682,0;-5.0441,-2.7715,0;-4.1788,-2.2702,0;-3.8595,-3.8188,0;-4.68,-1.4049,0;-2.7031,2.7299,0;-2.8552,3.5824,0;-1.9476,-1.633,0;1.8249,2.3162,0;-1.9418,-5.633,0;
Duplicates	CHEMBL5186065_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186065_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186065_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186065_t0.sdf