CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3605_t0 (1395)

Formula C₂₇H₄₂Cl₂N₂O₆

MW 561.54

InChIKey PXKHGMGELZGJQE-SREBMQDQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 37

Number_Rings 1

Number_Bonds 80

Rotat_Bonds 23

Unbranched_Chain 15

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 6.5

logP 7.7467

PSA 125.29

MR 149.83

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -253.36161

PM7_Total_Energy_ev -6560.65869

PM7_Electronic_Energy_ev -69121.00426

PM7_Dipole_Debye 7.32897

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.305

PM7_LUMO_Energy_ev -1.487

PM7_COSMO_Area_square_ang 488.23

PM7_COSMO_Volue_cubic_ang 717.82

PM7_Electron_Affinity_ev 1.487

PM7_Ionization_Energy_ev 10.305

PM7_Energy_Gap_ev 8.818

PM7_Global_Hardness_ev 4.409

PM7_Global_Softness_ev 0.22680880018144703

PM7_Chemical_Potential_ev -5.896

PM7_Electronigativity_ev 5.896

PM7_Back_Donation_Energy_ev -1.10225

PM7_Electrophilicity_ev 3.942256293944205

OPENEYE_Name [(2~{R},3~{R})-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] hexadecanoate

SMILES c1cc(ccc1C(C(COC(=O)CCCCCCCCCCCCCCC)NC(=O)C(Cl)Cl)O)[N+](=O)[O-]

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)OC[C@H]([C@@H](c1ccc(cc1)[N](=O)O)O)NC(=O)C(Cl)Cl

InChI 1/C27H42Cl2N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(32)37-20-23(30-27(34)26(28)29)25(33)21-16-18-22(19-17-21)31(35)36/h16-19,23,25-26,33H,2-15,20H2,1H3,(H,30,34)/f/h30H

InChI_3D 1S/C27H43Cl2N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(32)37-20-23(30-27(34)26(28)29)25(33)21-16-18-22(19-17-21)31(35)36/h16-19,23,25-26,33H,2-15,20H2,1H3,(H,30,34)(H,35,36)/t23-,25-/m1/s1

AuxInfo 1/1/N:9,11,13,15,17,19,21,23,22,20,18,16,14,12,10,1,2,3,4,24,5,6,27,8,25,26,7,36,37,28,29,32,34,31,30,33,35/E:(16,17)(18,19)(28,29)(35,36)/F:m/E:m/CRV:31.5/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21s22;;s5;s7;s24s25;s7s27;s6;s29;d7;d8;d29;s25;s8s24;s26;s26;s1;s2;s3;s4;s9;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;s24;s24;s25;s26;s27;s28;s34;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.5,-2.866,0;.866,-4.5,0;13.8564,3,0;1.7321,-4,0;12.9904,2.5,0;2.5981,-3.5,0;12.1244,2,0;3.4641,-3,0;11.2583,1.5,0;4.3301,-2.5,0;10.3923,1,0;5.1962,-2,0;9.5263,.5,0;6.0622,-1.5,0;8.6603,0,0;6.9282,-1,0;7.7942,-.5,0;0,-3,0;0,-1,0;-2.5,-2.866,0;0,-2,0;-1,-2,0;0,3.0104,0;-.866,3.5104,0;-1,-3.7321,0;.866,-5.5,0;.866,3.5104,0;1,-1,0;0,-4,0;-2.5,-3.866,0;-2.5,-1.866,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;14.1064,2.567,0;13.6064,3.433,0;14.2894,3.25,0;1.9821,-4.433,0;1.4821,-3.567,0;12.7404,2.933,0;13.2404,2.067,0;2.8481,-3.933,0;2.3481,-3.067,0;11.8744,2.433,0;12.3744,1.567,0;3.7141,-3.433,0;3.2141,-2.567,0;11.0083,1.933,0;11.5083,1.067,0;4.5801,-2.933,0;4.0801,-2.067,0;10.1423,1.433,0;10.6423,.567,0;5.4462,-2.433,0;4.9462,-1.567,0;9.2763,.933,0;9.7763,.067,0;6.3122,-1.933,0;5.8122,-1.067,0;8.4103,.433,0;8.9103,-.433,0;7.1782,-1.433,0;6.6782,-.567,0;7.5442,-.067,0;8.0442,-.933,0;.5,-3,0;-.5,-3,0;-.5,-1,0;-3,-2.866,0;.5,-2,0;-1.25,-1.567,0;1.25,-1.433,0;

Duplicates ChEBI3605_t0;ChEBI3605_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3605_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3605_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3605_t0.sdf

