CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48410 (13973)

Formula C₁₆H₂₈O₃

MW 268.4

InChIKey ULMJZNJSRRRTLJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 47

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.88

logP 2.9715

PSA 46.53

MR 78.8848

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.93041

PM7_Total_Energy_ev -3229.48925

PM7_Electronic_Energy_ev -25009.31002

PM7_Dipole_Debye 3.34172

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.338

PM7_LUMO_Energy_ev 0.706

PM7_COSMO_Area_square_ang 310.07

PM7_COSMO_Volue_cubic_ang 377.64

PM7_Electron_Affinity_ev -0.706

PM7_Ionization_Energy_ev 9.338

PM7_Energy_Gap_ev 10.044

PM7_Global_Hardness_ev 5.022

PM7_Global_Softness_ev 0.19912385503783353

PM7_Chemical_Potential_ev -4.316

PM7_Electronigativity_ev 4.316

PM7_Back_Donation_Energy_ev -1.2555

PM7_Electrophilicity_ev 1.8546252489048187

OPENEYE_Name (2~{S},3~{S},4~{S})-3-[(~{E})-1,5-dimethylhex-1-enyl]-4-(hydroxymethyl)-2-methoxy-cyclohexanone

SMILES C1(=O)CCC(C(C1OC)C(=CCCC(C)C)C)CO

Canonical_SMILES CO[C@@H]1C(=O)CC[C@@H]([C@H]1/C(=C/CCC(C)C)/C)CO

InChI 1/C16H28O3/c1-11(2)6-5-7-12(3)15-13(10-17)8-9-14(18)16(15)19-4/h7,11,13,15-17H,5-6,8-10H2,1-4H3

InChI_3D 1S/C16H28O3/c1-11(2)6-5-7-12(3)15-13(10-17)8-9-14(18)16(15)19-4/h7,11,13,15-17H,5-6,8-10H2,1-4H3/b12-7+/t13-,15-,16-/m1/s1

AuxInfo 1/0/N:10,11,9,12,13,15,2,5,4,14,16,3,8,1,7,6,18,17,19/E:(1,2)/rA:47cCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;s1;s4;s1;s3s6;s5s7;s3;;;;s2;s8;s13;s10s11s15;d1;s14;s6s12;s2;s4;s4;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;/rC:;.8327,3.9134,0;1.4725,3.1448,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;2.458,3.3146,0;2.8082,6.3827,0;.9315,7.0741,0;2.8375,.8429,0;1.1784,4.8517,0;-1.1275,3.3488,0;1.5242,5.79,0;1.8699,6.7284,0;0,-1,0;-1.7718,4.1135,0;1.8525,.6702,0;.34,3.8285,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0376,.0273,0;1.3597,1.4149,0;.3221,2.3928,0;2.3731,3.8073,0;2.5429,2.8218,0;2.9507,3.3995,0;2.6354,5.9135,0;2.9811,6.8518,0;3.2774,6.2098,0;1.1044,7.5433,0;.7587,6.6049,0;.4624,7.247,0;2.9238,.3504,0;2.7511,1.3354,0;3.3299,.9292,0;1.6476,4.6788,0;.7093,5.0246,0;-1.5099,3.0266,0;-.7451,3.6709,0;1.9933,5.6172,0;1.055,5.9629,0;2.0427,7.1976,0;-2.264,4.0257,0;

Duplicates ChEBI48410

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48410.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48410.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48410.sdf

Formula	C₁₆H₂₈O₃
MW	268.4
InChIKey	ULMJZNJSRRRTLJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	47
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.88
logP	2.9715
PSA	46.53
MR	78.8848
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.93041
PM7_Total_Energy_ev	-3229.48925
PM7_Electronic_Energy_ev	-25009.31002
PM7_Dipole_Debye	3.34172
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.338
PM7_LUMO_Energy_ev	0.706
PM7_COSMO_Area_square_ang	310.07
PM7_COSMO_Volue_cubic_ang	377.64
PM7_Electron_Affinity_ev	-0.706
PM7_Ionization_Energy_ev	9.338
PM7_Energy_Gap_ev	10.044
PM7_Global_Hardness_ev	5.022
PM7_Global_Softness_ev	0.19912385503783353
PM7_Chemical_Potential_ev	-4.316
PM7_Electronigativity_ev	4.316
PM7_Back_Donation_Energy_ev	-1.2555
PM7_Electrophilicity_ev	1.8546252489048187
OPENEYE_Name	(2~{S},3~{S},4~{S})-3-[(~{E})-1,5-dimethylhex-1-enyl]-4-(hydroxymethyl)-2-methoxy-cyclohexanone
SMILES	C1(=O)CCC(C(C1OC)C(=CCCC(C)C)C)CO
Canonical_SMILES	CO[C@@H]1C(=O)CC[C@@H]([C@H]1/C(=C/CCC(C)C)/C)CO
InChI	1/C16H28O3/c1-11(2)6-5-7-12(3)15-13(10-17)8-9-14(18)16(15)19-4/h7,11,13,15-17H,5-6,8-10H2,1-4H3
InChI_3D	1S/C16H28O3/c1-11(2)6-5-7-12(3)15-13(10-17)8-9-14(18)16(15)19-4/h7,11,13,15-17H,5-6,8-10H2,1-4H3/b12-7+/t13-,15-,16-/m1/s1
AuxInfo	1/0/N:10,11,9,12,13,15,2,5,4,14,16,3,8,1,7,6,18,17,19/E:(1,2)/rA:47cCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;s1;s4;s1;s3s6;s5s7;s3;;;;s2;s8;s13;s10s11s15;d1;s14;s6s12;s2;s4;s4;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;/rC:;.8327,3.9134,0;1.4725,3.1448,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;2.458,3.3146,0;2.8082,6.3827,0;.9315,7.0741,0;2.8375,.8429,0;1.1784,4.8517,0;-1.1275,3.3488,0;1.5242,5.79,0;1.8699,6.7284,0;0,-1,0;-1.7718,4.1135,0;1.8525,.6702,0;.34,3.8285,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0376,.0273,0;1.3597,1.4149,0;.3221,2.3928,0;2.3731,3.8073,0;2.5429,2.8218,0;2.9507,3.3995,0;2.6354,5.9135,0;2.9811,6.8518,0;3.2774,6.2098,0;1.1044,7.5433,0;.7587,6.6049,0;.4624,7.247,0;2.9238,.3504,0;2.7511,1.3354,0;3.3299,.9292,0;1.6476,4.6788,0;.7093,5.0246,0;-1.5099,3.0266,0;-.7451,3.6709,0;1.9933,5.6172,0;1.055,5.9629,0;2.0427,7.1976,0;-2.264,4.0257,0;
Duplicates	ChEBI48410
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48410.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48410.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48410.sdf