CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189350_s0 (103592)

Formula C₁₇H₃₂N₂O₃

MW 312.45

InChIKey HXBMQUSMYFNYDT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.11

logP 3.3582

PSA 49.85

MR 96.993

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.82575

PM7_Total_Energy_ev -3780.27907

PM7_Electronic_Energy_ev -33150.15756

PM7_Dipole_Debye 1.91042

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.138

PM7_LUMO_Energy_ev 0.681

PM7_COSMO_Area_square_ang 337.46

PM7_COSMO_Volue_cubic_ang 430.14

PM7_Electron_Affinity_ev -0.681

PM7_Ionization_Energy_ev 9.138

PM7_Energy_Gap_ev 9.819

PM7_Global_Hardness_ev 4.9095

PM7_Global_Softness_ev 0.2036867298095529

PM7_Chemical_Potential_ev -4.2285

PM7_Electronigativity_ev 4.2285

PM7_Back_Donation_Energy_ev -1.227375

PM7_Electrophilicity_ev 1.820980980751604

OPENEYE_Name ~{tert}-butyl (2~{R},5~{R})-2-~{tert}-butyl-5-isobutyl-3-methyl-4-oxo-imidazolidine-1-carboxylate

SMILES C1(=O)C(N(C(N1C)C(C)(C)C)C(=O)OC(C)(C)C)CC(C)C

Canonical_SMILES CC(C[C@H]1N(C(=O)OC(C)(C)C)[C@@H](N(C1=O)C)C(C)(C)C)C

InChI 1/C17H32N2O3/c1-11(2)10-12-13(20)18(9)14(16(3,4)5)19(12)15(21)22-17(6,7)8/h11-12,14H,10H2,1-9H3

InChI_3D 1S/C17H32N2O3/c1-11(2)10-12-13(20)18(9)14(16(3,4)5)19(12)15(21)22-17(6,7)8/h11-12,14H,10H2,1-9H3/t12-,14-/m1/s1

AuxInfo 1/0/N:5,6,7,8,9,10,11,12,13,14,15,3,1,4,2,16,17,18,19,20,21,22/E:(1,2)(3,4,5)(6,7,8)/rA:54cCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;;;;;;;;;;s3;s5s6s14;s4s7s8s9;s10s11s12;s1s4s13;s2s3s4;d1;d2;s2s17;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;/rC:;.498,3.2926,0;-.3065,.9519,0;1.3131,.9519,0;-2.5403,1.0534,0;-3.0479,-.2666,0;2.6795,1.3165,0;.9485,2.3183,0;2.3148,2.6829,0;-.3718,5.7913,0;.6297,4.7928,0;-1.3703,4.7897,0;1.5883,-.8097,0;-1.2203,.5457,0;-2.1341,.1396,0;1.814,1.8174,0;-.3703,4.7913,0;1.0014,0,0;.5007,1.5426,0;-.5889,-.8082,0;1.3633,3.7939,0;-.3688,3.7913,0;-.5571,1.3846,0;1.7695,.7478,0;-2.9972,.8503,0;-2.0834,1.2565,0;-2.7433,1.5103,0;-3.251,.1903,0;-2.8448,-.7235,0;-3.5048,-.4697,0;2.9299,1.7493,0;3.1123,1.0661,0;2.4291,.8838,0;.698,1.8855,0;.5157,2.5687,0;1.1989,2.7511,0;1.8821,2.9334,0;2.7476,2.4325,0;2.5653,3.1157,0;-.8718,5.7905,0;.1282,5.792,0;-.3726,6.2913,0;.6289,5.2928,0;.6305,4.2928,0;1.1297,4.7936,0;-1.3695,4.2897,0;-1.3711,5.2897,0;-1.8703,4.789,0;1.1834,-1.1031,0;1.8817,-1.2145,0;1.9931,-.5163,0;-1.4234,1.0026,0;-1.0172,.0888,0;-1.931,-.3173,0;

Duplicates ChEBI189350_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189350_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189350_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189350_s0.sdf

