CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182052_s0 (97344)

Formula C₁₅H₂₁NO₅

MW 295.33

InChIKey FWZSWYCCQVYQJG-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.37

logP 1.0864

PSA 88.02

MR 80.9378

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -192.7551

PM7_Total_Energy_ev -3788.57416

PM7_Electronic_Energy_ev -26955.92238

PM7_Dipole_Debye 3.24639

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.179

PM7_LUMO_Energy_ev -0.568

PM7_COSMO_Area_square_ang 315.98

PM7_COSMO_Volue_cubic_ang 348.39

PM7_Electron_Affinity_ev 0.568

PM7_Ionization_Energy_ev 9.179

PM7_Energy_Gap_ev 8.611

PM7_Global_Hardness_ev 4.3055

PM7_Global_Softness_ev 0.23226106143305075

PM7_Chemical_Potential_ev -4.8735

PM7_Electronigativity_ev 4.8735

PM7_Back_Donation_Energy_ev -1.076375

PM7_Electrophilicity_ev 2.7582164963418885

OPENEYE_Name 6-[(2~{R})-2,3-dihydroxy-3-methyl-butoxy]-4-methoxy-5-methyl-isoindolin-1-one

SMILES c1c2c(c(c(c1OCC(C(C)(C)O)O)C)OC)CNC2=O

Canonical_SMILES COc1c(C)c(OC[C@H](C(O)(C)C)O)cc2c1CNC2=O

InChI 1/C15H21NO5/c1-8-11(21-7-12(17)15(2,3)19)5-9-10(13(8)20-4)6-16-14(9)18/h5,12,17,19H,6-7H2,1-4H3,(H,16,18)/f/h16H

InChI_3D 1S/C15H21NO5/c1-8-11(21-7-12(17)15(2,3)19)5-9-10(13(8)20-4)6-16-14(9)18/h5,12,17,19H,6-7H2,1-4H3,(H,16,18)/t12-/m1/s1

AuxInfo 1/1/N:9,10,11,12,1,8,13,4,2,3,5,14,6,7,15,16,18,17,19,20,21/E:(2,3)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1d4;d3s4;s2;s3;s4;;;;;s13;s10s11s14;s7s8;d7;s14;s15;s6s12;s5s13;s1;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s16;s18;s19;/rC:.868,-1.5037,0;1.736,-1.0071,0;1.736,0,0;;0,-1.0058,0;.868,.5079,0;2.6938,-1.3184,0;2.6938,.311,0;-.8675,.4975,0;.1389,-4.5056,0;-.8597,-5.507,0;1.734,2.7579,0;-.8639,-2.507,0;-.8625,-3.507,0;-.8611,-4.507,0;3.2858,-.5036,0;3.0028,-2.2695,0;.1375,-3.5056,0;-1.8611,-4.5084,0;.868,2.2579,0;-.8653,-1.507,0;.8677,-2.0037,0;2.4905,.7678,0;3.1268,.561,0;-1.1162,.0637,0;-1.3012,.7462,0;-.6187,.9312,0;.1382,-4.0056,0;.1396,-5.0056,0;.6389,-4.5049,0;-.3597,-5.5063,0;-1.3597,-5.5077,0;-.859,-6.007,0;1.484,3.1909,0;2.167,3.0079,0;1.984,2.3249,0;-1.3639,-2.5077,0;-.3639,-2.5063,0;-1.3625,-3.5077,0;3.7858,-.5036,0;.3869,-3.0722,0;-2.1105,-4.9418,0;

Duplicates ChEBI182052_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182052_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182052_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182052_s0.sdf

Formula	C₁₅H₂₁NO₅
MW	295.33
InChIKey	FWZSWYCCQVYQJG-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.37
logP	1.0864
PSA	88.02
MR	80.9378
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-192.7551
PM7_Total_Energy_ev	-3788.57416
PM7_Electronic_Energy_ev	-26955.92238
PM7_Dipole_Debye	3.24639
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.179
PM7_LUMO_Energy_ev	-0.568
PM7_COSMO_Area_square_ang	315.98
PM7_COSMO_Volue_cubic_ang	348.39
PM7_Electron_Affinity_ev	0.568
PM7_Ionization_Energy_ev	9.179
PM7_Energy_Gap_ev	8.611
PM7_Global_Hardness_ev	4.3055
PM7_Global_Softness_ev	0.23226106143305075
PM7_Chemical_Potential_ev	-4.8735
PM7_Electronigativity_ev	4.8735
PM7_Back_Donation_Energy_ev	-1.076375
PM7_Electrophilicity_ev	2.7582164963418885
OPENEYE_Name	6-[(2~{R})-2,3-dihydroxy-3-methyl-butoxy]-4-methoxy-5-methyl-isoindolin-1-one
SMILES	c1c2c(c(c(c1OCC(C(C)(C)O)O)C)OC)CNC2=O
Canonical_SMILES	COc1c(C)c(OC[C@H](C(O)(C)C)O)cc2c1CNC2=O
InChI	1/C15H21NO5/c1-8-11(21-7-12(17)15(2,3)19)5-9-10(13(8)20-4)6-16-14(9)18/h5,12,17,19H,6-7H2,1-4H3,(H,16,18)/f/h16H
InChI_3D	1S/C15H21NO5/c1-8-11(21-7-12(17)15(2,3)19)5-9-10(13(8)20-4)6-16-14(9)18/h5,12,17,19H,6-7H2,1-4H3,(H,16,18)/t12-/m1/s1
AuxInfo	1/1/N:9,10,11,12,1,8,13,4,2,3,5,14,6,7,15,16,18,17,19,20,21/E:(2,3)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1d4;d3s4;s2;s3;s4;;;;;s13;s10s11s14;s7s8;d7;s14;s15;s6s12;s5s13;s1;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s16;s18;s19;/rC:.868,-1.5037,0;1.736,-1.0071,0;1.736,0,0;;0,-1.0058,0;.868,.5079,0;2.6938,-1.3184,0;2.6938,.311,0;-.8675,.4975,0;.1389,-4.5056,0;-.8597,-5.507,0;1.734,2.7579,0;-.8639,-2.507,0;-.8625,-3.507,0;-.8611,-4.507,0;3.2858,-.5036,0;3.0028,-2.2695,0;.1375,-3.5056,0;-1.8611,-4.5084,0;.868,2.2579,0;-.8653,-1.507,0;.8677,-2.0037,0;2.4905,.7678,0;3.1268,.561,0;-1.1162,.0637,0;-1.3012,.7462,0;-.6187,.9312,0;.1382,-4.0056,0;.1396,-5.0056,0;.6389,-4.5049,0;-.3597,-5.5063,0;-1.3597,-5.5077,0;-.859,-6.007,0;1.484,3.1909,0;2.167,3.0079,0;1.984,2.3249,0;-1.3639,-2.5077,0;-.3639,-2.5063,0;-1.3625,-3.5077,0;3.7858,-.5036,0;.3869,-3.0722,0;-2.1105,-4.9418,0;
Duplicates	ChEBI182052_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182052_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182052_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182052_s0.sdf