CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193054_p0 (2535514)

Formula C₁₇H₂₂N₂O₄

MW 318.37

InChIKey RUKVWXAKAVGEQB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.32

logP 1.6188

PSA 51.24

MR 91.643

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.74364

PM7_Total_Energy_ev -3937.90455

PM7_Electronic_Energy_ev -29897.28656

PM7_Dipole_Debye 7.63749

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.676

PM7_LUMO_Energy_ev 0.272

PM7_COSMO_Area_square_ang 332.92

PM7_COSMO_Volue_cubic_ang 373.89

PM7_Electron_Affinity_ev -0.272

PM7_Ionization_Energy_ev 8.676

PM7_Energy_Gap_ev 8.948

PM7_Global_Hardness_ev 4.474

PM7_Global_Softness_ev 0.22351363433169424

PM7_Chemical_Potential_ev -4.202

PM7_Electronigativity_ev 4.202

PM7_Back_Donation_Energy_ev -1.1185

PM7_Electrophilicity_ev 1.973268216361198

OPENEYE_Name 3-[(1~{R},3~{S})-1-[[(3~{S})-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-piperidyl]oxazolidin-2-one

SMILES c1ccc2c(c1)OCC(O2)CN3CCCC(C3)N4C(=O)OCC4

Canonical_SMILES O=C1OCCN1[C@H]1CCCN(C1)C[C@H]1COc2c(O1)cccc2

InChI 1/C17H22N2O4/c20-17-19(8-9-21-17)13-4-3-7-18(10-13)11-14-12-22-15-5-1-2-6-16(15)23-14/h1-2,5-6,13-14H,3-4,7-12H2

InChI_3D 1S/C17H22N2O4/c20-17-19(8-9-21-17)13-4-3-7-18(10-13)11-14-12-22-15-5-1-2-6-16(15)23-14/h1-2,5-6,13-14H,3-4,7-12H2/t13-,14-/m0/s1

AuxInfo 1/0/N:1,2,8,9,3,4,10,11,13,12,17,14,15,16,5,6,7,19,18,20,23,21,22/rA:45cCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;;;s11;;s9s12;s14;s16;s7s11s15;s10s12s17;d7;s5s14;s6s16;s7s13;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;/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;3.0301,1.7001,0;-.8675,.4975,0;;-.8675,1.5027,0;3.3101,.1026,0;.8675,1.5027,0;4.1928,.5725,0;.3422,5.7061,0;.8675,.4975,0;0,4.7604,0;0,3.0104,0;2.5912,.7997,0;0,2.0104,0;2.5614,2.5834,0;-.3054,6.4781,0;-.9898,4.5868,0;4.0246,1.5585,0;-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;2.9267,-.2184,0;3.5895,-.312,0;1.0404,1.9719,0;1.3597,1.4149,0;4.3794,.1087,0;4.6739,.7087,0;.6634,6.0893,0;.7755,5.4566,0;1.0376,.0273,0;.4925,4.674,0;.5,3.0104,0;-.5,3.0104,0;

Duplicates CHEMBL5193054_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193054_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193054_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193054_p0.sdf

Formula	C₁₇H₂₂N₂O₄
MW	318.37
InChIKey	RUKVWXAKAVGEQB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.32
logP	1.6188
PSA	51.24
MR	91.643
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.74364
PM7_Total_Energy_ev	-3937.90455
PM7_Electronic_Energy_ev	-29897.28656
PM7_Dipole_Debye	7.63749
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.676
PM7_LUMO_Energy_ev	0.272
PM7_COSMO_Area_square_ang	332.92
PM7_COSMO_Volue_cubic_ang	373.89
PM7_Electron_Affinity_ev	-0.272
PM7_Ionization_Energy_ev	8.676
PM7_Energy_Gap_ev	8.948
PM7_Global_Hardness_ev	4.474
PM7_Global_Softness_ev	0.22351363433169424
PM7_Chemical_Potential_ev	-4.202
PM7_Electronigativity_ev	4.202
PM7_Back_Donation_Energy_ev	-1.1185
PM7_Electrophilicity_ev	1.973268216361198
OPENEYE_Name	3-[(1~{R},3~{S})-1-[[(3~{S})-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-piperidyl]oxazolidin-2-one
SMILES	c1ccc2c(c1)OCC(O2)CN3CCCC(C3)N4C(=O)OCC4
Canonical_SMILES	O=C1OCCN1[C@H]1CCCN(C1)C[C@H]1COc2c(O1)cccc2
InChI	1/C17H22N2O4/c20-17-19(8-9-21-17)13-4-3-7-18(10-13)11-14-12-22-15-5-1-2-6-16(15)23-14/h1-2,5-6,13-14H,3-4,7-12H2
InChI_3D	1S/C17H22N2O4/c20-17-19(8-9-21-17)13-4-3-7-18(10-13)11-14-12-22-15-5-1-2-6-16(15)23-14/h1-2,5-6,13-14H,3-4,7-12H2/t13-,14-/m0/s1
AuxInfo	1/0/N:1,2,8,9,3,4,10,11,13,12,17,14,15,16,5,6,7,19,18,20,23,21,22/rA:45cCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;;;s11;;s9s12;s14;s16;s7s11s15;s10s12s17;d7;s5s14;s6s16;s7s13;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;/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;3.0301,1.7001,0;-.8675,.4975,0;;-.8675,1.5027,0;3.3101,.1026,0;.8675,1.5027,0;4.1928,.5725,0;.3422,5.7061,0;.8675,.4975,0;0,4.7604,0;0,3.0104,0;2.5912,.7997,0;0,2.0104,0;2.5614,2.5834,0;-.3054,6.4781,0;-.9898,4.5868,0;4.0246,1.5585,0;-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;2.9267,-.2184,0;3.5895,-.312,0;1.0404,1.9719,0;1.3597,1.4149,0;4.3794,.1087,0;4.6739,.7087,0;.6634,6.0893,0;.7755,5.4566,0;1.0376,.0273,0;.4925,4.674,0;.5,3.0104,0;-.5,3.0104,0;
Duplicates	CHEMBL5193054_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193054_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193054_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193054_p0.sdf