CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5192 (2205)

Formula C₁₈H₂₄N₂O₅

MW 348.4

InChIKey RYQKWJPWKLPCHJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.82

logP 1.4718

PSA 90.12

MR 91.6918

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.42715

PM7_Total_Energy_ev -4383.02075

PM7_Electronic_Energy_ev -35420.74077

PM7_Dipole_Debye 7.29373

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.882

PM7_LUMO_Energy_ev -0.172

PM7_COSMO_Area_square_ang 357.18

PM7_COSMO_Volue_cubic_ang 424.09

PM7_Electron_Affinity_ev 0.172

PM7_Ionization_Energy_ev 8.882

PM7_Energy_Gap_ev 8.71

PM7_Global_Hardness_ev 4.355

PM7_Global_Softness_ev 0.2296211251435132

PM7_Chemical_Potential_ev -4.527

PM7_Electronigativity_ev 4.527

PM7_Back_Donation_Energy_ev -1.08875

PM7_Electrophilicity_ev 2.352896555683123

OPENEYE_Name (3~{S},4~{S},5~{R})-3-[(~{E})-[1-[(3~{S},4~{S},5~{R})-4,5-dimethyl-2-oxo-tetrahydrofuran-3-yl]-5-(hydroxymethyl)pyrrol-2-yl]methyleneamino]-4,5-dimethyl-tetrahydrofuran-2-one

SMILES c1cc(n(c1C=NC2C(=O)OC(C2C)C)C3C(=O)OC(C3C)C)CO

Canonical_SMILES OCc1ccc(n1[C@@H]1C(=O)O[C@@H]([C@H]1C)C)/C=N/[C@@H]1C(=O)O[C@@H]([C@H]1C)C

InChI 1/C18H24N2O5/c1-9-11(3)24-17(22)15(9)19-7-13-5-6-14(8-21)20(13)16-10(2)12(4)25-18(16)23/h5-7,9-12,15-16,21H,8H2,1-4H3

InChI_3D 1S/C18H24N2O5/c1-9-11(3)24-17(22)15(9)19-7-13-5-6-14(8-21)20(13)16-10(2)12(4)25-18(16)23/h5-7,9-12,15-16,21H,8H2,1-4H3/b19-7+/t9-,10-,11-,12-,15+,16+/m1/s1

AuxInfo 1/0/N:14,15,16,17,1,2,7,18,10,11,12,13,3,4,8,9,5,6,19,20,25,21,22,23,24/rA:49cCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;;s3;s5;s6;s8;s9;s10;s11;s10;s11;s12;s13;s4;w7s8;s3s4s9;d5;d6;s5s12;s6s13;s18;s1;s2;s7;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s25;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-3.9976,3.2767,0;-.4963,3.1874,0;-1.9711,1.4919,0;-3.1306,2.7786,0;.4981,3.2926,0;-3.3392,1.7991,0;.7031,4.2729,0;-4.3351,1.6924,0;-.1647,4.7729,0;-3.3372,.0491,0;1.1083,5.1871,0;-5.9991,1.1506,0;-1.4678,5.941,0;2.2648,1.2595,0;-2.1794,2.47,0;.5008,1.5426,0;-4.1013,4.2713,0;-.9931,2.3196,0;-4.7437,2.6102,0;-.9093,4.0986,0;3.2163,1.5672,0;-.2944,-.4041,0;1.2949,-.4049,0;-2.3425,1.1572,0;-2.9278,3.2356,0;.9955,3.2415,0;-2.842,1.747,0;1.179,4.1196,0;-4.2305,1.2035,0;.1286,5.1779,0;-3.8372,.0485,0;-2.8372,.0496,0;-3.3367,-.4509,0;1.5655,4.9845,0;.6512,5.3897,0;1.311,5.6442,0;-6.1539,1.6261,0;-5.8444,.6752,0;-6.4746,.9959,0;-1.8015,5.5687,0;-1.134,6.3133,0;-1.8401,6.2748,0;2.4186,.7837,0;2.1109,1.7352,0;3.5874,1.2321,0;

Duplicates ChEBI5192

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5192.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5192.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5192.sdf

