CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184308_s0 (99044)

Formula C₂₂H₄₂NO₄

MW 384.58

InChIKey XIKIHLYUXASSMJ-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 70

Number_Heavy_Atoms 27

Number_Rings 1

Number_Bonds 70

Rotat_Bonds 18

Unbranched_Chain 13

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.96

logP 6.0766

PSA 70

MR 116.227

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -200.35619

PM7_Total_Energy_ev -4636.92493

PM7_Electronic_Energy_ev -38585.54027

PM7_Dipole_Debye 21.42004

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.265

PM7_LUMO_Energy_ev 3.355

PM7_COSMO_Area_square_ang 484.24

PM7_COSMO_Volue_cubic_ang 537.64

PM7_Electron_Affinity_ev -3.355

PM7_Ionization_Energy_ev 1.265

PM7_Energy_Gap_ev 4.62

PM7_Global_Hardness_ev 2.31

PM7_Global_Softness_ev 0.4329004329004329

PM7_Chemical_Potential_ev 1.045

PM7_Electronigativity_ev -1.045

PM7_Back_Donation_Energy_ev -0.5775

PM7_Electrophilicity_ev 0.23636904761904762

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

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

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

InChI 1/C22H42NO4/c1-4-5-6-7-8-9-10-11-12-13-14-17-22(18-15-16-20(24)25)23(26)21(2,3)19-27-22/h4-19H2,1-3H3,(H,24,25)/q-1/f/h24H

InChI_3D 1S/C22H43NO4/c1-4-5-6-7-8-9-10-11-12-13-14-17-22(18-15-16-20(24)25)23(26)21(2,3)19-27-22/h26H,4-19H2,1-3H3,(H,24,25)/t22-/m0/s1

AuxInfo 1/1/N:7,5,6,11,14,16,18,20,22,21,19,17,15,13,12,8,10,9,2,1,3,4,23,25,27,24,26/E:(2,3)(24,25)/F:7,5,6,11,14,16,18,20,22,21,19,17,15,13,12,8,10,9,2,1,3,4,23,27,25,24,26/E:(2,3)/CRV:26-1/rA:69cCCCCCCCCCCCCCCCCCCCCCCNO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s3;s3;;s1;s4;s4;s7;s8s9;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20s21;s3s4;s23;d1;s2s4;s1;s2;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;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;s27;/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;3.1914,4.1976,0;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;3.6241,3.9472,0;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;3.4436,6.3624,0;

Duplicates ChEBI184308_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184308_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184308_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184308_s0.sdf

Formula	C₂₂H₄₂NO₄
MW	384.58
InChIKey	XIKIHLYUXASSMJ-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	70
Number_Heavy_Atoms	27
Number_Rings	1
Number_Bonds	70
Rotat_Bonds	18
Unbranched_Chain	13
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.96
logP	6.0766
PSA	70
MR	116.227
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-200.35619
PM7_Total_Energy_ev	-4636.92493
PM7_Electronic_Energy_ev	-38585.54027
PM7_Dipole_Debye	21.42004
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.265
PM7_LUMO_Energy_ev	3.355
PM7_COSMO_Area_square_ang	484.24
PM7_COSMO_Volue_cubic_ang	537.64
PM7_Electron_Affinity_ev	-3.355
PM7_Ionization_Energy_ev	1.265
PM7_Energy_Gap_ev	4.62
PM7_Global_Hardness_ev	2.31
PM7_Global_Softness_ev	0.4329004329004329
PM7_Chemical_Potential_ev	1.045
PM7_Electronigativity_ev	-1.045
PM7_Back_Donation_Energy_ev	-0.5775
PM7_Electrophilicity_ev	0.23636904761904762
OPENEYE_Name	4-[(2~{S})-4,4-dimethyl-3-oxido-2-tridecyl-oxazolidin-2-yl]butanoic acid
SMILES	C(=O)(CCCC1(N(C(CO1)(C)C)[O-])CCCCCCCCCCCCC)O
Canonical_SMILES	CCCCCCCCCCCCC[C@@]1(CCCC(=O)O)OCC(N1O)(C)C
InChI	1/C22H42NO4/c1-4-5-6-7-8-9-10-11-12-13-14-17-22(18-15-16-20(24)25)23(26)21(2,3)19-27-22/h4-19H2,1-3H3,(H,24,25)/q-1/f/h24H
InChI_3D	1S/C22H43NO4/c1-4-5-6-7-8-9-10-11-12-13-14-17-22(18-15-16-20(24)25)23(26)21(2,3)19-27-22/h26H,4-19H2,1-3H3,(H,24,25)/t22-/m0/s1
AuxInfo	1/1/N:7,5,6,11,14,16,18,20,22,21,19,17,15,13,12,8,10,9,2,1,3,4,23,25,27,24,26/E:(2,3)(24,25)/F:7,5,6,11,14,16,18,20,22,21,19,17,15,13,12,8,10,9,2,1,3,4,23,27,25,24,26/E:(2,3)/CRV:26-1/rA:69cCCCCCCCCCCCCCCCCCCCCCCNO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s3;s3;;s1;s4;s4;s7;s8s9;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20s21;s3s4;s23;d1;s2s4;s1;s2;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;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;s27;/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;3.1914,4.1976,0;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;3.6241,3.9472,0;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;3.4436,6.3624,0;
Duplicates	ChEBI184308_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184308_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184308_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184308_s0.sdf