CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48413 (13976)

Formula C₁₇H₂₈O₃

MW 280.41

InChIKey ZPVUPRFPDITERC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.33

logP 3.5682

PSA 43.37

MR 82.73

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.04659

PM7_Total_Energy_ev -3352.47131

PM7_Electronic_Energy_ev -26588.38092

PM7_Dipole_Debye 5.433

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.44

PM7_LUMO_Energy_ev 0.55

PM7_COSMO_Area_square_ang 317.34

PM7_COSMO_Volue_cubic_ang 393.93

PM7_Electron_Affinity_ev -0.55

PM7_Ionization_Energy_ev 9.44

PM7_Energy_Gap_ev 9.99

PM7_Global_Hardness_ev 4.995

PM7_Global_Softness_ev 0.2002002002002002

PM7_Chemical_Potential_ev -4.445

PM7_Electronigativity_ev 4.445

PM7_Back_Donation_Energy_ev -1.24875

PM7_Electrophilicity_ev 1.9777802802802802

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

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

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

InChI 1/C17H28O3/c1-11(2)7-6-8-12(3)16-14(13(4)18)9-10-15(19)17(16)20-5/h8,11,14,16-17H,6-7,9-10H2,1-5H3

InChI_3D 1S/C17H28O3/c1-11(2)7-6-8-12(3)16-14(13(4)18)9-10-15(19)17(16)20-5/h8,11,14,16-17H,6-7,9-10H2,1-5H3/b12-8+/t14-,16-,17-/m1/s1

AuxInfo 1/0/N:12,13,10,11,14,15,16,2,6,5,17,3,4,9,1,8,7,19,18,20/E:(1,2)/rA:48cCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;s1;s5;s1;s3s7;s4s6s8;s3;s4;;;;s2;s15;s12s13s16;d1;d4;s7s14;s2;s5;s5;s6;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;/rC:;.8327,3.9134,0;1.4725,3.1448,0;-1.1275,3.3488,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;2.458,3.3146,0;-2.112,3.1732,0;2.8082,6.3827,0;.9315,7.0741,0;2.8375,.8429,0;1.1784,4.8517,0;1.5242,5.79,0;1.8699,6.7284,0;0,-1,0;-.7873,4.2891,0;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;-2.1998,3.6654,0;-2.0242,2.6809,0;-2.6042,3.0854,0;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;1.9933,5.6172,0;1.055,5.9629,0;2.0427,7.1976,0;

Duplicates ChEBI48413

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48413.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48413.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48413.sdf

Formula	C₁₇H₂₈O₃
MW	280.41
InChIKey	ZPVUPRFPDITERC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.33
logP	3.5682
PSA	43.37
MR	82.73
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.04659
PM7_Total_Energy_ev	-3352.47131
PM7_Electronic_Energy_ev	-26588.38092
PM7_Dipole_Debye	5.433
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.44
PM7_LUMO_Energy_ev	0.55
PM7_COSMO_Area_square_ang	317.34
PM7_COSMO_Volue_cubic_ang	393.93
PM7_Electron_Affinity_ev	-0.55
PM7_Ionization_Energy_ev	9.44
PM7_Energy_Gap_ev	9.99
PM7_Global_Hardness_ev	4.995
PM7_Global_Softness_ev	0.2002002002002002
PM7_Chemical_Potential_ev	-4.445
PM7_Electronigativity_ev	4.445
PM7_Back_Donation_Energy_ev	-1.24875
PM7_Electrophilicity_ev	1.9777802802802802
OPENEYE_Name	(2~{S},3~{S},4~{S})-4-acetyl-3-[(~{E})-1,5-dimethylhex-1-enyl]-2-methoxy-cyclohexanone
SMILES	C1(=O)CCC(C(C1OC)C(=CCCC(C)C)C)C(=O)C
Canonical_SMILES	CO[C@@H]1C(=O)CC[C@@H]([C@H]1/C(=C/CCC(C)C)/C)C(=O)C
InChI	1/C17H28O3/c1-11(2)7-6-8-12(3)16-14(13(4)18)9-10-15(19)17(16)20-5/h8,11,14,16-17H,6-7,9-10H2,1-5H3
InChI_3D	1S/C17H28O3/c1-11(2)7-6-8-12(3)16-14(13(4)18)9-10-15(19)17(16)20-5/h8,11,14,16-17H,6-7,9-10H2,1-5H3/b12-8+/t14-,16-,17-/m1/s1
AuxInfo	1/0/N:12,13,10,11,14,15,16,2,6,5,17,3,4,9,1,8,7,19,18,20/E:(1,2)/rA:48cCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;s1;s5;s1;s3s7;s4s6s8;s3;s4;;;;s2;s15;s12s13s16;d1;d4;s7s14;s2;s5;s5;s6;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;/rC:;.8327,3.9134,0;1.4725,3.1448,0;-1.1275,3.3488,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;2.458,3.3146,0;-2.112,3.1732,0;2.8082,6.3827,0;.9315,7.0741,0;2.8375,.8429,0;1.1784,4.8517,0;1.5242,5.79,0;1.8699,6.7284,0;0,-1,0;-.7873,4.2891,0;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;-2.1998,3.6654,0;-2.0242,2.6809,0;-2.6042,3.0854,0;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;1.9933,5.6172,0;1.055,5.9629,0;2.0427,7.1976,0;
Duplicates	ChEBI48413
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48413.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48413.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48413.sdf