CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8039_p7 (3595)

Formula C₂₀H₂₈NO₅

MW 362.44

InChIKey DGURJYWVIFRGSZ-FXCCTUQZNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.98

logP 1.7029

PSA 77.27

MR 101.214

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.79595

PM7_Total_Energy_ev -4491.54575

PM7_Electronic_Energy_ev -38853.68071

PM7_Dipole_Debye 17.06903

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.624

PM7_LUMO_Energy_ev -3.296

PM7_COSMO_Area_square_ang 362.98

PM7_COSMO_Volue_cubic_ang 454.48

PM7_Electron_Affinity_ev 3.296

PM7_Ionization_Energy_ev 11.624

PM7_Energy_Gap_ev 8.328

PM7_Global_Hardness_ev 4.164

PM7_Global_Softness_ev 0.24015369836695485

PM7_Chemical_Potential_ev -7.46

PM7_Electronigativity_ev 7.46

PM7_Back_Donation_Energy_ev -1.041

PM7_Electrophilicity_ev 6.682468780019212

OPENEYE_Name ~{O}4-methyl ~{O}1-[[(1~{S},4~{R},8~{S})-1,2,3,4,5,6,7,8-octahydropyrrolizin-4-ium-1-yl]methyl] (2~{R})-2-benzyl-2-hydroxy-butanedioate

SMILES c1ccc(cc1)CC(C(=O)OCC2CC[NH+]3C2CCC3)(CC(=O)OC)O

Canonical_SMILES COC(=O)C[C@@](C(=O)OC[C@H]1CC[N@@H+]2[C@H]1CCC2)(Cc1ccccc1)O

InChI 1/C20H27NO5/c1-25-18(22)13-20(24,12-15-6-3-2-4-7-15)19(23)26-14-16-9-11-21-10-5-8-17(16)21/h2-4,6-7,16-17,24H,5,8-14H2,1H3/p+1/fC20H28NO5/h21H/q+1

InChI_3D 1S/C20H27NO5/c1-25-18(22)13-20(24,12-15-6-3-2-4-7-15)19(23)26-14-16-9-11-21-10-5-8-17(16)21/h2-4,6-7,16-17,24H,5,8-14H2,1H3/p+1/t16-,17+,20-/m1/s1

AuxInfo 1/1/N:16,1,2,3,9,4,5,10,11,12,13,17,18,19,6,14,15,7,8,20,21,22,23,24,25,26/E:(3,4)(6,7)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s9;;s9;s11;s11;s10s14;;s6;s7;s14;s8s17s18;s12s13s15;d7;d8;s20;s7s16;s8s19;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s24;s21;/rC:5.4948,6.016,0;4.6848,6.6024,0;5.3977,5.0207,0;3.7684,6.1894,0;4.4813,4.6076,0;3.662,5.1899,0;.0153,3.5464,0;2.2495,3.4565,0;;.5841,.8125,0;3.079,.0148,0;.5923,-.8064,0;2.4945,-.7973,0;2.4872,.8214,0;1.5372,.508,0;-1.7081,3.7196,0;2.7503,4.779,0;.9269,3.9572,0;2.0763,1.7331,0;1.8386,4.3681,0;1.5417,-.4924,0;-.0847,2.5514,0;3.2445,3.3565,0;1.4277,5.2798,0;-.7964,4.1305,0;1.6654,2.6448,0;5.9507,6.2214,0;4.7356,7.0999,0;5.804,4.7292,0;3.3634,6.4827,0;4.4328,4.11,0;-.3699,-.3365,0;-.3733,.3327,0;.1498,1.0603,0;.7852,1.2703,0;3.449,.3511,0;3.4521,-.3181,0;.7981,-1.2621,0;.1606,-1.0587,0;2.9286,-1.0454,0;2.2932,-1.255,0;2.9191,1.0734,0;1.943,.2159,0;-1.9136,4.1754,0;-1.5027,3.2637,0;-2.164,3.5141,0;2.5449,5.2349,0;2.9558,4.3232,0;1.1324,3.5014,0;.7215,4.4131,0;1.6205,1.5276,0;2.5322,1.9385,0;1.7198,5.6857,0;1.1358,-.2005,0;

Duplicates ChEBI8039_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8039_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8039_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8039_p7.sdf

