CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189267_s0 (103515)

Formula C₁₇H₂₇NO₅

MW 325.4

InChIKey XDVNOKOPZHBIMT-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 10

Unbranched_Chain 7

Chiral_Centers 5

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.38

logP 1.3838

PSA 95.86

MR 89.6943

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -220.70144

PM7_Total_Energy_ev -4115.94191

PM7_Electronic_Energy_ev -31100.62073

PM7_Dipole_Debye 6.28952

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.378

PM7_LUMO_Energy_ev -0.003

PM7_COSMO_Area_square_ang 371.09

PM7_COSMO_Volue_cubic_ang 414.39

PM7_Electron_Affinity_ev 0.003

PM7_Ionization_Energy_ev 10.378

PM7_Energy_Gap_ev 10.375

PM7_Global_Hardness_ev 5.1875

PM7_Global_Softness_ev 0.1927710843373494

PM7_Chemical_Potential_ev -5.1905

PM7_Electronigativity_ev 5.1905

PM7_Back_Donation_Energy_ev -1.296875

PM7_Electrophilicity_ev 2.5967508674698796

OPENEYE_Name (1~{S},4~{R},5~{S},8~{R})-1-hydroxy-8-[(~{E},3~{S})-3-hydroxydec-1-enyl]-4-methyl-6-oxa-3-azabicyclo[3.2.1]octane-2,7-dione

SMILES C1(=O)C2(C(=O)OC(C2C=CC(CCCCCCC)O)C(N1)C)O

Canonical_SMILES CCCCCCC[C@@H](/C=C/[C@@H]1[C@@H]2OC(=O)[C@@]1(O)C(=O)N[C@@H]2C)O

InChI 1/C17H27NO5/c1-3-4-5-6-7-8-12(19)9-10-13-14-11(2)18-15(20)17(13,22)16(21)23-14/h9-14,19,22H,3-8H2,1-2H3,(H,18,20)/f/h18H

InChI_3D 1S/C17H27NO5/c1-3-4-5-6-7-8-12(19)9-10-13-14-11(2)18-15(20)17(13,22)16(21)23-14/h9-14,19,22H,3-8H2,1-2H3,(H,18,20)/b10-9+/t11-,12+,13-,14-,17+/m1/s1

AuxInfo 1/1/N:10,9,11,12,13,14,15,16,4,3,7,17,5,6,1,2,8,18,23,19,20,22,21/F:m/rA:50cCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;w3;s3;s5;s6;s1s2s5;s7;;s10;s11;s12;s13;s14;s15;s4s16;s1s7;d1;d2;s2s6;s8;s17;s3;s4;s5;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s22;s23;/rC:-.5,-.866,0;-2.4554,-.4956,0;.3659,-1.2594,0;.1339,-2.2321,0;-.9053,-.0567,0;-1.5056,.8716,0;-.5,.8716,0;-1.5056,-.866,0;1.1456,1.4671,0;-3.9506,-8.0042,0;-3.2633,-7.2778,0;-2.576,-6.5514,0;-1.8888,-5.825,0;-1.2015,-5.0986,0;-.5142,-4.3722,0;.173,-3.6458,0;.8603,-2.9194,0;;0,-1.732,0;-3.2824,-1.0578,0;-2.4504,.51,0;-1.6904,-1.8488,0;1.5476,-2.193,0;.8451,-1.1167,0;-.3453,-2.3749,0;-.5208,.2629,0;-1.5965,1.3633,0;-.5864,1.3641,0;1.3157,.9969,0;.9754,1.9373,0;1.6157,1.6372,0;-3.5874,-8.3479,0;-4.3138,-7.6606,0;-4.2942,-8.3674,0;-2.9001,-7.6215,0;-3.6265,-6.9342,0;-2.2128,-6.8951,0;-2.9392,-6.2078,0;-1.5256,-6.1687,0;-2.252,-5.4814,0;-.8383,-5.4423,0;-1.5647,-4.755,0;-.151,-4.7158,0;-.8774,-4.0286,0;.5362,-3.9894,0;-.1902,-3.3022,0;1.2235,-3.263,0;.5,-.0007,0;-2.1622,-2.0144,0;2.0339,-2.309,0;

Duplicates ChEBI189267_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189267_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189267_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189267_s0.sdf

