CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9374_p0 (4258)

Formula C₂₀H₃₁NO₆

MW 381.47

InChIKey MVWPTZQHBOWRTF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 59

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 4

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 1.42

logP 1.1277

PSA 96.3

MR 104.821

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -249.51832

PM7_Total_Energy_ev -4833.05897

PM7_Electronic_Energy_ev -42689.79599

PM7_Dipole_Debye 4.06275

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.156

PM7_LUMO_Energy_ev 0.124

PM7_COSMO_Area_square_ang 380.23

PM7_COSMO_Volue_cubic_ang 488.55

PM7_Electron_Affinity_ev -0.124

PM7_Ionization_Energy_ev 9.156

PM7_Energy_Gap_ev 9.28

PM7_Global_Hardness_ev 4.64

PM7_Global_Softness_ev 0.21551724137931033

PM7_Chemical_Potential_ev -4.516

PM7_Electronigativity_ev 4.516

PM7_Back_Donation_Energy_ev -1.16

PM7_Electrophilicity_ev 2.1976568965517242

OPENEYE_Name [(4~{R},7~{R},8~{R})-7-[(~{Z})-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3~{H}-pyrrolizin-1-yl]methyl (2~{S})-2-hydroxy-2-[(1~{S})-1-hydroxyethyl]-3-methyl-butanoate

SMILES C1=C(C2C(CCN2C1)OC(=O)C(=CC)C)COC(=O)C(C(C)C)(C(C)O)O

Canonical_SMILES C/C=C(C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O)C)(C(C)C)O)/C

InChI 1/C20H31NO6/c1-6-13(4)18(23)27-16-8-10-21-9-7-15(17(16)21)11-26-19(24)20(25,12(2)3)14(5)22/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3

InChI_3D 1S/C20H31NO6/c1-6-13(4)18(23)27-16-8-10-21-9-7-15(17(16)21)11-26-19(24)20(25,12(2)3)14(5)22/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3/b13-6-/t14-,16+,17+,20-/m0/s1

AuxInfo 1/0/N:12,14,15,13,16,3,1,8,7,9,17,18,4,19,2,11,10,5,6,20,21,24,22,23,25,27,26/E:(2,3)/rA:58cCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s4;;s1;;s8;s2;s8s10;s3;s4;;;;s2;s14s15;s16;s6s18s19;s7s9s10;d5;d6;s19;s20;s5s11;s6s17;s1;s3;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s19;s24;s25;/rC:;.5841,.8125,0;3.9313,3.9402,0;3.3472,3.1285,0;2.3522,3.2285,0;-1.0226,2.9146,0;.5923,-.8064,0;3.079,.0148,0;2.4945,-.7973,0;1.5372,.508,0;2.4872,.8214,0;3.5204,4.8519,0;3.7581,2.2168,0;-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;1.9413,4.1402,0;-1.688,2.1681,0;-.7005,5.1273,0;-1.65,4.8136,0;1.7681,2.4168,0;-.0434,2.7115,0;-.5,-.0026,0;4.4288,3.8902,0;.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;3.0646,4.6465,0;3.315,5.3077,0;3.9763,5.0573,0;3.3023,2.0114,0;4.214,2.4223,0;3.9636,1.761,0;-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;

Duplicates ChEBI9374_p0;ChEBI9375_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9374_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9374_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9374_p0.sdf

Formula	C₂₀H₃₁NO₆
MW	381.47
InChIKey	MVWPTZQHBOWRTF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	59
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	4
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	1.42
logP	1.1277
PSA	96.3
MR	104.821
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-249.51832
PM7_Total_Energy_ev	-4833.05897
PM7_Electronic_Energy_ev	-42689.79599
PM7_Dipole_Debye	4.06275
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.156
PM7_LUMO_Energy_ev	0.124
PM7_COSMO_Area_square_ang	380.23
PM7_COSMO_Volue_cubic_ang	488.55
PM7_Electron_Affinity_ev	-0.124
PM7_Ionization_Energy_ev	9.156
PM7_Energy_Gap_ev	9.28
PM7_Global_Hardness_ev	4.64
PM7_Global_Softness_ev	0.21551724137931033
PM7_Chemical_Potential_ev	-4.516
PM7_Electronigativity_ev	4.516
PM7_Back_Donation_Energy_ev	-1.16
PM7_Electrophilicity_ev	2.1976568965517242
OPENEYE_Name	[(4~{R},7~{R},8~{R})-7-[(~{Z})-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3~{H}-pyrrolizin-1-yl]methyl (2~{S})-2-hydroxy-2-[(1~{S})-1-hydroxyethyl]-3-methyl-butanoate
SMILES	C1=C(C2C(CCN2C1)OC(=O)C(=CC)C)COC(=O)C(C(C)C)(C(C)O)O
Canonical_SMILES	C/C=C(C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O)C)(C(C)C)O)/C
InChI	1/C20H31NO6/c1-6-13(4)18(23)27-16-8-10-21-9-7-15(17(16)21)11-26-19(24)20(25,12(2)3)14(5)22/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3
InChI_3D	1S/C20H31NO6/c1-6-13(4)18(23)27-16-8-10-21-9-7-15(17(16)21)11-26-19(24)20(25,12(2)3)14(5)22/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3/b13-6-/t14-,16+,17+,20-/m0/s1
AuxInfo	1/0/N:12,14,15,13,16,3,1,8,7,9,17,18,4,19,2,11,10,5,6,20,21,24,22,23,25,27,26/E:(2,3)/rA:58cCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s4;;s1;;s8;s2;s8s10;s3;s4;;;;s2;s14s15;s16;s6s18s19;s7s9s10;d5;d6;s19;s20;s5s11;s6s17;s1;s3;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s19;s24;s25;/rC:;.5841,.8125,0;3.9313,3.9402,0;3.3472,3.1285,0;2.3522,3.2285,0;-1.0226,2.9146,0;.5923,-.8064,0;3.079,.0148,0;2.4945,-.7973,0;1.5372,.508,0;2.4872,.8214,0;3.5204,4.8519,0;3.7581,2.2168,0;-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;1.9413,4.1402,0;-1.688,2.1681,0;-.7005,5.1273,0;-1.65,4.8136,0;1.7681,2.4168,0;-.0434,2.7115,0;-.5,-.0026,0;4.4288,3.8902,0;.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;3.0646,4.6465,0;3.315,5.3077,0;3.9763,5.0573,0;3.3023,2.0114,0;4.214,2.4223,0;3.9636,1.761,0;-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;
Duplicates	ChEBI9374_p0;ChEBI9375_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9374_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9374_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9374_p0.sdf