CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48687_s0 (14084)

Formula C₁₆H₂₄O

MW 232.36

InChIKey HACJETWNWTXEIC-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 -51.68987

PM7_Total_Energy_ev -2584.92131

PM7_Electronic_Energy_ev -19636.33287

PM7_Dipole_Debye 2.74393

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.035

PM7_LUMO_Energy_ev 0.922

PM7_COSMO_Area_square_ang 270.58

PM7_COSMO_Volue_cubic_ang 325.04

PM7_Electron_Affinity_ev -0.922

PM7_Ionization_Energy_ev 9.035

PM7_Energy_Gap_ev 9.957

PM7_Global_Hardness_ev 4.9785

PM7_Global_Softness_ev 0.2008637139700713

PM7_Chemical_Potential_ev -4.0565

PM7_Electronigativity_ev 4.0565

PM7_Back_Donation_Energy_ev -1.244625

PM7_Electrophilicity_ev 1.6526255147132671

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

SMILES C1=C(CC(CC1)C(=O)C)C2CC=C(C2(C)C)C

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

InChI 1/C16H24O/c1-11-8-9-15(16(11,3)4)14-7-5-6-13(10-14)12(2)17/h7-8,13,15H,5-6,9-10H2,1-4H3

InChI_3D 1S/C16H24O/c1-11-8-9-15(16(11,3)4)14-7-5-6-13(10-14)12(2)17/h7-8,13,15H,5-6,9-10H2,1-4H3/t13-,15+/m1/s1

AuxInfo 1/0/N:13,14,15,16,6,9,1,2,7,8,4,5,11,3,10,12,17/E:(3,4)/rA:41cCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;s3;s6;s3s7;s5s8s9;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:;-3.7885,.4275,0;-.8675,.4975,0;-3.9944,-.5525,0;-1.1275,3.3488,0;.8675,.4975,0;-2.7928,.5368,0;-.8675,1.5027,0;.8675,1.5027,0;-2.3818,-.3797,0;0,2.0104,0;-3.1258,-1.0482,0;-5.5904,-1.2702,0;-.7873,4.2891,0;-1.8242,-2.2179,0;-3.7112,-1.859,0;-2.112,3.1732,0;0,-.5,0;-4.1243,.7979,0;1.36,.5838,0;1.0376,.0273,0;-2.3178,.6929,0;-2.8987,1.0255,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.0878,-.7842,0;.3221,2.3928,0;-5.3854,-1.7262,0;-5.7955,-.8142,0;-6.0465,-1.4752,0;-.3172,4.119,0;-1.2575,4.4592,0;-.6173,4.7593,0;-1.49,-1.846,0;-2.1584,-2.5898,0;-1.4523,-2.5522,0;-4.1166,-1.5663,0;-3.3058,-2.1516,0;-4.0039,-2.2643,0;

Duplicates ChEBI48687_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48687_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48687_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48687_s0.sdf

Formula	C₁₆H₂₄O
MW	232.36
InChIKey	HACJETWNWTXEIC-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	-51.68987
PM7_Total_Energy_ev	-2584.92131
PM7_Electronic_Energy_ev	-19636.33287
PM7_Dipole_Debye	2.74393
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.035
PM7_LUMO_Energy_ev	0.922
PM7_COSMO_Area_square_ang	270.58
PM7_COSMO_Volue_cubic_ang	325.04
PM7_Electron_Affinity_ev	-0.922
PM7_Ionization_Energy_ev	9.035
PM7_Energy_Gap_ev	9.957
PM7_Global_Hardness_ev	4.9785
PM7_Global_Softness_ev	0.2008637139700713
PM7_Chemical_Potential_ev	-4.0565
PM7_Electronigativity_ev	4.0565
PM7_Back_Donation_Energy_ev	-1.244625
PM7_Electrophilicity_ev	1.6526255147132671
OPENEYE_Name	1-[(1~{R})-3-[(1~{S})-2,2,3-trimethylcyclopent-3-en-1-yl]cyclohex-3-en-1-yl]ethanone
SMILES	C1=C(CC(CC1)C(=O)C)C2CC=C(C2(C)C)C
Canonical_SMILES	CC(=O)[C@@H]1CCC=C(C1)[C@@H]1CC=C(C1(C)C)C
InChI	1/C16H24O/c1-11-8-9-15(16(11,3)4)14-7-5-6-13(10-14)12(2)17/h7-8,13,15H,5-6,9-10H2,1-4H3
InChI_3D	1S/C16H24O/c1-11-8-9-15(16(11,3)4)14-7-5-6-13(10-14)12(2)17/h7-8,13,15H,5-6,9-10H2,1-4H3/t13-,15+/m1/s1
AuxInfo	1/0/N:13,14,15,16,6,9,1,2,7,8,4,5,11,3,10,12,17/E:(3,4)/rA:41cCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;s3;s6;s3s7;s5s8s9;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:;-3.7885,.4275,0;-.8675,.4975,0;-3.9944,-.5525,0;-1.1275,3.3488,0;.8675,.4975,0;-2.7928,.5368,0;-.8675,1.5027,0;.8675,1.5027,0;-2.3818,-.3797,0;0,2.0104,0;-3.1258,-1.0482,0;-5.5904,-1.2702,0;-.7873,4.2891,0;-1.8242,-2.2179,0;-3.7112,-1.859,0;-2.112,3.1732,0;0,-.5,0;-4.1243,.7979,0;1.36,.5838,0;1.0376,.0273,0;-2.3178,.6929,0;-2.8987,1.0255,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.0878,-.7842,0;.3221,2.3928,0;-5.3854,-1.7262,0;-5.7955,-.8142,0;-6.0465,-1.4752,0;-.3172,4.119,0;-1.2575,4.4592,0;-.6173,4.7593,0;-1.49,-1.846,0;-2.1584,-2.5898,0;-1.4523,-2.5522,0;-4.1166,-1.5663,0;-3.3058,-2.1516,0;-4.0039,-2.2643,0;
Duplicates	ChEBI48687_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48687_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48687_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48687_s0.sdf