CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184053_t0 (98788)

Formula C₁₆H₂₇NO₆

MW 329.39

InChIKey QSTHEUSPIBEICI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 7

HB_Donor 3

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 -1.06

logP 0.1896

PSA 96.22

MR 87.6531

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -206.32372

PM7_Total_Energy_ev -4285.59811

PM7_Electronic_Energy_ev -34893.15112

PM7_Dipole_Debye 3.42628

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.808

PM7_LUMO_Energy_ev -0.226

PM7_COSMO_Area_square_ang 328.26

PM7_COSMO_Volue_cubic_ang 415.56

PM7_Electron_Affinity_ev 0.226

PM7_Ionization_Energy_ev 8.808

PM7_Energy_Gap_ev 8.582

PM7_Global_Hardness_ev 4.291

PM7_Global_Softness_ev 0.23304591004427871

PM7_Chemical_Potential_ev -4.517

PM7_Electronigativity_ev 4.517

PM7_Back_Donation_Energy_ev -1.07275

PM7_Electrophilicity_ev 2.377451526450711

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

SMILES C1=C(C2C(CC[N+]2(C1)[O-])O)COC(=O)C(C(C)C)(C(C)OC)O

Canonical_SMILES CO[C@@H]([C@](C(=O)OCC1=CC[N@@+]2([C@H]1[C@@H](O)CC2)O)(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/h5,10-11,13-14,18,20H,6-9H2,1-4H3

InChI_3D 1S/C16H28NO6/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/h5,10-11,13-14,18,20-21H,6-9H2,1-4H3/q+1/t11-,13+,14-,16+,17-/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)/CRV:17+1,21-1/rA:50cCCCCCCCCCCCCCCCCN+O-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;s5;s2;s5s7;;;;;s2;s9s10;s11;s3s14s15;s4s6s7;s17;d3;s8;s16;s3s13;s12s15;s1;s4;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;.622,3.458,0;.5923,-.8064,0;3.079,.0148,0;2.4945,-.7973,0;1.5372,.508,0;2.4872,.8214,0;-.955,5.0432,0;-1.5907,3.78,0;2.2073,5.035,0;.6303,6.6202,0;.2704,1.762,0;-.6412,4.0937,0;1.2578,4.7212,0;.3083,4.4075,0;1.5417,-.4924,0;1.5466,-1.4924,0;1.6012,3.2549,0;2.0763,1.7331,0;-.0055,5.357,0;-.0434,2.7115,0;.9441,5.6707,0;-.5,-.0026,0;.7981,-1.2621,0;.1606,-1.0587,0;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;-.4802,5.2001,0;-1.4297,4.8864,0;-1.1118,5.518,0;-1.7476,4.2548,0;-2.0655,3.6231,0;-1.4339,3.3052,0;2.3642,4.5602,0;2.0504,5.5097,0;2.6821,5.1918,0;1.1051,6.7771,0;.1556,6.4634,0;.4734,7.095,0;.7451,1.9189,0;-.2044,1.6051,0;-.4843,3.619,0;1.4147,4.2465,0;2.3684,2.1389,0;.3273,5.7302,0;

Duplicates ChEBI184053_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184053_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184053_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184053_t0.sdf

Formula	C₁₆H₂₇NO₆
MW	329.39
InChIKey	QSTHEUSPIBEICI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	7
HB_Donor	3
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	-1.06
logP	0.1896
PSA	96.22
MR	87.6531
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-206.32372
PM7_Total_Energy_ev	-4285.59811
PM7_Electronic_Energy_ev	-34893.15112
PM7_Dipole_Debye	3.42628
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.808
PM7_LUMO_Energy_ev	-0.226
PM7_COSMO_Area_square_ang	328.26
PM7_COSMO_Volue_cubic_ang	415.56
PM7_Electron_Affinity_ev	0.226
PM7_Ionization_Energy_ev	8.808
PM7_Energy_Gap_ev	8.582
PM7_Global_Hardness_ev	4.291
PM7_Global_Softness_ev	0.23304591004427871
PM7_Chemical_Potential_ev	-4.517
PM7_Electronigativity_ev	4.517
PM7_Back_Donation_Energy_ev	-1.07275
PM7_Electrophilicity_ev	2.377451526450711
OPENEYE_Name	[(4~{S},7~{S},8~{R})-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3~{H}-pyrrolizin-4-ium-1-yl]methyl (2~{S},3~{R})-2-hydroxy-2-isopropyl-3-methoxy-butanoate
SMILES	C1=C(C2C(CC[N+]2(C1)[O-])O)COC(=O)C(C(C)C)(C(C)OC)O
Canonical_SMILES	CO[C@@H]([C@](C(=O)OCC1=CC[N@@+]2([C@H]1[C@@H](O)CC2)O)(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/h5,10-11,13-14,18,20H,6-9H2,1-4H3
InChI_3D	1S/C16H28NO6/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/h5,10-11,13-14,18,20-21H,6-9H2,1-4H3/q+1/t11-,13+,14-,16+,17-/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)/CRV:17+1,21-1/rA:50cCCCCCCCCCCCCCCCCN+O-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;s5;s2;s5s7;;;;;s2;s9s10;s11;s3s14s15;s4s6s7;s17;d3;s8;s16;s3s13;s12s15;s1;s4;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;.622,3.458,0;.5923,-.8064,0;3.079,.0148,0;2.4945,-.7973,0;1.5372,.508,0;2.4872,.8214,0;-.955,5.0432,0;-1.5907,3.78,0;2.2073,5.035,0;.6303,6.6202,0;.2704,1.762,0;-.6412,4.0937,0;1.2578,4.7212,0;.3083,4.4075,0;1.5417,-.4924,0;1.5466,-1.4924,0;1.6012,3.2549,0;2.0763,1.7331,0;-.0055,5.357,0;-.0434,2.7115,0;.9441,5.6707,0;-.5,-.0026,0;.7981,-1.2621,0;.1606,-1.0587,0;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;-.4802,5.2001,0;-1.4297,4.8864,0;-1.1118,5.518,0;-1.7476,4.2548,0;-2.0655,3.6231,0;-1.4339,3.3052,0;2.3642,4.5602,0;2.0504,5.5097,0;2.6821,5.1918,0;1.1051,6.7771,0;.1556,6.4634,0;.4734,7.095,0;.7451,1.9189,0;-.2044,1.6051,0;-.4843,3.619,0;1.4147,4.2465,0;2.3684,2.1389,0;.3273,5.7302,0;
Duplicates	ChEBI184053_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184053_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184053_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184053_t0.sdf