CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102820_s0 (2937)

Formula C₂₀H₂₆N₂O₅

MW 374.44

InChIKey WVXAUICBQMLGGS-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 3

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 1.26

logP 2.8455

PSA 84.94

MR 103.16

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -185.21541

PM7_Total_Energy_ev -4656.88129

PM7_Electronic_Energy_ev -36179.81977

PM7_Dipole_Debye 3.65245

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.029

PM7_LUMO_Energy_ev -0.251

PM7_COSMO_Area_square_ang 398.6

PM7_COSMO_Volue_cubic_ang 451.8

PM7_Electron_Affinity_ev 0.251

PM7_Ionization_Energy_ev 9.029

PM7_Energy_Gap_ev 8.778

PM7_Global_Hardness_ev 4.389

PM7_Global_Softness_ev 0.227842333105491

PM7_Chemical_Potential_ev -4.64

PM7_Electronigativity_ev 4.64

PM7_Back_Donation_Energy_ev -1.09725

PM7_Electrophilicity_ev 2.4526771474139895

OPENEYE_Name ~{N}-[[(5~{R})-3-[4-[(1~{R},4~{S})-4-methoxy-5-oxo-cycloheptyl]phenyl]-2-oxo-oxazolidin-5-yl]methyl]acetamide

SMILES c1cc(ccc1C2CCC(=O)C(CC2)OC)N3C(=O)OC(C3)CNC(=O)C

Canonical_SMILES CO[C@H]1CC[C@H](CCC1=O)c1ccc(cc1)N1C[C@H](OC1=O)CNC(=O)C

InChI 1/C20H26N2O5/c1-13(23)21-11-17-12-22(20(25)27-17)16-7-3-14(4-8-16)15-5-9-18(24)19(26-2)10-6-15/h3-4,7-8,15,17,19H,5-6,9-12H2,1-2H3,(H,21,23)/f/h21H

InChI_3D 1S/C20H26N2O5/c1-13(23)21-11-17-12-22(20(25)27-17)16-7-3-14(4-8-16)15-5-9-18(24)19(26-2)10-6-15/h3-4,7-8,15,17,19H,5-6,9-12H2,1-2H3,(H,21,23)/t15-,17+,19-/m0/s1

AuxInfo 1/1/N:18,19,1,2,11,12,3,4,10,13,20,14,9,5,15,6,17,7,16,8,22,21,25,23,24,27,26/E:(3,4)(7,8)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s7;s10;;s12;;s5s11s12;s7s13;s14;s9;;s17;s6s8s14;s9s20;d7;d8;d9;s8s17;s16s19;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s22;/rC:1.7737,-2.5438,0;3.1785,-1.5256,0;1.1838,-1.7299,0;2.5886,-.7117,0;2.7681,-2.4375,0;1.5883,-.8097,0;6.0476,-3.9653,0;1.3131,.9519,0;-2.9246,-1.1595,0;5.459,-3.1491,0;4.4531,-3.1014,0;3.9716,-4.8458,0;4.8513,-5.3276,0;;3.7951,-3.8544,0;5.7739,-4.9332,0;-.3065,.9519,0;-3.8384,-1.5657,0;6.2594,-7.64,0;-1.9057,.2411,0;1.0014,0,0;-2.8195,-.165,0;7.0324,-3.7916,0;2.2646,1.2597,0;-2.116,-1.7478,0;.5007,1.5426,0;6.0828,-6.6557,0;1.5705,-3.0006,0;3.6759,-1.4746,0;.6866,-1.783,0;2.7939,-.2557,0;5.9194,-2.954,0;5.3711,-2.6569,0;4.5869,-2.6196,0;4.013,-2.8641,0;3.4722,-4.821,0;3.8356,-5.327,0;4.5205,-5.7025,0;5.1442,-5.7329,0;.0518,-.4973,0;-.4893,-.1031,0;3.3349,-4.0499,0;6.2733,-4.9577,0;-.5571,1.3846,0;-4.0415,-1.1088,0;-3.6353,-2.0226,0;-4.2953,-1.7687,0;5.7672,-7.7283,0;6.7515,-7.5518,0;6.3476,-8.1322,0;-1.7026,-.2158,0;-2.1087,.698,0;-3.2238,.1291,0;

Duplicates CHEMBL102820_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102820_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102820_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102820_s0.sdf

