CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2617_p7 (699)

Formula C₁₅H₂₆NO₄

MW 284.37

InChIKey DRVWTOSBCBKXOR-LLUZVQTDNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.27

logP 0.854

PSA 71.2

MR 80.9373

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.32147

PM7_Total_Energy_ev -3554.39214

PM7_Electronic_Energy_ev -27493.9491

PM7_Dipole_Debye 19.3213

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.719

PM7_LUMO_Energy_ev -3.941

PM7_COSMO_Area_square_ang 305.08

PM7_COSMO_Volue_cubic_ang 368.08

PM7_Electron_Affinity_ev 3.941

PM7_Ionization_Energy_ev 12.719

PM7_Energy_Gap_ev 8.778

PM7_Global_Hardness_ev 4.389

PM7_Global_Softness_ev 0.227842333105491

PM7_Chemical_Potential_ev -8.33

PM7_Electronigativity_ev 8.33

PM7_Back_Donation_Energy_ev -1.09725

PM7_Electrophilicity_ev 7.904864433811802

OPENEYE_Name [(4~{R},8~{S})-3,4,5,6,7,8-hexahydropyrrolizin-4-ium-1-yl]methyl (2~{S})-2-hydroxy-2-[(1~{S})-1-hydroxyethyl]-3-methyl-butanoate

SMILES C1=C(C2CCC[NH+]2C1)COC(=O)C(C(C)C)(C(C)O)O

Canonical_SMILES CC([C@@](C(=O)OCC1=CC[N@@H+]2[C@H]1CCC2)([C@@H](O)C)O)C

InChI 1/C15H25NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h6,10-11,13,17,19H,4-5,7-9H2,1-3H3/p+1/fC15H26NO4/h16H/q+1

InChI_3D 1S/C15H25NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h6,10-11,13,17,19H,4-5,7-9H2,1-3H3/p+1/t11-,13-,15-/m0/s1

AuxInfo 1/1/N:9,10,11,5,6,1,7,4,12,13,14,2,8,3,15,16,18,17,19,20/E:(1,2)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;s5;s5;s2s6;;;;s2;s9s10;s11;s3s13s14;s4s7s8;d3;s14;s15;s3s12;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;s18;s19;s16;/rC:;.5841,.8125,0;-1.0226,2.9146,0;.5923,-.8064,0;3.079,.0148,0;2.4872,.8214,0;2.4945,-.7973,0;1.5372,.508,0;-2.5996,4.4998,0;-3.2353,3.2366,0;.5627,4.4916,0;.2704,1.762,0;-2.2858,3.5503,0;-.3868,4.1778,0;-1.3363,3.8641,0;1.5417,-.4924,0;-1.688,2.1681,0;-.7005,5.1273,0;-1.65,4.8136,0;-.0434,2.7115,0;-.5,-.0026,0;.7981,-1.2621,0;.1606,-1.0587,0;3.449,.3511,0;3.4521,-.3181,0;2.2818,1.2772,0;2.9191,1.0734,0;2.9286,-1.0454,0;2.2932,-1.255,0;1.5348,1.008,0;-2.1248,4.6567,0;-3.0743,4.343,0;-2.7564,4.9746,0;-3.0784,2.7618,0;-3.3922,3.7113,0;-3.7101,3.0797,0;.7196,4.0168,0;.4058,4.9663,0;1.0375,4.6484,0;-.2044,1.6051,0;.7451,1.9189,0;-2.1289,3.0756,0;-.2299,3.7031,0;-.3678,5.5005,0;-1.3173,5.1868,0;1.1358,-.2005,0;

Duplicates ChEBI2617_p7;ChEBI9361_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2617_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2617_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2617_p7.sdf

Formula	C₁₅H₂₆NO₄
MW	284.37
InChIKey	DRVWTOSBCBKXOR-LLUZVQTDNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.27
logP	0.854
PSA	71.2
MR	80.9373
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.32147
PM7_Total_Energy_ev	-3554.39214
PM7_Electronic_Energy_ev	-27493.9491
PM7_Dipole_Debye	19.3213
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.719
PM7_LUMO_Energy_ev	-3.941
PM7_COSMO_Area_square_ang	305.08
PM7_COSMO_Volue_cubic_ang	368.08
PM7_Electron_Affinity_ev	3.941
PM7_Ionization_Energy_ev	12.719
PM7_Energy_Gap_ev	8.778
PM7_Global_Hardness_ev	4.389
PM7_Global_Softness_ev	0.227842333105491
PM7_Chemical_Potential_ev	-8.33
PM7_Electronigativity_ev	8.33
PM7_Back_Donation_Energy_ev	-1.09725
PM7_Electrophilicity_ev	7.904864433811802
OPENEYE_Name	[(4~{R},8~{S})-3,4,5,6,7,8-hexahydropyrrolizin-4-ium-1-yl]methyl (2~{S})-2-hydroxy-2-[(1~{S})-1-hydroxyethyl]-3-methyl-butanoate
SMILES	C1=C(C2CCC[NH+]2C1)COC(=O)C(C(C)C)(C(C)O)O
Canonical_SMILES	CC([C@@](C(=O)OCC1=CC[N@@H+]2[C@H]1CCC2)([C@@H](O)C)O)C
InChI	1/C15H25NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h6,10-11,13,17,19H,4-5,7-9H2,1-3H3/p+1/fC15H26NO4/h16H/q+1
InChI_3D	1S/C15H25NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h6,10-11,13,17,19H,4-5,7-9H2,1-3H3/p+1/t11-,13-,15-/m0/s1
AuxInfo	1/1/N:9,10,11,5,6,1,7,4,12,13,14,2,8,3,15,16,18,17,19,20/E:(1,2)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;s5;s5;s2s6;;;;s2;s9s10;s11;s3s13s14;s4s7s8;d3;s14;s15;s3s12;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;s18;s19;s16;/rC:;.5841,.8125,0;-1.0226,2.9146,0;.5923,-.8064,0;3.079,.0148,0;2.4872,.8214,0;2.4945,-.7973,0;1.5372,.508,0;-2.5996,4.4998,0;-3.2353,3.2366,0;.5627,4.4916,0;.2704,1.762,0;-2.2858,3.5503,0;-.3868,4.1778,0;-1.3363,3.8641,0;1.5417,-.4924,0;-1.688,2.1681,0;-.7005,5.1273,0;-1.65,4.8136,0;-.0434,2.7115,0;-.5,-.0026,0;.7981,-1.2621,0;.1606,-1.0587,0;3.449,.3511,0;3.4521,-.3181,0;2.2818,1.2772,0;2.9191,1.0734,0;2.9286,-1.0454,0;2.2932,-1.255,0;1.5348,1.008,0;-2.1248,4.6567,0;-3.0743,4.343,0;-2.7564,4.9746,0;-3.0784,2.7618,0;-3.3922,3.7113,0;-3.7101,3.0797,0;.7196,4.0168,0;.4058,4.9663,0;1.0375,4.6484,0;-.2044,1.6051,0;.7451,1.9189,0;-2.1289,3.0756,0;-.2299,3.7031,0;-.3678,5.5005,0;-1.3173,5.1868,0;1.1358,-.2005,0;
Duplicates	ChEBI2617_p7;ChEBI9361_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2617_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2617_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2617_p7.sdf