CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104529_s0 (4710)

Formula C₁₆H₂₀O

MW 228.33

InChIKey MTDXRQOJEWPJOL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

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 3.52

logP 3.9347

PSA 17.07

MR 72.283

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.96739

PM7_Total_Energy_ev -2530.77246

PM7_Electronic_Energy_ev -16881.96901

PM7_Dipole_Debye 3.22105

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.568

PM7_LUMO_Energy_ev 0.16

PM7_COSMO_Area_square_ang 286.7

PM7_COSMO_Volue_cubic_ang 312.39

PM7_Electron_Affinity_ev -0.16

PM7_Ionization_Energy_ev 9.568

PM7_Energy_Gap_ev 9.728

PM7_Global_Hardness_ev 4.864

PM7_Global_Softness_ev 0.20559210526315788

PM7_Chemical_Potential_ev -4.704

PM7_Electronigativity_ev 4.704

PM7_Back_Donation_Energy_ev -1.216

PM7_Electrophilicity_ev 2.2746315789473686

OPENEYE_Name 1-[(4~{S})-4-(2-phenylethyl)cyclohexen-1-yl]ethanone

SMILES c1ccc(cc1)CCC2CC=C(CC2)C(=O)C

Canonical_SMILES CC(=O)C1=CC[C@H](CC1)CCc1ccccc1

InChI 1/C16H20O/c1-13(17)16-11-9-15(10-12-16)8-7-14-5-3-2-4-6-14/h2-6,11,15H,7-10,12H2,1H3

InChI_3D 1S/C16H20O/c1-13(17)16-11-9-15(10-12-16)8-7-14-5-3-2-4-6-14/h2-6,11,15H,7-10,12H2,1H3/t15-/m1/s1

AuxInfo 1/0/N:14,1,2,3,4,5,15,16,10,12,7,11,9,6,13,8,17/E:(3,4)(5,6)/rA:37cCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s8;s7;s8;s11;s10s12;s9;s6;s13s15;d9;s1;s2;s3;s4;s5;s7;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s16;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.6382,6.3585,0;1.2953,7.2979,0;1.9396,8.0627,0;.9906,5.5898,0;.3113,7.4764,0;-.3363,6.7076,0;0,5.7604,0;2.924,7.8871,0;0,3.0104,0;0,4.0104,0;1.5994,9.0031,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1306,6.2714,0;1.4236,5.3398,0;.8205,5.1196,0;-.121,7.7276,0;.4841,7.9455,0;-.7708,6.4602,0;-.6562,7.0919,0;-.4927,5.6755,0;2.8363,7.3949,0;3.0118,8.3793,0;3.4163,7.7993,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;

Duplicates CHEMBL104529_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104529_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104529_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104529_s0.sdf

Formula	C₁₆H₂₀O
MW	228.33
InChIKey	MTDXRQOJEWPJOL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
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	3.52
logP	3.9347
PSA	17.07
MR	72.283
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.96739
PM7_Total_Energy_ev	-2530.77246
PM7_Electronic_Energy_ev	-16881.96901
PM7_Dipole_Debye	3.22105
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.568
PM7_LUMO_Energy_ev	0.16
PM7_COSMO_Area_square_ang	286.7
PM7_COSMO_Volue_cubic_ang	312.39
PM7_Electron_Affinity_ev	-0.16
PM7_Ionization_Energy_ev	9.568
PM7_Energy_Gap_ev	9.728
PM7_Global_Hardness_ev	4.864
PM7_Global_Softness_ev	0.20559210526315788
PM7_Chemical_Potential_ev	-4.704
PM7_Electronigativity_ev	4.704
PM7_Back_Donation_Energy_ev	-1.216
PM7_Electrophilicity_ev	2.2746315789473686
OPENEYE_Name	1-[(4~{S})-4-(2-phenylethyl)cyclohexen-1-yl]ethanone
SMILES	c1ccc(cc1)CCC2CC=C(CC2)C(=O)C
Canonical_SMILES	CC(=O)C1=CC[C@H](CC1)CCc1ccccc1
InChI	1/C16H20O/c1-13(17)16-11-9-15(10-12-16)8-7-14-5-3-2-4-6-14/h2-6,11,15H,7-10,12H2,1H3
InChI_3D	1S/C16H20O/c1-13(17)16-11-9-15(10-12-16)8-7-14-5-3-2-4-6-14/h2-6,11,15H,7-10,12H2,1H3/t15-/m1/s1
AuxInfo	1/0/N:14,1,2,3,4,5,15,16,10,12,7,11,9,6,13,8,17/E:(3,4)(5,6)/rA:37cCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s8;s7;s8;s11;s10s12;s9;s6;s13s15;d9;s1;s2;s3;s4;s5;s7;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s16;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.6382,6.3585,0;1.2953,7.2979,0;1.9396,8.0627,0;.9906,5.5898,0;.3113,7.4764,0;-.3363,6.7076,0;0,5.7604,0;2.924,7.8871,0;0,3.0104,0;0,4.0104,0;1.5994,9.0031,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1306,6.2714,0;1.4236,5.3398,0;.8205,5.1196,0;-.121,7.7276,0;.4841,7.9455,0;-.7708,6.4602,0;-.6562,7.0919,0;-.4927,5.6755,0;2.8363,7.3949,0;3.0118,8.3793,0;3.4163,7.7993,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;
Duplicates	CHEMBL104529_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104529_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104529_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104529_s0.sdf