Formula	C₂₀H₂₆N₂O₅
MW	374.44
InChIKey	WVXAUICBQMLGGS-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	3
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	1.26
logP	2.8455
PSA	84.94
MR	103.16
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-185.21541
PM7_Total_Energy_ev	-4656.88129
PM7_Electronic_Energy_ev	-36179.81977
PM7_Dipole_Debye	3.65245
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.029
PM7_LUMO_Energy_ev	-0.251
PM7_COSMO_Area_square_ang	398.6
PM7_COSMO_Volue_cubic_ang	451.8
PM7_Electron_Affinity_ev	0.251
PM7_Ionization_Energy_ev	9.029
PM7_Energy_Gap_ev	8.778
PM7_Global_Hardness_ev	4.389
PM7_Global_Softness_ev	0.227842333105491
PM7_Chemical_Potential_ev	-4.64
PM7_Electronigativity_ev	4.64
PM7_Back_Donation_Energy_ev	-1.09725
PM7_Electrophilicity_ev	2.4526771474139895
OPENEYE_Name	~{N}-[[(5~{R})-3-[4-[(1~{R},4~{S})-4-methoxy-5-oxo-cycloheptyl]phenyl]-2-oxo-oxazolidin-5-yl]methyl]acetamide
SMILES	c1cc(ccc1C2CCC(=O)C(CC2)OC)N3C(=O)OC(C3)CNC(=O)C
Canonical_SMILES	CO[C@H]1CC[C@H](CCC1=O)c1ccc(cc1)N1C[C@H](OC1=O)CNC(=O)C
InChI	1/C20H26N2O5/c1-13(23)21-11-17-12-22(20(25)27-17)16-7-3-14(4-8-16)15-5-9-18(24)19(26-2)10-6-15/h3-4,7-8,15,17,19H,5-6,9-12H2,1-2H3,(H,21,23)/f/h21H
InChI_3D	1S/C20H26N2O5/c1-13(23)21-11-17-12-22(20(25)27-17)16-7-3-14(4-8-16)15-5-9-18(24)19(26-2)10-6-15/h3-4,7-8,15,17,19H,5-6,9-12H2,1-2H3,(H,21,23)/t15-,17+,19-/m0/s1
AuxInfo	1/1/N:18,19,1,2,11,12,3,4,10,13,20,14,9,5,15,6,17,7,16,8,22,21,25,23,24,27,26/E:(3,4)(7,8)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s7;s10;;s12;;s5s11s12;s7s13;s14;s9;;s17;s6s8s14;s9s20;d7;d8;d9;s8s17;s16s19;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s22;/rC:1.7737,-2.5438,0;3.1785,-1.5256,0;1.1838,-1.7299,0;2.5886,-.7117,0;2.7681,-2.4375,0;1.5883,-.8097,0;6.0476,-3.9653,0;1.3131,.9519,0;-2.9246,-1.1595,0;5.459,-3.1491,0;4.4531,-3.1014,0;3.9716,-4.8458,0;4.8513,-5.3276,0;;3.7951,-3.8544,0;5.7739,-4.9332,0;-.3065,.9519,0;-3.8384,-1.5657,0;6.2594,-7.64,0;-1.9057,.2411,0;1.0014,0,0;-2.8195,-.165,0;7.0324,-3.7916,0;2.2646,1.2597,0;-2.116,-1.7478,0;.5007,1.5426,0;6.0828,-6.6557,0;1.5705,-3.0006,0;3.6759,-1.4746,0;.6866,-1.783,0;2.7939,-.2557,0;5.9194,-2.954,0;5.3711,-2.6569,0;4.5869,-2.6196,0;4.013,-2.8641,0;3.4722,-4.821,0;3.8356,-5.327,0;4.5205,-5.7025,0;5.1442,-5.7329,0;.0518,-.4973,0;-.4893,-.1031,0;3.3349,-4.0499,0;6.2733,-4.9577,0;-.5571,1.3846,0;-4.0415,-1.1088,0;-3.6353,-2.0226,0;-4.2953,-1.7687,0;5.7672,-7.7283,0;6.7515,-7.5518,0;6.3476,-8.1322,0;-1.7026,-.2158,0;-2.1087,.698,0;-3.2238,.1291,0;
Duplicates	CHEMBL102820_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102820_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102820_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102820_s0.sdf