CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184005 (98741)

Formula C₂₆H₄₅NO₄

MW 435.65

InChIKey YGBSGZPIDCXNEH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 31

Number_Rings 1

Number_Bonds 76

Rotat_Bonds 16

Unbranched_Chain 15

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 8.52

logP 6.5699

PSA 55.84

MR 132.99

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -198.9774

PM7_Total_Energy_ev -5169.69137

PM7_Electronic_Energy_ev -44933.86613

PM7_Dipole_Debye 5.88687

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.382

PM7_LUMO_Energy_ev -0.085

PM7_COSMO_Area_square_ang 536.68

PM7_COSMO_Volue_cubic_ang 607.36

PM7_Electron_Affinity_ev 0.085

PM7_Ionization_Energy_ev 9.382

PM7_Energy_Gap_ev 9.297

PM7_Global_Hardness_ev 4.6485

PM7_Global_Softness_ev 0.21512315800795956

PM7_Chemical_Potential_ev -4.7335

PM7_Electronigativity_ev 4.7335

PM7_Back_Donation_Energy_ev -1.162125

PM7_Electrophilicity_ev 2.410027132408304

OPENEYE_Name ~{tert}-butyl (4~{S})-4-hexadec-2-ynoyl-2,2-dimethyl-oxazolidine-3-carboxylate

SMILES C(#CCCCCCCCCCCCCC)C(=O)C1COC(N1C(=O)OC(C)(C)C)(C)C

Canonical_SMILES CCCCCCCCCCCCCC#CC(=O)[C@@H]1COC(N1C(=O)OC(C)(C)C)(C)C

InChI 1/C26H45NO4/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(28)22-21-30-26(5,6)27(22)24(29)31-25(2,3)4/h22H,7-18,21H2,1-6H3

InChI_3D 1S/C26H45NO4/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(28)22-21-30-26(5,6)27(22)24(29)31-25(2,3)4/h22H,7-18,21H2,1-6H3/t22-/m0/s1

AuxInfo 1/0/N:10,11,12,13,8,9,15,17,19,21,23,25,24,22,20,18,16,14,2,1,5,6,3,4,26,7,27,28,29,30,31/E:(2,3,4)(5,6)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;s1;;;s3s5;;s7;s7;;;;;s2;s10;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23s24;s11s12s13;s4s6s7;d3;d4;s5s7;s4s26;s5;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;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;s25;/rC:-.7059,-1.5817,0;-1.5154,-2.1688,0;.1036,-.9946,0;2.0284,-1.417,0;-.3065,.9519,0;;1.3131,.9519,0;2.1896,2.4666,0;2.226,.5437,0;-12.0394,-9.8007,0;2.7943,-3.9494,0;1.3978,-3.7266,0;3.0172,-2.5529,0;-2.325,-2.7558,0;-11.2299,-9.2136,0;-3.1345,-3.3429,0;-10.4203,-8.6265,0;-3.944,-3.93,0;-9.6108,-8.0394,0;-4.7536,-4.517,0;-8.8013,-7.4524,0;-5.5631,-5.1041,0;-7.9917,-6.8653,0;-6.3726,-5.6912,0;-7.1822,-6.2782,0;2.2075,-3.1397,0;1.0014,0,0;1.0168,-1.4022,0;3.023,-1.3136,0;.5007,1.5426,0;1.6206,-2.33,0;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;1.7569,2.717,0;2.4401,2.8993,0;2.6224,2.2161,0;2.4301,1.0001,0;2.0219,.0872,0;2.6824,.3395,0;-12.3329,-9.3959,0;-11.7459,-10.2054,0;-12.4442,-10.0942,0;3.1992,-3.656,0;2.3895,-4.2428,0;3.0878,-4.3543,0;1.6912,-4.1314,0;1.1044,-3.3217,0;.993,-4.02,0;3.3106,-2.9577,0;2.7237,-2.148,0;3.422,-2.2594,0;-2.0314,-3.1606,0;-2.6185,-2.3511,0;-10.9363,-9.6184,0;-11.5234,-8.8088,0;-2.841,-3.7477,0;-3.428,-2.9381,0;-10.7139,-8.2217,0;-10.1268,-9.0313,0;-3.6505,-4.3347,0;-4.2376,-3.5252,0;-9.9043,-7.6347,0;-9.3173,-8.4442,0;-4.46,-4.9218,0;-5.0471,-4.1123,0;-9.0948,-7.0476,0;-8.5077,-7.8571,0;-5.2696,-5.5089,0;-5.8566,-4.6993,0;-8.2853,-6.4605,0;-7.6982,-7.2701,0;-6.0791,-6.0959,0;-6.6662,-5.2864,0;-7.4757,-5.8735,0;-6.8887,-6.683,0;

Duplicates ChEBI184005

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184005.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184005.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184005.sdf

