CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184053_t1 (98789)

Formula C₁₆H₂₇NO₆

MW 329.39

InChIKey AJTRVKRAASDNQO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.32

logP 0.5017

PSA 96.07

MR 89.2336

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -206.55504

PM7_Total_Energy_ev -4285.56065

PM7_Electronic_Energy_ev -35638.47924

PM7_Dipole_Debye 6.50627

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.093

PM7_LUMO_Energy_ev -0.034

PM7_COSMO_Area_square_ang 317.14

PM7_COSMO_Volue_cubic_ang 408.96

PM7_Electron_Affinity_ev 0.034

PM7_Ionization_Energy_ev 9.093

PM7_Energy_Gap_ev 9.059

PM7_Global_Hardness_ev 4.5295

PM7_Global_Softness_ev 0.22077491996909152

PM7_Chemical_Potential_ev -4.5635

PM7_Electronigativity_ev 4.5635

PM7_Back_Donation_Energy_ev -1.132375

PM7_Electrophilicity_ev 2.298877607903742

OPENEYE_Name [(1~{R},7~{S},8~{R})-7-hydroxy-4-oxo-5,6,7,8-tetrahydro-1~{H}-pyrrolizin-1-yl]methyl (2~{S},3~{R})-2-hydroxy-2-isopropyl-3-methoxy-butanoate

SMILES C1=CN2(=O)CCC(C2C1COC(=O)C(C(C)C)(C(C)OC)O)O

Canonical_SMILES CO[C@@H]([C@](C(=O)OC[C@@H]1C=C[N+]2(=O)[C@H]1[C@@H](O)CC2)(C(C)C)O)C

InChI 1/C16H27NO6/c1-10(2)16(20,11(3)22-4)15(19)23-9-12-5-7-17(21)8-6-13(18)14(12)17/h5,7,10-14,18,20H,6,8-9H2,1-4H3

InChI_3D 1S/C16H27NO6/c1-10(2)16(20,11(3)22-4)15(19)23-9-12-5-7-17(21)8-6-13(18)14(12)17/h5,7,10-14,18,20H,6,8-9H2,1-4H3/q+1/t11-,12+,13+,14-,16+/m1/s1

AuxInfo 1/0/N:9,10,11,12,1,5,4,6,13,14,15,2,8,7,3,16,17,20,19,21,18,23,22/E:(1,2)/rA:50cCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;;s5;s2;s5s7;;;;;s2;s9s10;s11;s3s14s15;s4s6s7;d17;d3;s8;s16;s3s13;s12s15;s1;s2;s4;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;s20;s21;/rC:;.5841,.8125,0;-1.8093,3.1756,0;.5923,-.8064,0;3.079,.0148,0;2.4945,-.7973,0;1.5372,.508,0;2.4872,.8214,0;-4.042,3.2984,0;-3.6691,1.9342,0;-1.6865,5.4083,0;-3.9192,5.5311,0;-.9358,1.6799,0;-3.1735,2.8027,0;-2.1821,4.5398,0;-2.6778,3.6713,0;1.5417,-.4924,0;1.5466,-1.4924,0;-.9458,3.6799,0;1.7681,2.4168,0;-3.5463,4.1669,0;-1.8043,2.1756,0;-3.0506,5.0354,0;-.5,-.0026,0;.7852,1.2703,0;.4403,-1.2827,0;3.449,.3511,0;3.4521,-.3181,0;2.9286,-1.0454,0;2.2932,-1.255,0;1.5348,1.008,0;2.9191,1.0734,0;-4.2898,2.8642,0;-3.7942,3.7327,0;-4.4762,3.5462,0;-3.2349,1.6864,0;-4.1034,2.1821,0;-3.917,1.5,0;-1.2522,5.1604,0;-2.1207,5.6561,0;-1.4386,5.8425,0;-3.6713,5.9654,0;-4.167,5.0969,0;-4.3534,5.7789,0;-1.1836,1.2457,0;-.688,2.1142,0;-2.7392,2.5549,0;-1.7479,4.2919,0;2.0602,2.8227,0;-3.5488,4.6669,0;

Duplicates ChEBI184053_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184053_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184053_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184053_t1.sdf

