CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187694_p0 (2529621)

Formula C₁₉H₂₄N₂O₅

MW 360.41

InChIKey NXNGROOSSXSQBZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.08

logP 1.924

PSA 68.31

MR 101.495

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.72493

PM7_Total_Energy_ev -4506.59436

PM7_Electronic_Energy_ev -36196.20452

PM7_Dipole_Debye 2.27523

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.759

PM7_LUMO_Energy_ev -0.15

PM7_COSMO_Area_square_ang 368.38

PM7_COSMO_Volue_cubic_ang 424.61

PM7_Electron_Affinity_ev 0.15

PM7_Ionization_Energy_ev 8.759

PM7_Energy_Gap_ev 8.609

PM7_Global_Hardness_ev 4.3045

PM7_Global_Softness_ev 0.23231501916598907

PM7_Chemical_Potential_ev -4.4545

PM7_Electronigativity_ev 4.4545

PM7_Back_Donation_Energy_ev -1.076125

PM7_Electrophilicity_ev 2.3048635439656175

OPENEYE_Name 3-[(1~{R},3~{S})-1-[[(3~{S})-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-piperidyl]-5,5-dimethyl-oxazolidine-2,4-dione

SMILES c1ccc2c(c1)OCC(O2)CN3CCCC(C3)N4C(=O)C(OC4=O)(C)C

Canonical_SMILES O=C1OC(C(=O)N1[C@H]1CCCN(C1)C[C@H]1COc2c(O1)cccc2)(C)C

InChI 1/C19H24N2O5/c1-19(2)17(22)21(18(23)26-19)13-6-5-9-20(10-13)11-14-12-24-15-7-3-4-8-16(15)25-14/h3-4,7-8,13-14H,5-6,9-12H2,1-2H3

InChI_3D 1S/C19H24N2O5/c1-19(2)17(22)21(18(23)26-19)13-6-5-9-20(10-13)11-14-12-24-15-7-3-4-8-16(15)25-14/h3-4,7-8,13-14H,5-6,9-12H2,1-2H3/t13-,14-/m0/s1

AuxInfo 1/0/N:17,18,1,2,9,10,3,4,11,12,19,13,14,15,5,6,7,8,16,21,20,22,23,24,25,26/E:(1,2)/rA:50cCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s9;s9;;;s10s12;s13;s7;s16;s16;s15;s7s8s14;s11s12s19;d7;d8;s5s13;s6s15;s8s16;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;/rC:-2.9233,6.8901,0;-3.2667,5.9449,0;-1.9341,7.071,0;-2.6209,5.1806,0;-1.2918,6.2974,0;-1.634,5.3517,0;2.1701,-.7196,0;.645,-1.2715,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.3422,5.7061,0;.8675,.4975,0;0,4.7604,0;2.2015,-1.7192,0;3.9349,-1.4781,0;2.4441,-2.6893,0;0,3.0104,0;1.2077,-.4429,0;0,2.0104,0;2.9594,-.1056,0;-.3544,-1.3043,0;-.3054,6.4781,0;-.9898,4.5868,0;1.2625,-2.0638,0;-3.246,7.272,0;-3.7589,5.8571,0;-1.7634,7.541,0;-2.7918,4.7107,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.6634,6.0893,0;.7755,5.4566,0;1.36,.5838,0;.4925,4.674,0;3.866,-.9828,0;4.0037,-1.9733,0;4.4301,-1.4092,0;2.9291,-2.5681,0;1.959,-2.8106,0;2.5653,-3.1744,0;.5,3.0104,0;-.5,3.0104,0;

Duplicates CHEMBL5187694_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187694_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187694_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187694_p0.sdf

Formula	C₁₉H₂₄N₂O₅
MW	360.41
InChIKey	NXNGROOSSXSQBZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.08
logP	1.924
PSA	68.31
MR	101.495
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.72493
PM7_Total_Energy_ev	-4506.59436
PM7_Electronic_Energy_ev	-36196.20452
PM7_Dipole_Debye	2.27523
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.759
PM7_LUMO_Energy_ev	-0.15
PM7_COSMO_Area_square_ang	368.38
PM7_COSMO_Volue_cubic_ang	424.61
PM7_Electron_Affinity_ev	0.15
PM7_Ionization_Energy_ev	8.759
PM7_Energy_Gap_ev	8.609
PM7_Global_Hardness_ev	4.3045
PM7_Global_Softness_ev	0.23231501916598907
PM7_Chemical_Potential_ev	-4.4545
PM7_Electronigativity_ev	4.4545
PM7_Back_Donation_Energy_ev	-1.076125
PM7_Electrophilicity_ev	2.3048635439656175
OPENEYE_Name	3-[(1~{R},3~{S})-1-[[(3~{S})-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-piperidyl]-5,5-dimethyl-oxazolidine-2,4-dione
SMILES	c1ccc2c(c1)OCC(O2)CN3CCCC(C3)N4C(=O)C(OC4=O)(C)C
Canonical_SMILES	O=C1OC(C(=O)N1[C@H]1CCCN(C1)C[C@H]1COc2c(O1)cccc2)(C)C
InChI	1/C19H24N2O5/c1-19(2)17(22)21(18(23)26-19)13-6-5-9-20(10-13)11-14-12-24-15-7-3-4-8-16(15)25-14/h3-4,7-8,13-14H,5-6,9-12H2,1-2H3
InChI_3D	1S/C19H24N2O5/c1-19(2)17(22)21(18(23)26-19)13-6-5-9-20(10-13)11-14-12-24-15-7-3-4-8-16(15)25-14/h3-4,7-8,13-14H,5-6,9-12H2,1-2H3/t13-,14-/m0/s1
AuxInfo	1/0/N:17,18,1,2,9,10,3,4,11,12,19,13,14,15,5,6,7,8,16,21,20,22,23,24,25,26/E:(1,2)/rA:50cCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s9;s9;;;s10s12;s13;s7;s16;s16;s15;s7s8s14;s11s12s19;d7;d8;s5s13;s6s15;s8s16;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;/rC:-2.9233,6.8901,0;-3.2667,5.9449,0;-1.9341,7.071,0;-2.6209,5.1806,0;-1.2918,6.2974,0;-1.634,5.3517,0;2.1701,-.7196,0;.645,-1.2715,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.3422,5.7061,0;.8675,.4975,0;0,4.7604,0;2.2015,-1.7192,0;3.9349,-1.4781,0;2.4441,-2.6893,0;0,3.0104,0;1.2077,-.4429,0;0,2.0104,0;2.9594,-.1056,0;-.3544,-1.3043,0;-.3054,6.4781,0;-.9898,4.5868,0;1.2625,-2.0638,0;-3.246,7.272,0;-3.7589,5.8571,0;-1.7634,7.541,0;-2.7918,4.7107,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.6634,6.0893,0;.7755,5.4566,0;1.36,.5838,0;.4925,4.674,0;3.866,-.9828,0;4.0037,-1.9733,0;4.4301,-1.4092,0;2.9291,-2.5681,0;1.959,-2.8106,0;2.5653,-3.1744,0;.5,3.0104,0;-.5,3.0104,0;
Duplicates	CHEMBL5187694_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187694_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187694_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187694_p0.sdf