CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6095 (2681)

Formula C₁₆H₂₆O₃

MW 266.38

InChIKey IIWNDLDEVPJIBT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 45

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.77

logP 3.5273

PSA 43.37

MR 77.923

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.38344

PM7_Total_Energy_ev -3203.19251

PM7_Electronic_Energy_ev -22749.53109

PM7_Dipole_Debye 2.19183

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.006

PM7_LUMO_Energy_ev -0.026

PM7_COSMO_Area_square_ang 325.6

PM7_COSMO_Volue_cubic_ang 362.6

PM7_Electron_Affinity_ev 0.026

PM7_Ionization_Energy_ev 10.006

PM7_Energy_Gap_ev 9.98

PM7_Global_Hardness_ev 4.99

PM7_Global_Softness_ev 0.20040080160320642

PM7_Chemical_Potential_ev -5.016

PM7_Electronigativity_ev 5.016

PM7_Back_Donation_Energy_ev -1.2475

PM7_Electrophilicity_ev 2.521067735470942

OPENEYE_Name methyl (4~{R})-4-[(1~{R})-1,5-dimethyl-3-oxo-hexyl]cyclohexene-1-carboxylate

SMILES C1=C(CCC(C1)C(C)CC(=O)CC(C)C)C(=O)OC

Canonical_SMILES COC(=O)C1=CC[C@@H](CC1)[C@@H](CC(=O)CC(C)C)C

InChI 1/C16H26O3/c1-11(2)9-15(17)10-12(3)13-5-7-14(8-6-13)16(18)19-4/h7,11-13H,5-6,8-10H2,1-4H3

InChI_3D 1S/C16H26O3/c1-11(2)9-15(17)10-12(3)13-5-7-14(8-6-13)16(18)19-4/h7,11-13H,5-6,8-10H2,1-4H3/t12-,13+/m1/s1

AuxInfo 1/0/N:10,11,9,12,5,7,1,6,14,13,16,15,8,2,4,3,18,17,19/E:(1,2)/rA:45cCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1;s2;s6;s5s7;;;;;s4;s4;s8s9s13;s10s11s14;d3;d4;s3s12;s1;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;/rC:-.8675,.4975,0;;0,-1,0;-1.9329,4.3047,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;.1205,3.4195,0;-2.1929,6.5256,0;-.9124,7.1258,0;-.866,-2.5,0;-1.2886,3.54,0;-1.5927,5.2451,0;-.6443,2.7752,0;-1.2525,6.1855,0;.866,-1.5,0;-2.9173,4.1292,0;-.866,-1.5,0;-1.3001,.2469,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-.2017,3.8019,0;.4426,3.0371,0;.5029,3.7416,0;-2.0228,6.9958,0;-2.363,6.0555,0;-2.6631,6.6957,0;-.4422,6.9557,0;-1.3825,7.2959,0;-.7423,7.596,0;-1.366,-2.5,0;-.366,-2.5,0;-.866,-3,0;-.9062,3.8621,0;-1.671,3.2178,0;-1.1225,5.075,0;-2.0629,5.4152,0;-1.0267,2.453,0;-.7824,6.0154,0;

Duplicates ChEBI6095

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6095.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6095.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6095.sdf

Formula	C₁₆H₂₆O₃
MW	266.38
InChIKey	IIWNDLDEVPJIBT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	45
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.77
logP	3.5273
PSA	43.37
MR	77.923
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.38344
PM7_Total_Energy_ev	-3203.19251
PM7_Electronic_Energy_ev	-22749.53109
PM7_Dipole_Debye	2.19183
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.006
PM7_LUMO_Energy_ev	-0.026
PM7_COSMO_Area_square_ang	325.6
PM7_COSMO_Volue_cubic_ang	362.6
PM7_Electron_Affinity_ev	0.026
PM7_Ionization_Energy_ev	10.006
PM7_Energy_Gap_ev	9.98
PM7_Global_Hardness_ev	4.99
PM7_Global_Softness_ev	0.20040080160320642
PM7_Chemical_Potential_ev	-5.016
PM7_Electronigativity_ev	5.016
PM7_Back_Donation_Energy_ev	-1.2475
PM7_Electrophilicity_ev	2.521067735470942
OPENEYE_Name	methyl (4~{R})-4-[(1~{R})-1,5-dimethyl-3-oxo-hexyl]cyclohexene-1-carboxylate
SMILES	C1=C(CCC(C1)C(C)CC(=O)CC(C)C)C(=O)OC
Canonical_SMILES	COC(=O)C1=CC[C@@H](CC1)[C@@H](CC(=O)CC(C)C)C
InChI	1/C16H26O3/c1-11(2)9-15(17)10-12(3)13-5-7-14(8-6-13)16(18)19-4/h7,11-13H,5-6,8-10H2,1-4H3
InChI_3D	1S/C16H26O3/c1-11(2)9-15(17)10-12(3)13-5-7-14(8-6-13)16(18)19-4/h7,11-13H,5-6,8-10H2,1-4H3/t12-,13+/m1/s1
AuxInfo	1/0/N:10,11,9,12,5,7,1,6,14,13,16,15,8,2,4,3,18,17,19/E:(1,2)/rA:45cCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1;s2;s6;s5s7;;;;;s4;s4;s8s9s13;s10s11s14;d3;d4;s3s12;s1;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;/rC:-.8675,.4975,0;;0,-1,0;-1.9329,4.3047,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;.1205,3.4195,0;-2.1929,6.5256,0;-.9124,7.1258,0;-.866,-2.5,0;-1.2886,3.54,0;-1.5927,5.2451,0;-.6443,2.7752,0;-1.2525,6.1855,0;.866,-1.5,0;-2.9173,4.1292,0;-.866,-1.5,0;-1.3001,.2469,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-.2017,3.8019,0;.4426,3.0371,0;.5029,3.7416,0;-2.0228,6.9958,0;-2.363,6.0555,0;-2.6631,6.6957,0;-.4422,6.9557,0;-1.3825,7.2959,0;-.7423,7.596,0;-1.366,-2.5,0;-.366,-2.5,0;-.866,-3,0;-.9062,3.8621,0;-1.671,3.2178,0;-1.1225,5.075,0;-2.0629,5.4152,0;-1.0267,2.453,0;-.7824,6.0154,0;
Duplicates	ChEBI6095
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6095.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6095.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6095.sdf