CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184309_s0 (99045)

Formula C₂₃H₄₄NO₄

MW 398.6

InChIKey DZMPWKUZNLITAZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 73

Number_Heavy_Atoms 28

Number_Rings 1

Number_Bonds 73

Rotat_Bonds 18

Unbranched_Chain 13

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.7

logP 6.165

PSA 59

MR 120.547

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.07044

PM7_Total_Energy_ev -4786.43323

PM7_Electronic_Energy_ev -40840.95044

PM7_Dipole_Debye 20.20838

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.222

PM7_LUMO_Energy_ev 3.521

PM7_COSMO_Area_square_ang 504.81

PM7_COSMO_Volue_cubic_ang 560.36

PM7_Electron_Affinity_ev -3.521

PM7_Ionization_Energy_ev 1.222

PM7_Energy_Gap_ev 4.743

PM7_Global_Hardness_ev 2.3715

PM7_Global_Softness_ev 0.421674045962471

PM7_Chemical_Potential_ev 1.1495

PM7_Electronigativity_ev -1.1495

PM7_Back_Donation_Energy_ev -0.592875

PM7_Electrophilicity_ev 0.2785895530255113

OPENEYE_Name methyl 4-[(2~{S})-4,4-dimethyl-3-oxido-2-tridecyl-oxazolidin-2-yl]butanoate

SMILES C(=O)(CCCC1(N(C(CO1)(C)C)[O-])CCCCCCCCCCCCC)OC

Canonical_SMILES CCCCCCCCCCCCC[C@@]1(CCCC(=O)OC)OCC(N1O)(C)C

InChI 1/C23H44NO4/c1-5-6-7-8-9-10-11-12-13-14-15-18-23(19-16-17-21(25)27-4)24(26)22(2,3)20-28-23/h5-20H2,1-4H3/q-1

InChI_3D 1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-18-23(19-16-17-21(25)27-4)24(26)22(2,3)20-28-23/h26H,5-20H2,1-4H3/t23-/m0/s1

AuxInfo 1/0/N:7,5,6,8,12,15,17,19,21,23,22,20,18,16,14,13,9,11,10,2,1,3,4,24,26,25,28,27/E:(2,3)/CRV:26-1/rA:72cCCCCCCCCCCCCCCCCCCCCCCCNO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s3;s3;;;s1;s4;s4;s7;s9s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21s22;s3s4;s24;d1;s2s4;s1s8;s2;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:3.6922,5.0631,0;-.3065,.9519,0;;1.3131,.9519,0;.1036,-.9946,0;-1.7124,-.3608,0;13.1805,-4.3552,0;3.694,6.7952,0;3.1914,4.1976,0;2.1896,2.4666,0;2.226,.5437,0;12.2676,-3.947,0;2.6905,3.3321,0;3.1388,.1354,0;11.3547,-3.5388,0;4.0517,-.2728,0;10.4418,-3.1305,0;4.9646,-.6811,0;9.529,-2.7223,0;5.8775,-1.0893,0;8.6161,-2.314,0;6.7903,-1.4975,0;7.7032,-1.9058,0;1.0014,0,0;1.5883,-.8097,0;4.6922,5.0621,0;.5007,1.5426,0;3.1931,5.9297,0;-.7634,.7488,0;-.5571,1.3846,0;.601,-.9428,0;-.3937,-1.0464,0;.1555,-1.4919,0;-1.8155,.1284,0;-1.6093,-.8501,0;-2.2017,-.4639,0;13.3846,-3.8988,0;12.9763,-4.8117,0;13.6369,-4.5594,0;3.2612,7.0456,0;4.1267,6.5447,0;3.9444,7.2279,0;3.6241,3.9472,0;2.7586,4.448,0;1.7569,2.717,0;2.6224,2.2161,0;2.4301,1.0001,0;2.0219,.0872,0;12.0635,-4.4034,0;12.4717,-3.4906,0;3.1233,3.0816,0;2.2577,3.5825,0;3.343,.5919,0;2.9347,-.321,0;11.1506,-3.9952,0;11.5588,-3.0823,0;4.2558,.1836,0;3.8476,-.7293,0;10.2377,-3.587,0;10.646,-2.6741,0;5.1687,-.2246,0;4.7605,-1.1375,0;9.3248,-3.1787,0;9.7331,-2.2658,0;6.0816,-.6329,0;5.6733,-1.5457,0;8.412,-2.7705,0;8.8202,-1.8576,0;6.9945,-1.0411,0;6.5862,-1.954,0;7.4991,-2.3622,0;7.9073,-1.4494,0;

Duplicates ChEBI184309_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184309_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184309_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184309_s0.sdf

