CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48686_s0 (14083)

Formula C₁₆H₂₄O

MW 232.36

InChIKey JASOUWGPTSAWIG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.44

logP 4.2943

PSA 17.07

MR 73.79

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.62242

PM7_Total_Energy_ev -2584.99539

PM7_Electronic_Energy_ev -19074.4719

PM7_Dipole_Debye 2.50708

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.238

PM7_LUMO_Energy_ev 0.803

PM7_COSMO_Area_square_ang 280.03

PM7_COSMO_Volue_cubic_ang 327.44

PM7_Electron_Affinity_ev -0.803

PM7_Ionization_Energy_ev 9.238

PM7_Energy_Gap_ev 10.041

PM7_Global_Hardness_ev 5.0205

PM7_Global_Softness_ev 0.19918334827208445

PM7_Chemical_Potential_ev -4.2175

PM7_Electronigativity_ev 4.2175

PM7_Back_Donation_Energy_ev -1.255125

PM7_Electrophilicity_ev 1.7714676078079872

OPENEYE_Name 1-[(1~{S})-4-[(1~{S})-2,2,3-trimethylcyclopent-3-en-1-yl]cyclohex-3-en-1-yl]ethanone

SMILES C1=C(CCC(C1)C(=O)C)C2CC=C(C2(C)C)C

Canonical_SMILES CC(=O)[C@H]1CCC(=CC1)[C@@H]1CC=C(C1(C)C)C

InChI 1/C16H24O/c1-11-5-10-15(16(11,3)4)14-8-6-13(7-9-14)12(2)17/h5,8,13,15H,6-7,9-10H2,1-4H3

InChI_3D 1S/C16H24O/c1-11-5-10-15(16(11,3)4)14-8-6-13(7-9-14)12(2)17/h5,8,13,15H,6-7,9-10H2,1-4H3/t13-,15+/m1/s1

AuxInfo 1/0/N:13,14,15,16,2,6,9,1,8,7,4,5,11,3,10,12,17/E:(3,4)/rA:41cCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;s3;s8;s3s7;s5s6s9;s4s10;s4;s5;s12;s12;d5;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:-.8675,.4975,0;-1.4036,-1.8126,0;;-.6588,-2.482,0;-1.1275,3.3488,0;-.8675,1.5027,0;-.9991,-.8963,0;.8675,.4975,0;.8675,1.5027,0;0,-1,0;0,2.0104,0;.2055,-1.9789,0;-.7611,-3.4768,0;-.7873,4.2891,0;1.8701,-1.439,0;.9197,-3.5765,0;-2.112,3.1732,0;-1.3001,.2469,0;-1.8924,-1.9176,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-.8961,-.407,0;-1.475,-.743,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;.4973,-.9484,0;.3221,2.3928,0;-.2637,-3.5279,0;-1.2585,-3.4256,0;-.8123,-3.9741,0;-.3172,4.119,0;-1.2575,4.4592,0;-.6173,4.7593,0;2.0244,-1.9146,0;1.7158,-.9634,0;2.3457,-1.2847,0;1.3762,-3.3725,0;1.1238,-4.033,0;.4633,-3.7806,0;

Duplicates ChEBI48686_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48686_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48686_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48686_s0.sdf

Formula	C₁₆H₂₄O
MW	232.36
InChIKey	JASOUWGPTSAWIG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.44
logP	4.2943
PSA	17.07
MR	73.79
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.62242
PM7_Total_Energy_ev	-2584.99539
PM7_Electronic_Energy_ev	-19074.4719
PM7_Dipole_Debye	2.50708
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.238
PM7_LUMO_Energy_ev	0.803
PM7_COSMO_Area_square_ang	280.03
PM7_COSMO_Volue_cubic_ang	327.44
PM7_Electron_Affinity_ev	-0.803
PM7_Ionization_Energy_ev	9.238
PM7_Energy_Gap_ev	10.041
PM7_Global_Hardness_ev	5.0205
PM7_Global_Softness_ev	0.19918334827208445
PM7_Chemical_Potential_ev	-4.2175
PM7_Electronigativity_ev	4.2175
PM7_Back_Donation_Energy_ev	-1.255125
PM7_Electrophilicity_ev	1.7714676078079872
OPENEYE_Name	1-[(1~{S})-4-[(1~{S})-2,2,3-trimethylcyclopent-3-en-1-yl]cyclohex-3-en-1-yl]ethanone
SMILES	C1=C(CCC(C1)C(=O)C)C2CC=C(C2(C)C)C
Canonical_SMILES	CC(=O)[C@H]1CCC(=CC1)[C@@H]1CC=C(C1(C)C)C
InChI	1/C16H24O/c1-11-5-10-15(16(11,3)4)14-8-6-13(7-9-14)12(2)17/h5,8,13,15H,6-7,9-10H2,1-4H3
InChI_3D	1S/C16H24O/c1-11-5-10-15(16(11,3)4)14-8-6-13(7-9-14)12(2)17/h5,8,13,15H,6-7,9-10H2,1-4H3/t13-,15+/m1/s1
AuxInfo	1/0/N:13,14,15,16,2,6,9,1,8,7,4,5,11,3,10,12,17/E:(3,4)/rA:41cCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;s3;s8;s3s7;s5s6s9;s4s10;s4;s5;s12;s12;d5;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:-.8675,.4975,0;-1.4036,-1.8126,0;;-.6588,-2.482,0;-1.1275,3.3488,0;-.8675,1.5027,0;-.9991,-.8963,0;.8675,.4975,0;.8675,1.5027,0;0,-1,0;0,2.0104,0;.2055,-1.9789,0;-.7611,-3.4768,0;-.7873,4.2891,0;1.8701,-1.439,0;.9197,-3.5765,0;-2.112,3.1732,0;-1.3001,.2469,0;-1.8924,-1.9176,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-.8961,-.407,0;-1.475,-.743,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;.4973,-.9484,0;.3221,2.3928,0;-.2637,-3.5279,0;-1.2585,-3.4256,0;-.8123,-3.9741,0;-.3172,4.119,0;-1.2575,4.4592,0;-.6173,4.7593,0;2.0244,-1.9146,0;1.7158,-.9634,0;2.3457,-1.2847,0;1.3762,-3.3725,0;1.1238,-4.033,0;.4633,-3.7806,0;
Duplicates	ChEBI48686_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48686_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48686_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48686_s0.sdf