Formula	C₁₆H₂₇NO₆
MW	329.39
InChIKey	AJTRVKRAASDNQO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.32
logP	0.5017
PSA	96.07
MR	89.2336
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-206.55504
PM7_Total_Energy_ev	-4285.56065
PM7_Electronic_Energy_ev	-35638.47924
PM7_Dipole_Debye	6.50627
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.093
PM7_LUMO_Energy_ev	-0.034
PM7_COSMO_Area_square_ang	317.14
PM7_COSMO_Volue_cubic_ang	408.96
PM7_Electron_Affinity_ev	0.034
PM7_Ionization_Energy_ev	9.093
PM7_Energy_Gap_ev	9.059
PM7_Global_Hardness_ev	4.5295
PM7_Global_Softness_ev	0.22077491996909152
PM7_Chemical_Potential_ev	-4.5635
PM7_Electronigativity_ev	4.5635
PM7_Back_Donation_Energy_ev	-1.132375
PM7_Electrophilicity_ev	2.298877607903742
OPENEYE_Name	[(1~{R},7~{S},8~{R})-7-hydroxy-4-oxo-5,6,7,8-tetrahydro-1~{H}-pyrrolizin-1-yl]methyl (2~{S},3~{R})-2-hydroxy-2-isopropyl-3-methoxy-butanoate
SMILES	C1=CN2(=O)CCC(C2C1COC(=O)C(C(C)C)(C(C)OC)O)O
Canonical_SMILES	CO[C@@H]([C@](C(=O)OC[C@@H]1C=C[N+]2(=O)[C@H]1[C@@H](O)CC2)(C(C)C)O)C
InChI	1/C16H27NO6/c1-10(2)16(20,11(3)22-4)15(19)23-9-12-5-7-17(21)8-6-13(18)14(12)17/h5,7,10-14,18,20H,6,8-9H2,1-4H3
InChI_3D	1S/C16H27NO6/c1-10(2)16(20,11(3)22-4)15(19)23-9-12-5-7-17(21)8-6-13(18)14(12)17/h5,7,10-14,18,20H,6,8-9H2,1-4H3/q+1/t11-,12+,13+,14-,16+/m1/s1
AuxInfo	1/0/N:9,10,11,12,1,5,4,6,13,14,15,2,8,7,3,16,17,20,19,21,18,23,22/E:(1,2)/rA:50cCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;;s5;s2;s5s7;;;;;s2;s9s10;s11;s3s14s15;s4s6s7;d17;d3;s8;s16;s3s13;s12s15;s1;s2;s4;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;s20;s21;/rC:;.5841,.8125,0;-1.8093,3.1756,0;.5923,-.8064,0;3.079,.0148,0;2.4945,-.7973,0;1.5372,.508,0;2.4872,.8214,0;-4.042,3.2984,0;-3.6691,1.9342,0;-1.6865,5.4083,0;-3.9192,5.5311,0;-.9358,1.6799,0;-3.1735,2.8027,0;-2.1821,4.5398,0;-2.6778,3.6713,0;1.5417,-.4924,0;1.5466,-1.4924,0;-.9458,3.6799,0;1.7681,2.4168,0;-3.5463,4.1669,0;-1.8043,2.1756,0;-3.0506,5.0354,0;-.5,-.0026,0;.7852,1.2703,0;.4403,-1.2827,0;3.449,.3511,0;3.4521,-.3181,0;2.9286,-1.0454,0;2.2932,-1.255,0;1.5348,1.008,0;2.9191,1.0734,0;-4.2898,2.8642,0;-3.7942,3.7327,0;-4.4762,3.5462,0;-3.2349,1.6864,0;-4.1034,2.1821,0;-3.917,1.5,0;-1.2522,5.1604,0;-2.1207,5.6561,0;-1.4386,5.8425,0;-3.6713,5.9654,0;-4.167,5.0969,0;-4.3534,5.7789,0;-1.1836,1.2457,0;-.688,2.1142,0;-2.7392,2.5549,0;-1.7479,4.2919,0;2.0602,2.8227,0;-3.5488,4.6669,0;
Duplicates	ChEBI184053_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184053_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184053_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184053_t1.sdf