Formula	C₂₇H₄₂Cl₂N₂O₆
MW	561.54
InChIKey	PXKHGMGELZGJQE-SREBMQDQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	37
Number_Rings	1
Number_Bonds	80
Rotat_Bonds	23
Unbranched_Chain	15
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	6.5
logP	7.7467
PSA	125.29
MR	149.83
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-253.36161
PM7_Total_Energy_ev	-6560.65869
PM7_Electronic_Energy_ev	-69121.00426
PM7_Dipole_Debye	7.32897
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.305
PM7_LUMO_Energy_ev	-1.487
PM7_COSMO_Area_square_ang	488.23
PM7_COSMO_Volue_cubic_ang	717.82
PM7_Electron_Affinity_ev	1.487
PM7_Ionization_Energy_ev	10.305
PM7_Energy_Gap_ev	8.818
PM7_Global_Hardness_ev	4.409
PM7_Global_Softness_ev	0.22680880018144703
PM7_Chemical_Potential_ev	-5.896
PM7_Electronigativity_ev	5.896
PM7_Back_Donation_Energy_ev	-1.10225
PM7_Electrophilicity_ev	3.942256293944205
OPENEYE_Name	[(2~{R},3~{R})-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] hexadecanoate
SMILES	c1cc(ccc1C(C(COC(=O)CCCCCCCCCCCCCCC)NC(=O)C(Cl)Cl)O)[N+](=O)[O-]
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@H]([C@@H](c1ccc(cc1)[N](=O)O)O)NC(=O)C(Cl)Cl
InChI	1/C27H42Cl2N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(32)37-20-23(30-27(34)26(28)29)25(33)21-16-18-22(19-17-21)31(35)36/h16-19,23,25-26,33H,2-15,20H2,1H3,(H,30,34)/f/h30H
InChI_3D	1S/C27H43Cl2N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(32)37-20-23(30-27(34)26(28)29)25(33)21-16-18-22(19-17-21)31(35)36/h16-19,23,25-26,33H,2-15,20H2,1H3,(H,30,34)(H,35,36)/t23-,25-/m1/s1
AuxInfo	1/1/N:9,11,13,15,17,19,21,23,22,20,18,16,14,12,10,1,2,3,4,24,5,6,27,8,25,26,7,36,37,28,29,32,34,31,30,33,35/E:(16,17)(18,19)(28,29)(35,36)/F:m/E:m/CRV:31.5/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21s22;;s5;s7;s24s25;s7s27;s6;s29;d7;d8;d29;s25;s8s24;s26;s26;s1;s2;s3;s4;s9;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;s24;s24;s25;s26;s27;s28;s34;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.5,-2.866,0;.866,-4.5,0;13.8564,3,0;1.7321,-4,0;12.9904,2.5,0;2.5981,-3.5,0;12.1244,2,0;3.4641,-3,0;11.2583,1.5,0;4.3301,-2.5,0;10.3923,1,0;5.1962,-2,0;9.5263,.5,0;6.0622,-1.5,0;8.6603,0,0;6.9282,-1,0;7.7942,-.5,0;0,-3,0;0,-1,0;-2.5,-2.866,0;0,-2,0;-1,-2,0;0,3.0104,0;-.866,3.5104,0;-1,-3.7321,0;.866,-5.5,0;.866,3.5104,0;1,-1,0;0,-4,0;-2.5,-3.866,0;-2.5,-1.866,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;14.1064,2.567,0;13.6064,3.433,0;14.2894,3.25,0;1.9821,-4.433,0;1.4821,-3.567,0;12.7404,2.933,0;13.2404,2.067,0;2.8481,-3.933,0;2.3481,-3.067,0;11.8744,2.433,0;12.3744,1.567,0;3.7141,-3.433,0;3.2141,-2.567,0;11.0083,1.933,0;11.5083,1.067,0;4.5801,-2.933,0;4.0801,-2.067,0;10.1423,1.433,0;10.6423,.567,0;5.4462,-2.433,0;4.9462,-1.567,0;9.2763,.933,0;9.7763,.067,0;6.3122,-1.933,0;5.8122,-1.067,0;8.4103,.433,0;8.9103,-.433,0;7.1782,-1.433,0;6.6782,-.567,0;7.5442,-.067,0;8.0442,-.933,0;.5,-3,0;-.5,-3,0;-.5,-1,0;-3,-2.866,0;.5,-2,0;-1.25,-1.567,0;1.25,-1.433,0;
Duplicates	ChEBI3605_t0;ChEBI3605_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3605_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3605_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3605_t0.sdf