Formula	C₂₆H₄₅NO₄
MW	435.65
InChIKey	YGBSGZPIDCXNEH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	31
Number_Rings	1
Number_Bonds	76
Rotat_Bonds	16
Unbranched_Chain	15
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	8.52
logP	6.5699
PSA	55.84
MR	132.99
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-198.9774
PM7_Total_Energy_ev	-5169.69137
PM7_Electronic_Energy_ev	-44933.86613
PM7_Dipole_Debye	5.88687
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.382
PM7_LUMO_Energy_ev	-0.085
PM7_COSMO_Area_square_ang	536.68
PM7_COSMO_Volue_cubic_ang	607.36
PM7_Electron_Affinity_ev	0.085
PM7_Ionization_Energy_ev	9.382
PM7_Energy_Gap_ev	9.297
PM7_Global_Hardness_ev	4.6485
PM7_Global_Softness_ev	0.21512315800795956
PM7_Chemical_Potential_ev	-4.7335
PM7_Electronigativity_ev	4.7335
PM7_Back_Donation_Energy_ev	-1.162125
PM7_Electrophilicity_ev	2.410027132408304
OPENEYE_Name	~{tert}-butyl (4~{S})-4-hexadec-2-ynoyl-2,2-dimethyl-oxazolidine-3-carboxylate
SMILES	C(#CCCCCCCCCCCCCC)C(=O)C1COC(N1C(=O)OC(C)(C)C)(C)C
Canonical_SMILES	CCCCCCCCCCCCCC#CC(=O)[C@@H]1COC(N1C(=O)OC(C)(C)C)(C)C
InChI	1/C26H45NO4/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(28)22-21-30-26(5,6)27(22)24(29)31-25(2,3)4/h22H,7-18,21H2,1-6H3
InChI_3D	1S/C26H45NO4/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(28)22-21-30-26(5,6)27(22)24(29)31-25(2,3)4/h22H,7-18,21H2,1-6H3/t22-/m0/s1
AuxInfo	1/0/N:10,11,12,13,8,9,15,17,19,21,23,25,24,22,20,18,16,14,2,1,5,6,3,4,26,7,27,28,29,30,31/E:(2,3,4)(5,6)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;s1;;;s3s5;;s7;s7;;;;;s2;s10;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23s24;s11s12s13;s4s6s7;d3;d4;s5s7;s4s26;s5;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;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;s25;/rC:-.7059,-1.5817,0;-1.5154,-2.1688,0;.1036,-.9946,0;2.0284,-1.417,0;-.3065,.9519,0;;1.3131,.9519,0;2.1896,2.4666,0;2.226,.5437,0;-12.0394,-9.8007,0;2.7943,-3.9494,0;1.3978,-3.7266,0;3.0172,-2.5529,0;-2.325,-2.7558,0;-11.2299,-9.2136,0;-3.1345,-3.3429,0;-10.4203,-8.6265,0;-3.944,-3.93,0;-9.6108,-8.0394,0;-4.7536,-4.517,0;-8.8013,-7.4524,0;-5.5631,-5.1041,0;-7.9917,-6.8653,0;-6.3726,-5.6912,0;-7.1822,-6.2782,0;2.2075,-3.1397,0;1.0014,0,0;1.0168,-1.4022,0;3.023,-1.3136,0;.5007,1.5426,0;1.6206,-2.33,0;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;1.7569,2.717,0;2.4401,2.8993,0;2.6224,2.2161,0;2.4301,1.0001,0;2.0219,.0872,0;2.6824,.3395,0;-12.3329,-9.3959,0;-11.7459,-10.2054,0;-12.4442,-10.0942,0;3.1992,-3.656,0;2.3895,-4.2428,0;3.0878,-4.3543,0;1.6912,-4.1314,0;1.1044,-3.3217,0;.993,-4.02,0;3.3106,-2.9577,0;2.7237,-2.148,0;3.422,-2.2594,0;-2.0314,-3.1606,0;-2.6185,-2.3511,0;-10.9363,-9.6184,0;-11.5234,-8.8088,0;-2.841,-3.7477,0;-3.428,-2.9381,0;-10.7139,-8.2217,0;-10.1268,-9.0313,0;-3.6505,-4.3347,0;-4.2376,-3.5252,0;-9.9043,-7.6347,0;-9.3173,-8.4442,0;-4.46,-4.9218,0;-5.0471,-4.1123,0;-9.0948,-7.0476,0;-8.5077,-7.8571,0;-5.2696,-5.5089,0;-5.8566,-4.6993,0;-8.2853,-6.4605,0;-7.6982,-7.2701,0;-6.0791,-6.0959,0;-6.6662,-5.2864,0;-7.4757,-5.8735,0;-6.8887,-6.683,0;
Duplicates	ChEBI184005
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184005.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184005.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184005.sdf