Formula	C₂₀H₂₈NO₅
MW	362.44
InChIKey	DGURJYWVIFRGSZ-FXCCTUQZNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.98
logP	1.7029
PSA	77.27
MR	101.214
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.79595
PM7_Total_Energy_ev	-4491.54575
PM7_Electronic_Energy_ev	-38853.68071
PM7_Dipole_Debye	17.06903
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.624
PM7_LUMO_Energy_ev	-3.296
PM7_COSMO_Area_square_ang	362.98
PM7_COSMO_Volue_cubic_ang	454.48
PM7_Electron_Affinity_ev	3.296
PM7_Ionization_Energy_ev	11.624
PM7_Energy_Gap_ev	8.328
PM7_Global_Hardness_ev	4.164
PM7_Global_Softness_ev	0.24015369836695485
PM7_Chemical_Potential_ev	-7.46
PM7_Electronigativity_ev	7.46
PM7_Back_Donation_Energy_ev	-1.041
PM7_Electrophilicity_ev	6.682468780019212
OPENEYE_Name	~{O}4-methyl ~{O}1-[[(1~{S},4~{R},8~{S})-1,2,3,4,5,6,7,8-octahydropyrrolizin-4-ium-1-yl]methyl] (2~{R})-2-benzyl-2-hydroxy-butanedioate
SMILES	c1ccc(cc1)CC(C(=O)OCC2CC[NH+]3C2CCC3)(CC(=O)OC)O
Canonical_SMILES	COC(=O)C[C@@](C(=O)OC[C@H]1CC[N@@H+]2[C@H]1CCC2)(Cc1ccccc1)O
InChI	1/C20H27NO5/c1-25-18(22)13-20(24,12-15-6-3-2-4-7-15)19(23)26-14-16-9-11-21-10-5-8-17(16)21/h2-4,6-7,16-17,24H,5,8-14H2,1H3/p+1/fC20H28NO5/h21H/q+1
InChI_3D	1S/C20H27NO5/c1-25-18(22)13-20(24,12-15-6-3-2-4-7-15)19(23)26-14-16-9-11-21-10-5-8-17(16)21/h2-4,6-7,16-17,24H,5,8-14H2,1H3/p+1/t16-,17+,20-/m1/s1
AuxInfo	1/1/N:16,1,2,3,9,4,5,10,11,12,13,17,18,19,6,14,15,7,8,20,21,22,23,24,25,26/E:(3,4)(6,7)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s9;;s9;s11;s11;s10s14;;s6;s7;s14;s8s17s18;s12s13s15;d7;d8;s20;s7s16;s8s19;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s24;s21;/rC:5.4948,6.016,0;4.6848,6.6024,0;5.3977,5.0207,0;3.7684,6.1894,0;4.4813,4.6076,0;3.662,5.1899,0;.0153,3.5464,0;2.2495,3.4565,0;;.5841,.8125,0;3.079,.0148,0;.5923,-.8064,0;2.4945,-.7973,0;2.4872,.8214,0;1.5372,.508,0;-1.7081,3.7196,0;2.7503,4.779,0;.9269,3.9572,0;2.0763,1.7331,0;1.8386,4.3681,0;1.5417,-.4924,0;-.0847,2.5514,0;3.2445,3.3565,0;1.4277,5.2798,0;-.7964,4.1305,0;1.6654,2.6448,0;5.9507,6.2214,0;4.7356,7.0999,0;5.804,4.7292,0;3.3634,6.4827,0;4.4328,4.11,0;-.3699,-.3365,0;-.3733,.3327,0;.1498,1.0603,0;.7852,1.2703,0;3.449,.3511,0;3.4521,-.3181,0;.7981,-1.2621,0;.1606,-1.0587,0;2.9286,-1.0454,0;2.2932,-1.255,0;2.9191,1.0734,0;1.943,.2159,0;-1.9136,4.1754,0;-1.5027,3.2637,0;-2.164,3.5141,0;2.5449,5.2349,0;2.9558,4.3232,0;1.1324,3.5014,0;.7215,4.4131,0;1.6205,1.5276,0;2.5322,1.9385,0;1.7198,5.6857,0;1.1358,-.2005,0;
Duplicates	ChEBI8039_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8039_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8039_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8039_p7.sdf