Formula	C₁₈H₂₄N₂O₅
MW	348.4
InChIKey	RYQKWJPWKLPCHJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.82
logP	1.4718
PSA	90.12
MR	91.6918
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.42715
PM7_Total_Energy_ev	-4383.02075
PM7_Electronic_Energy_ev	-35420.74077
PM7_Dipole_Debye	7.29373
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.882
PM7_LUMO_Energy_ev	-0.172
PM7_COSMO_Area_square_ang	357.18
PM7_COSMO_Volue_cubic_ang	424.09
PM7_Electron_Affinity_ev	0.172
PM7_Ionization_Energy_ev	8.882
PM7_Energy_Gap_ev	8.71
PM7_Global_Hardness_ev	4.355
PM7_Global_Softness_ev	0.2296211251435132
PM7_Chemical_Potential_ev	-4.527
PM7_Electronigativity_ev	4.527
PM7_Back_Donation_Energy_ev	-1.08875
PM7_Electrophilicity_ev	2.352896555683123
OPENEYE_Name	(3~{S},4~{S},5~{R})-3-[(~{E})-[1-[(3~{S},4~{S},5~{R})-4,5-dimethyl-2-oxo-tetrahydrofuran-3-yl]-5-(hydroxymethyl)pyrrol-2-yl]methyleneamino]-4,5-dimethyl-tetrahydrofuran-2-one
SMILES	c1cc(n(c1C=NC2C(=O)OC(C2C)C)C3C(=O)OC(C3C)C)CO
Canonical_SMILES	OCc1ccc(n1[C@@H]1C(=O)O[C@@H]([C@H]1C)C)/C=N/[C@@H]1C(=O)O[C@@H]([C@H]1C)C
InChI	1/C18H24N2O5/c1-9-11(3)24-17(22)15(9)19-7-13-5-6-14(8-21)20(13)16-10(2)12(4)25-18(16)23/h5-7,9-12,15-16,21H,8H2,1-4H3
InChI_3D	1S/C18H24N2O5/c1-9-11(3)24-17(22)15(9)19-7-13-5-6-14(8-21)20(13)16-10(2)12(4)25-18(16)23/h5-7,9-12,15-16,21H,8H2,1-4H3/b19-7+/t9-,10-,11-,12-,15+,16+/m1/s1
AuxInfo	1/0/N:14,15,16,17,1,2,7,18,10,11,12,13,3,4,8,9,5,6,19,20,25,21,22,23,24/rA:49cCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;;s3;s5;s6;s8;s9;s10;s11;s10;s11;s12;s13;s4;w7s8;s3s4s9;d5;d6;s5s12;s6s13;s18;s1;s2;s7;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s25;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-3.9976,3.2767,0;-.4963,3.1874,0;-1.9711,1.4919,0;-3.1306,2.7786,0;.4981,3.2926,0;-3.3392,1.7991,0;.7031,4.2729,0;-4.3351,1.6924,0;-.1647,4.7729,0;-3.3372,.0491,0;1.1083,5.1871,0;-5.9991,1.1506,0;-1.4678,5.941,0;2.2648,1.2595,0;-2.1794,2.47,0;.5008,1.5426,0;-4.1013,4.2713,0;-.9931,2.3196,0;-4.7437,2.6102,0;-.9093,4.0986,0;3.2163,1.5672,0;-.2944,-.4041,0;1.2949,-.4049,0;-2.3425,1.1572,0;-2.9278,3.2356,0;.9955,3.2415,0;-2.842,1.747,0;1.179,4.1196,0;-4.2305,1.2035,0;.1286,5.1779,0;-3.8372,.0485,0;-2.8372,.0496,0;-3.3367,-.4509,0;1.5655,4.9845,0;.6512,5.3897,0;1.311,5.6442,0;-6.1539,1.6261,0;-5.8444,.6752,0;-6.4746,.9959,0;-1.8015,5.5687,0;-1.134,6.3133,0;-1.8401,6.2748,0;2.4186,.7837,0;2.1109,1.7352,0;3.5874,1.2321,0;
Duplicates	ChEBI5192
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5192.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5192.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5192.sdf