CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179819_s0 (95754)

Formula C₁₆H₃₀O₂

MW 254.41

InChIKey CFHHQGFWTMEJQN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.97

logP 4.2825

PSA 26.3

MR 78.197

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.18911

PM7_Total_Energy_ev -2961.76708

PM7_Electronic_Energy_ev -22650.66214

PM7_Dipole_Debye 4.56301

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.536

PM7_LUMO_Energy_ev 0.963

PM7_COSMO_Area_square_ang 323.1

PM7_COSMO_Volue_cubic_ang 374.88

PM7_Electron_Affinity_ev -0.963

PM7_Ionization_Energy_ev 10.536

PM7_Energy_Gap_ev 11.499

PM7_Global_Hardness_ev 5.7495

PM7_Global_Softness_ev 0.17392816766675362

PM7_Chemical_Potential_ev -4.7865

PM7_Electronigativity_ev 4.7865

PM7_Back_Donation_Energy_ev -1.437375

PM7_Electrophilicity_ev 1.9923977954604748

OPENEYE_Name (3~{R},4~{R})-3-methyl-4-[(1~{R},3~{R},5~{R})-1,3,5,7-tetramethyloctyl]oxetan-2-one

SMILES C1(=O)C(C(O1)C(C)CC(C)CC(C)CC(C)C)C

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

InChI 1/C16H30O2/c1-10(2)7-11(3)8-12(4)9-13(5)15-14(6)16(17)18-15/h10-15H,7-9H2,1-6H3

InChI_3D 1S/C16H30O2/c1-10(2)7-11(3)8-12(4)9-13(5)15-14(6)16(17)18-15/h10-15H,7-9H2,1-6H3/t11-,12-,13-,14-,15-/m1/s1

AuxInfo 1/0/N:6,7,9,8,5,4,11,12,10,14,16,15,13,2,3,1,17,18/E:(1,2)/rA:48cCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;;;;;;;;;s3s5s10;s6s7s11;s8s10s12;s9s11s12;d1;s1s3;s2;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;/rC:.0051,.9999,0;;.9999,-.0051,0;-1,.0051,0;2.005,.9898,0;7.9947,-1.0408,0;6.9896,-2.0357,0;3.9948,-1.0204,0;6.0049,.9694,0;2.9999,-.0153,0;6.9998,-.0357,0;4.9998,-.0255,0;1.9999,-.0102,0;6.9947,-1.0357,0;3.9999,-.0204,0;5.9998,-.0306,0;-.6984,1.7106,0;1.005,.9948,0;-.0026,-.5,0;.9973,-.5051,0;-1.0025,-.4949,0;-.9974,.5051,0;-1.5,.0077,0;1.505,.9923,0;2.505,.9872,0;2.0075,1.4898,0;7.9973,-.5408,0;8.4947,-1.0433,0;7.9922,-1.5408,0;7.4896,-2.0382,0;6.4896,-2.0331,0;6.9871,-2.5357,0;4.4948,-1.0229,0;3.4948,-1.0178,0;3.9922,-1.5204,0;5.5049,.9719,0;6.5049,.9668,0;6.0075,1.4694,0;3.0024,.4847,0;2.9973,-.5153,0;7.4998,-.0383,0;7.0024,.4643,0;5.0024,.4745,0;4.9973,-.5255,0;1.9973,-.5102,0;6.4947,-1.0331,0;4.0024,.4796,0;5.9973,-.5306,0;

Duplicates ChEBI179819_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179819_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179819_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179819_s0.sdf

Formula	C₁₆H₃₀O₂
MW	254.41
InChIKey	CFHHQGFWTMEJQN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.97
logP	4.2825
PSA	26.3
MR	78.197
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.18911
PM7_Total_Energy_ev	-2961.76708
PM7_Electronic_Energy_ev	-22650.66214
PM7_Dipole_Debye	4.56301
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.536
PM7_LUMO_Energy_ev	0.963
PM7_COSMO_Area_square_ang	323.1
PM7_COSMO_Volue_cubic_ang	374.88
PM7_Electron_Affinity_ev	-0.963
PM7_Ionization_Energy_ev	10.536
PM7_Energy_Gap_ev	11.499
PM7_Global_Hardness_ev	5.7495
PM7_Global_Softness_ev	0.17392816766675362
PM7_Chemical_Potential_ev	-4.7865
PM7_Electronigativity_ev	4.7865
PM7_Back_Donation_Energy_ev	-1.437375
PM7_Electrophilicity_ev	1.9923977954604748
OPENEYE_Name	(3~{R},4~{R})-3-methyl-4-[(1~{R},3~{R},5~{R})-1,3,5,7-tetramethyloctyl]oxetan-2-one
SMILES	C1(=O)C(C(O1)C(C)CC(C)CC(C)CC(C)C)C
Canonical_SMILES	C[C@H](C[C@@H](CC(C)C)C)C[C@H]([C@H]1OC(=O)[C@@H]1C)C
InChI	1/C16H30O2/c1-10(2)7-11(3)8-12(4)9-13(5)15-14(6)16(17)18-15/h10-15H,7-9H2,1-6H3
InChI_3D	1S/C16H30O2/c1-10(2)7-11(3)8-12(4)9-13(5)15-14(6)16(17)18-15/h10-15H,7-9H2,1-6H3/t11-,12-,13-,14-,15-/m1/s1
AuxInfo	1/0/N:6,7,9,8,5,4,11,12,10,14,16,15,13,2,3,1,17,18/E:(1,2)/rA:48cCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;;;;;;;;;s3s5s10;s6s7s11;s8s10s12;s9s11s12;d1;s1s3;s2;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;/rC:.0051,.9999,0;;.9999,-.0051,0;-1,.0051,0;2.005,.9898,0;7.9947,-1.0408,0;6.9896,-2.0357,0;3.9948,-1.0204,0;6.0049,.9694,0;2.9999,-.0153,0;6.9998,-.0357,0;4.9998,-.0255,0;1.9999,-.0102,0;6.9947,-1.0357,0;3.9999,-.0204,0;5.9998,-.0306,0;-.6984,1.7106,0;1.005,.9948,0;-.0026,-.5,0;.9973,-.5051,0;-1.0025,-.4949,0;-.9974,.5051,0;-1.5,.0077,0;1.505,.9923,0;2.505,.9872,0;2.0075,1.4898,0;7.9973,-.5408,0;8.4947,-1.0433,0;7.9922,-1.5408,0;7.4896,-2.0382,0;6.4896,-2.0331,0;6.9871,-2.5357,0;4.4948,-1.0229,0;3.4948,-1.0178,0;3.9922,-1.5204,0;5.5049,.9719,0;6.5049,.9668,0;6.0075,1.4694,0;3.0024,.4847,0;2.9973,-.5153,0;7.4998,-.0383,0;7.0024,.4643,0;5.0024,.4745,0;4.9973,-.5255,0;1.9973,-.5102,0;6.4947,-1.0331,0;4.0024,.4796,0;5.9973,-.5306,0;
Duplicates	ChEBI179819_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179819_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179819_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179819_s0.sdf