CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108435 (9024)

Formula C₁₇H₂₄O₂

MW 260.38

InChIKey WEAORZFJJTWDJL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.55

logP 4.331

PSA 26.3

MR 79.506

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.00603

PM7_Total_Energy_ev -3002.38403

PM7_Electronic_Energy_ev -21478.32525

PM7_Dipole_Debye 3.57568

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.116

PM7_LUMO_Energy_ev -0.704

PM7_COSMO_Area_square_ang 320.63

PM7_COSMO_Volue_cubic_ang 350.87

PM7_Electron_Affinity_ev 0.704

PM7_Ionization_Energy_ev 9.116

PM7_Energy_Gap_ev 8.412

PM7_Global_Hardness_ev 4.206

PM7_Global_Softness_ev 0.23775558725630053

PM7_Chemical_Potential_ev -4.91

PM7_Electronigativity_ev 4.91

PM7_Back_Donation_Energy_ev -1.0515

PM7_Electrophilicity_ev 2.8659177365668094

OPENEYE_Name 5-[(1~{E},3~{Z})-4-cyclohexyl-1-methyl-buta-1,3-dienyl]-2,2-dimethyl-furan-3-one

SMILES C1=C(OC(C1=O)(C)C)C(=CC=CC2CCCCC2)C

Canonical_SMILES C/C(=CC=C/C1CCCCC1)/C1=CC(=O)C(O1)(C)C

InChI 1/C17H24O2/c1-13(15-12-16(18)17(2,3)19-15)8-7-11-14-9-5-4-6-10-14/h7-8,11-12,14H,4-6,9-10H2,1-3H3

InChI_3D 1S/C17H24O2/c1-13(15-12-16(18)17(2,3)19-15)8-7-11-14-9-5-4-6-10-14/h7-8,11-12,14H,4-6,9-10H2,1-3H3/b11-7-,13-8+

AuxInfo 1/0/N:15,16,17,8,9,10,4,5,11,12,6,1,7,13,2,3,14,18,19/E:(2,3)(5,6)(9,10)/rA:43nCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;w4;s2w5;;s8;s8;s9;s10;s6s11s12;s3;s7;s14;s14;d3;s2s14;s1;s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;-.3065,.9518,0;1.0015,0,0;-1.7922,-.3871,0;-2.0006,.591,0;-2.5351,-1.0565,0;-1.2577,1.2604,0;-3.1171,-4.5417,0;-3.6482,-3.6944,0;-2.1176,-4.5113,0;-3.1749,-2.8076,0;-1.6443,-3.6245,0;-2.1706,-2.7681,0;1.3133,.9518,0;-1.466,2.2385,0;2.1899,2.4664,0;2.2261,.5435,0;1.5883,-.8097,0;.5008,1.5426,0;-.2944,-.4041,0;-1.3166,-.5414,0;-2.4761,.7453,0;-3.0107,-.9022,0;-3.0144,-5.0311,0;-3.5808,-4.7288,0;-4.0197,-4.0291,0;-4.042,-3.3863,0;-1.6424,-4.667,0;-2.1889,-5.0062,0;-3.6505,-2.6532,0;-3.1065,-2.3123,0;-1.2709,-3.292,0;-1.2514,-3.9337,0;-1.7063,-2.5824,0;-.977,2.3426,0;-1.955,2.1343,0;-1.5702,2.7275,0;1.7572,2.7169,0;2.6227,2.216,0;2.4404,2.8992,0;2.022,.0871,0;2.4303,.9999,0;2.6826,.3393,0;

Duplicates CHEMBL108435

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108435.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108435.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108435.sdf

Formula	C₁₇H₂₄O₂
MW	260.38
InChIKey	WEAORZFJJTWDJL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.55
logP	4.331
PSA	26.3
MR	79.506
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.00603
PM7_Total_Energy_ev	-3002.38403
PM7_Electronic_Energy_ev	-21478.32525
PM7_Dipole_Debye	3.57568
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.116
PM7_LUMO_Energy_ev	-0.704
PM7_COSMO_Area_square_ang	320.63
PM7_COSMO_Volue_cubic_ang	350.87
PM7_Electron_Affinity_ev	0.704
PM7_Ionization_Energy_ev	9.116
PM7_Energy_Gap_ev	8.412
PM7_Global_Hardness_ev	4.206
PM7_Global_Softness_ev	0.23775558725630053
PM7_Chemical_Potential_ev	-4.91
PM7_Electronigativity_ev	4.91
PM7_Back_Donation_Energy_ev	-1.0515
PM7_Electrophilicity_ev	2.8659177365668094
OPENEYE_Name	5-[(1~{E},3~{Z})-4-cyclohexyl-1-methyl-buta-1,3-dienyl]-2,2-dimethyl-furan-3-one
SMILES	C1=C(OC(C1=O)(C)C)C(=CC=CC2CCCCC2)C
Canonical_SMILES	C/C(=CC=C/C1CCCCC1)/C1=CC(=O)C(O1)(C)C
InChI	1/C17H24O2/c1-13(15-12-16(18)17(2,3)19-15)8-7-11-14-9-5-4-6-10-14/h7-8,11-12,14H,4-6,9-10H2,1-3H3
InChI_3D	1S/C17H24O2/c1-13(15-12-16(18)17(2,3)19-15)8-7-11-14-9-5-4-6-10-14/h7-8,11-12,14H,4-6,9-10H2,1-3H3/b11-7-,13-8+
AuxInfo	1/0/N:15,16,17,8,9,10,4,5,11,12,6,1,7,13,2,3,14,18,19/E:(2,3)(5,6)(9,10)/rA:43nCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;w4;s2w5;;s8;s8;s9;s10;s6s11s12;s3;s7;s14;s14;d3;s2s14;s1;s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;-.3065,.9518,0;1.0015,0,0;-1.7922,-.3871,0;-2.0006,.591,0;-2.5351,-1.0565,0;-1.2577,1.2604,0;-3.1171,-4.5417,0;-3.6482,-3.6944,0;-2.1176,-4.5113,0;-3.1749,-2.8076,0;-1.6443,-3.6245,0;-2.1706,-2.7681,0;1.3133,.9518,0;-1.466,2.2385,0;2.1899,2.4664,0;2.2261,.5435,0;1.5883,-.8097,0;.5008,1.5426,0;-.2944,-.4041,0;-1.3166,-.5414,0;-2.4761,.7453,0;-3.0107,-.9022,0;-3.0144,-5.0311,0;-3.5808,-4.7288,0;-4.0197,-4.0291,0;-4.042,-3.3863,0;-1.6424,-4.667,0;-2.1889,-5.0062,0;-3.6505,-2.6532,0;-3.1065,-2.3123,0;-1.2709,-3.292,0;-1.2514,-3.9337,0;-1.7063,-2.5824,0;-.977,2.3426,0;-1.955,2.1343,0;-1.5702,2.7275,0;1.7572,2.7169,0;2.6227,2.216,0;2.4404,2.8992,0;2.022,.0871,0;2.4303,.9999,0;2.6826,.3393,0;
Duplicates	CHEMBL108435
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108435.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108435.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108435.sdf