Formula	C₁₇H₂₇NO₅
MW	325.4
InChIKey	XDVNOKOPZHBIMT-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	10
Unbranched_Chain	7
Chiral_Centers	5
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.38
logP	1.3838
PSA	95.86
MR	89.6943
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-220.70144
PM7_Total_Energy_ev	-4115.94191
PM7_Electronic_Energy_ev	-31100.62073
PM7_Dipole_Debye	6.28952
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.378
PM7_LUMO_Energy_ev	-0.003
PM7_COSMO_Area_square_ang	371.09
PM7_COSMO_Volue_cubic_ang	414.39
PM7_Electron_Affinity_ev	0.003
PM7_Ionization_Energy_ev	10.378
PM7_Energy_Gap_ev	10.375
PM7_Global_Hardness_ev	5.1875
PM7_Global_Softness_ev	0.1927710843373494
PM7_Chemical_Potential_ev	-5.1905
PM7_Electronigativity_ev	5.1905
PM7_Back_Donation_Energy_ev	-1.296875
PM7_Electrophilicity_ev	2.5967508674698796
OPENEYE_Name	(1~{S},4~{R},5~{S},8~{R})-1-hydroxy-8-[(~{E},3~{S})-3-hydroxydec-1-enyl]-4-methyl-6-oxa-3-azabicyclo[3.2.1]octane-2,7-dione
SMILES	C1(=O)C2(C(=O)OC(C2C=CC(CCCCCCC)O)C(N1)C)O
Canonical_SMILES	CCCCCCC[C@@H](/C=C/[C@@H]1[C@@H]2OC(=O)[C@@]1(O)C(=O)N[C@@H]2C)O
InChI	1/C17H27NO5/c1-3-4-5-6-7-8-12(19)9-10-13-14-11(2)18-15(20)17(13,22)16(21)23-14/h9-14,19,22H,3-8H2,1-2H3,(H,18,20)/f/h18H
InChI_3D	1S/C17H27NO5/c1-3-4-5-6-7-8-12(19)9-10-13-14-11(2)18-15(20)17(13,22)16(21)23-14/h9-14,19,22H,3-8H2,1-2H3,(H,18,20)/b10-9+/t11-,12+,13-,14-,17+/m1/s1
AuxInfo	1/1/N:10,9,11,12,13,14,15,16,4,3,7,17,5,6,1,2,8,18,23,19,20,22,21/F:m/rA:50cCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;w3;s3;s5;s6;s1s2s5;s7;;s10;s11;s12;s13;s14;s15;s4s16;s1s7;d1;d2;s2s6;s8;s17;s3;s4;s5;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s22;s23;/rC:-.5,-.866,0;-2.4554,-.4956,0;.3659,-1.2594,0;.1339,-2.2321,0;-.9053,-.0567,0;-1.5056,.8716,0;-.5,.8716,0;-1.5056,-.866,0;1.1456,1.4671,0;-3.9506,-8.0042,0;-3.2633,-7.2778,0;-2.576,-6.5514,0;-1.8888,-5.825,0;-1.2015,-5.0986,0;-.5142,-4.3722,0;.173,-3.6458,0;.8603,-2.9194,0;;0,-1.732,0;-3.2824,-1.0578,0;-2.4504,.51,0;-1.6904,-1.8488,0;1.5476,-2.193,0;.8451,-1.1167,0;-.3453,-2.3749,0;-.5208,.2629,0;-1.5965,1.3633,0;-.5864,1.3641,0;1.3157,.9969,0;.9754,1.9373,0;1.6157,1.6372,0;-3.5874,-8.3479,0;-4.3138,-7.6606,0;-4.2942,-8.3674,0;-2.9001,-7.6215,0;-3.6265,-6.9342,0;-2.2128,-6.8951,0;-2.9392,-6.2078,0;-1.5256,-6.1687,0;-2.252,-5.4814,0;-.8383,-5.4423,0;-1.5647,-4.755,0;-.151,-4.7158,0;-.8774,-4.0286,0;.5362,-3.9894,0;-.1902,-3.3022,0;1.2235,-3.263,0;.5,-.0007,0;-2.1622,-2.0144,0;2.0339,-2.309,0;
Duplicates	ChEBI189267_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189267_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189267_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189267_s0.sdf