Formula	C₁₇H₃₂N₂O₃
MW	312.45
InChIKey	HXBMQUSMYFNYDT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.11
logP	3.3582
PSA	49.85
MR	96.993
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.82575
PM7_Total_Energy_ev	-3780.27907
PM7_Electronic_Energy_ev	-33150.15756
PM7_Dipole_Debye	1.91042
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.138
PM7_LUMO_Energy_ev	0.681
PM7_COSMO_Area_square_ang	337.46
PM7_COSMO_Volue_cubic_ang	430.14
PM7_Electron_Affinity_ev	-0.681
PM7_Ionization_Energy_ev	9.138
PM7_Energy_Gap_ev	9.819
PM7_Global_Hardness_ev	4.9095
PM7_Global_Softness_ev	0.2036867298095529
PM7_Chemical_Potential_ev	-4.2285
PM7_Electronigativity_ev	4.2285
PM7_Back_Donation_Energy_ev	-1.227375
PM7_Electrophilicity_ev	1.820980980751604
OPENEYE_Name	~{tert}-butyl (2~{R},5~{R})-2-~{tert}-butyl-5-isobutyl-3-methyl-4-oxo-imidazolidine-1-carboxylate
SMILES	C1(=O)C(N(C(N1C)C(C)(C)C)C(=O)OC(C)(C)C)CC(C)C
Canonical_SMILES	CC(C[C@H]1N(C(=O)OC(C)(C)C)[C@@H](N(C1=O)C)C(C)(C)C)C
InChI	1/C17H32N2O3/c1-11(2)10-12-13(20)18(9)14(16(3,4)5)19(12)15(21)22-17(6,7)8/h11-12,14H,10H2,1-9H3
InChI_3D	1S/C17H32N2O3/c1-11(2)10-12-13(20)18(9)14(16(3,4)5)19(12)15(21)22-17(6,7)8/h11-12,14H,10H2,1-9H3/t12-,14-/m1/s1
AuxInfo	1/0/N:5,6,7,8,9,10,11,12,13,14,15,3,1,4,2,16,17,18,19,20,21,22/E:(1,2)(3,4,5)(6,7,8)/rA:54cCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;;;;;;;;;;s3;s5s6s14;s4s7s8s9;s10s11s12;s1s4s13;s2s3s4;d1;d2;s2s17;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;/rC:;.498,3.2926,0;-.3065,.9519,0;1.3131,.9519,0;-2.5403,1.0534,0;-3.0479,-.2666,0;2.6795,1.3165,0;.9485,2.3183,0;2.3148,2.6829,0;-.3718,5.7913,0;.6297,4.7928,0;-1.3703,4.7897,0;1.5883,-.8097,0;-1.2203,.5457,0;-2.1341,.1396,0;1.814,1.8174,0;-.3703,4.7913,0;1.0014,0,0;.5007,1.5426,0;-.5889,-.8082,0;1.3633,3.7939,0;-.3688,3.7913,0;-.5571,1.3846,0;1.7695,.7478,0;-2.9972,.8503,0;-2.0834,1.2565,0;-2.7433,1.5103,0;-3.251,.1903,0;-2.8448,-.7235,0;-3.5048,-.4697,0;2.9299,1.7493,0;3.1123,1.0661,0;2.4291,.8838,0;.698,1.8855,0;.5157,2.5687,0;1.1989,2.7511,0;1.8821,2.9334,0;2.7476,2.4325,0;2.5653,3.1157,0;-.8718,5.7905,0;.1282,5.792,0;-.3726,6.2913,0;.6289,5.2928,0;.6305,4.2928,0;1.1297,4.7936,0;-1.3695,4.2897,0;-1.3711,5.2897,0;-1.8703,4.789,0;1.1834,-1.1031,0;1.8817,-1.2145,0;1.9931,-.5163,0;-1.4234,1.0026,0;-1.0172,.0888,0;-1.931,-.3173,0;
Duplicates	ChEBI189350_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189350_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189350_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189350_s0.sdf