CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191398_s0_p0_t0 (2533715)

Formula C₂₃H₂₄N₂O₅

MW 408.45

InChIKey QQQVICPVGHLWDF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 3

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 2.98

logP 2.8867

PSA 68.31

MR 116.33

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.50379

PM7_Total_Energy_ev -4997.00529

PM7_Electronic_Energy_ev -42288.3726

PM7_Dipole_Debye 1.51716

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.752

PM7_LUMO_Energy_ev -0.341

PM7_COSMO_Area_square_ang 411.32

PM7_COSMO_Volue_cubic_ang 474.16

PM7_Electron_Affinity_ev 0.341

PM7_Ionization_Energy_ev 8.752

PM7_Energy_Gap_ev 8.411

PM7_Global_Hardness_ev 4.2055

PM7_Global_Softness_ev 0.23778385447628106

PM7_Chemical_Potential_ev -4.5465

PM7_Electronigativity_ev 4.5465

PM7_Back_Donation_Energy_ev -1.051375

PM7_Electrophilicity_ev 2.457574872191178

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

SMILES c1ccc(cc1)C2C(=O)N(C(=O)O2)C3CCCN(C3)CC4COc5ccccc5O4

Canonical_SMILES O=C1O[C@@H](C(=O)N1[C@H]1CCCN(C1)C[C@H]1COc2c(O1)cccc2)c1ccccc1

InChI 1/C23H24N2O5/c26-22-21(16-7-2-1-3-8-16)30-23(27)25(22)17-9-6-12-24(13-17)14-18-15-28-19-10-4-5-11-20(19)29-18/h1-5,7-8,10-11,17-18,21H,6,9,12-15H2

InChI_3D 1S/C23H24N2O5/c26-22-21(16-7-2-1-3-8-16)30-23(27)25(22)17-9-6-12-24(13-17)14-18-15-28-19-10-4-5-11-20(19)29-18/h1-5,7-8,10-11,17-18,21H,6,9,12-15H2/t17-,18-,21+/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,15,6,7,16,8,9,17,18,23,19,10,21,22,11,12,20,13,14,25,24,26,27,28,29,30/E:(2,3)(7,8)/rA:54cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;;;s15;s15;;;s10s13;s16s18;s19;s22;s13s14s21;s17s18s23;d13;d14;s11s19;s12s22;s14s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s23;/rC:7.0895,1.3922,0;6.3746,2.0914,0;6.847,.422,0;-2.9233,6.8901,0;-3.2667,5.9449,0;5.4074,1.8178,0;5.8797,.1483,0;-1.9341,7.071,0;-2.6209,5.1806,0;5.155,.8448,0;-1.2918,6.2974,0;-1.634,5.3517,0;3.3101,.1026,0;3.0301,1.7001,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.3422,5.7061,0;4.1928,.5725,0;.8675,.4975,0;0,4.7604,0;0,3.0104,0;2.5912,.7997,0;0,2.0104,0;3.1701,-.8876,0;2.5614,2.5834,0;-.3054,6.4781,0;-.9898,4.5868,0;4.0246,1.5585,0;7.5706,1.5283,0;6.4979,2.576,0;7.2059,.0739,0;-3.246,7.272,0;-3.7589,5.8571,0;5.0499,2.1674,0;5.7585,-.3368,0;-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;4.3794,.1087,0;1.0376,.0273,0;.4925,4.674,0;.5,3.0104,0;-.5,3.0104,0;

Duplicates CHEMBL5191398_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191398_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191398_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191398_s0_p0_t0.sdf

Formula	C₂₃H₂₄N₂O₅
MW	408.45
InChIKey	QQQVICPVGHLWDF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	3
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	2.98
logP	2.8867
PSA	68.31
MR	116.33
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.50379
PM7_Total_Energy_ev	-4997.00529
PM7_Electronic_Energy_ev	-42288.3726
PM7_Dipole_Debye	1.51716
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.752
PM7_LUMO_Energy_ev	-0.341
PM7_COSMO_Area_square_ang	411.32
PM7_COSMO_Volue_cubic_ang	474.16
PM7_Electron_Affinity_ev	0.341
PM7_Ionization_Energy_ev	8.752
PM7_Energy_Gap_ev	8.411
PM7_Global_Hardness_ev	4.2055
PM7_Global_Softness_ev	0.23778385447628106
PM7_Chemical_Potential_ev	-4.5465
PM7_Electronigativity_ev	4.5465
PM7_Back_Donation_Energy_ev	-1.051375
PM7_Electrophilicity_ev	2.457574872191178
OPENEYE_Name	(5~{R})-3-[(1~{R},3~{S})-1-[[(3~{S})-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-piperidyl]-5-phenyl-oxazolidine-2,4-dione
SMILES	c1ccc(cc1)C2C(=O)N(C(=O)O2)C3CCCN(C3)CC4COc5ccccc5O4
Canonical_SMILES	O=C1O[C@@H](C(=O)N1[C@H]1CCCN(C1)C[C@H]1COc2c(O1)cccc2)c1ccccc1
InChI	1/C23H24N2O5/c26-22-21(16-7-2-1-3-8-16)30-23(27)25(22)17-9-6-12-24(13-17)14-18-15-28-19-10-4-5-11-20(19)29-18/h1-5,7-8,10-11,17-18,21H,6,9,12-15H2
InChI_3D	1S/C23H24N2O5/c26-22-21(16-7-2-1-3-8-16)30-23(27)25(22)17-9-6-12-24(13-17)14-18-15-28-19-10-4-5-11-20(19)29-18/h1-5,7-8,10-11,17-18,21H,6,9,12-15H2/t17-,18-,21+/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,15,6,7,16,8,9,17,18,23,19,10,21,22,11,12,20,13,14,25,24,26,27,28,29,30/E:(2,3)(7,8)/rA:54cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;;;s15;s15;;;s10s13;s16s18;s19;s22;s13s14s21;s17s18s23;d13;d14;s11s19;s12s22;s14s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s23;/rC:7.0895,1.3922,0;6.3746,2.0914,0;6.847,.422,0;-2.9233,6.8901,0;-3.2667,5.9449,0;5.4074,1.8178,0;5.8797,.1483,0;-1.9341,7.071,0;-2.6209,5.1806,0;5.155,.8448,0;-1.2918,6.2974,0;-1.634,5.3517,0;3.3101,.1026,0;3.0301,1.7001,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.3422,5.7061,0;4.1928,.5725,0;.8675,.4975,0;0,4.7604,0;0,3.0104,0;2.5912,.7997,0;0,2.0104,0;3.1701,-.8876,0;2.5614,2.5834,0;-.3054,6.4781,0;-.9898,4.5868,0;4.0246,1.5585,0;7.5706,1.5283,0;6.4979,2.576,0;7.2059,.0739,0;-3.246,7.272,0;-3.7589,5.8571,0;5.0499,2.1674,0;5.7585,-.3368,0;-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;4.3794,.1087,0;1.0376,.0273,0;.4925,4.674,0;.5,3.0104,0;-.5,3.0104,0;
Duplicates	CHEMBL5191398_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191398_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191398_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191398_s0_p0_t0.sdf