Formula	C₂₃H₄₄NO₄
MW	398.6
InChIKey	DZMPWKUZNLITAZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	73
Number_Heavy_Atoms	28
Number_Rings	1
Number_Bonds	73
Rotat_Bonds	18
Unbranched_Chain	13
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.7
logP	6.165
PSA	59
MR	120.547
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.07044
PM7_Total_Energy_ev	-4786.43323
PM7_Electronic_Energy_ev	-40840.95044
PM7_Dipole_Debye	20.20838
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.222
PM7_LUMO_Energy_ev	3.521
PM7_COSMO_Area_square_ang	504.81
PM7_COSMO_Volue_cubic_ang	560.36
PM7_Electron_Affinity_ev	-3.521
PM7_Ionization_Energy_ev	1.222
PM7_Energy_Gap_ev	4.743
PM7_Global_Hardness_ev	2.3715
PM7_Global_Softness_ev	0.421674045962471
PM7_Chemical_Potential_ev	1.1495
PM7_Electronigativity_ev	-1.1495
PM7_Back_Donation_Energy_ev	-0.592875
PM7_Electrophilicity_ev	0.2785895530255113
OPENEYE_Name	methyl 4-[(2~{S})-4,4-dimethyl-3-oxido-2-tridecyl-oxazolidin-2-yl]butanoate
SMILES	C(=O)(CCCC1(N(C(CO1)(C)C)[O-])CCCCCCCCCCCCC)OC
Canonical_SMILES	CCCCCCCCCCCCC[C@@]1(CCCC(=O)OC)OCC(N1O)(C)C
InChI	1/C23H44NO4/c1-5-6-7-8-9-10-11-12-13-14-15-18-23(19-16-17-21(25)27-4)24(26)22(2,3)20-28-23/h5-20H2,1-4H3/q-1
InChI_3D	1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-18-23(19-16-17-21(25)27-4)24(26)22(2,3)20-28-23/h26H,5-20H2,1-4H3/t23-/m0/s1
AuxInfo	1/0/N:7,5,6,8,12,15,17,19,21,23,22,20,18,16,14,13,9,11,10,2,1,3,4,24,26,25,28,27/E:(2,3)/CRV:26-1/rA:72cCCCCCCCCCCCCCCCCCCCCCCCNO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s3;s3;;;s1;s4;s4;s7;s9s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21s22;s3s4;s24;d1;s2s4;s1s8;s2;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:3.6922,5.0631,0;-.3065,.9519,0;;1.3131,.9519,0;.1036,-.9946,0;-1.7124,-.3608,0;13.1805,-4.3552,0;3.694,6.7952,0;3.1914,4.1976,0;2.1896,2.4666,0;2.226,.5437,0;12.2676,-3.947,0;2.6905,3.3321,0;3.1388,.1354,0;11.3547,-3.5388,0;4.0517,-.2728,0;10.4418,-3.1305,0;4.9646,-.6811,0;9.529,-2.7223,0;5.8775,-1.0893,0;8.6161,-2.314,0;6.7903,-1.4975,0;7.7032,-1.9058,0;1.0014,0,0;1.5883,-.8097,0;4.6922,5.0621,0;.5007,1.5426,0;3.1931,5.9297,0;-.7634,.7488,0;-.5571,1.3846,0;.601,-.9428,0;-.3937,-1.0464,0;.1555,-1.4919,0;-1.8155,.1284,0;-1.6093,-.8501,0;-2.2017,-.4639,0;13.3846,-3.8988,0;12.9763,-4.8117,0;13.6369,-4.5594,0;3.2612,7.0456,0;4.1267,6.5447,0;3.9444,7.2279,0;3.6241,3.9472,0;2.7586,4.448,0;1.7569,2.717,0;2.6224,2.2161,0;2.4301,1.0001,0;2.0219,.0872,0;12.0635,-4.4034,0;12.4717,-3.4906,0;3.1233,3.0816,0;2.2577,3.5825,0;3.343,.5919,0;2.9347,-.321,0;11.1506,-3.9952,0;11.5588,-3.0823,0;4.2558,.1836,0;3.8476,-.7293,0;10.2377,-3.587,0;10.646,-2.6741,0;5.1687,-.2246,0;4.7605,-1.1375,0;9.3248,-3.1787,0;9.7331,-2.2658,0;6.0816,-.6329,0;5.6733,-1.5457,0;8.412,-2.7705,0;8.8202,-1.8576,0;6.9945,-1.0411,0;6.5862,-1.954,0;7.4991,-2.3622,0;7.9073,-1.4494,0;
Duplicates	ChEBI184309_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184309_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184309_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184309_s0.sdf