CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110300 (11130)

Formula C₁₇H₁₈O₂

MW 254.33

InChIKey NMJIFTNSMYYVMJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 38

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 4.23

logP 3.9079

PSA 26.3

MR 78.057

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.49815

PM7_Total_Energy_ev -2920.46878

PM7_Electronic_Energy_ev -19228.38893

PM7_Dipole_Debye 3.55997

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.026

PM7_LUMO_Energy_ev -0.989

PM7_COSMO_Area_square_ang 309.18

PM7_COSMO_Volue_cubic_ang 332.08

PM7_Electron_Affinity_ev 0.989

PM7_Ionization_Energy_ev 9.026

PM7_Energy_Gap_ev 8.037

PM7_Global_Hardness_ev 4.0185

PM7_Global_Softness_ev 0.24884907303720294

PM7_Chemical_Potential_ev -5.0075

PM7_Electronigativity_ev 5.0075

PM7_Back_Donation_Energy_ev -1.004625

PM7_Electrophilicity_ev 3.119952252084111

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

SMILES c1ccc(cc1)C=CC=C(C2=CC(=O)C(O2)(C)C)C

Canonical_SMILES C/C(=CC=Cc1ccccc1)/C1=CC(=O)C(O1)(C)C

InChI 1/C17H18O2/c1-13(15-12-16(18)17(2,3)19-15)8-7-11-14-9-5-4-6-10-14/h4-12H,1-3H3

InChI_3D 1S/C17H18O2/c1-13(15-12-16(18)17(2,3)19-15)8-7-11-14-9-5-4-6-10-14/h4-12H,1-3H3/b11-7+,13-8+

AuxInfo 1/0/N:15,16,17,1,2,3,11,12,4,5,10,7,13,6,8,9,14,18,19/E:(2,3)(5,6)(9,10)/rA:37nCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;s6;w10;s11;s8w12;s9;s13;s14;s14;d9;s8s14;s1;s2;s3;s4;s5;s7;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:-1.908,-4.0009,0;-1.1632,-3.3336,0;-2.8601,-3.695,0;-1.3726,-2.3504,0;-3.0695,-2.7118,0;-2.3268,-2.0346,0;;-.3065,.9518,0;1.0015,0,0;-2.5351,-1.0565,0;-1.7922,-.3871,0;-2.0006,.591,0;-1.2577,1.2604,0;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;-1.8038,-4.4899,0;-.6878,-3.4886,0;-3.2311,-4.0303,0;-1.0001,-2.0168,0;-3.5455,-2.5589,0;-.2944,-.4041,0;-3.0107,-.9022,0;-1.3166,-.5414,0;-2.4761,.7453,0;-.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 CHEMBL110300

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110300.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110300.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110300.sdf

Formula	C₁₇H₁₈O₂
MW	254.33
InChIKey	NMJIFTNSMYYVMJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	38
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	4.23
logP	3.9079
PSA	26.3
MR	78.057
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.49815
PM7_Total_Energy_ev	-2920.46878
PM7_Electronic_Energy_ev	-19228.38893
PM7_Dipole_Debye	3.55997
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.026
PM7_LUMO_Energy_ev	-0.989
PM7_COSMO_Area_square_ang	309.18
PM7_COSMO_Volue_cubic_ang	332.08
PM7_Electron_Affinity_ev	0.989
PM7_Ionization_Energy_ev	9.026
PM7_Energy_Gap_ev	8.037
PM7_Global_Hardness_ev	4.0185
PM7_Global_Softness_ev	0.24884907303720294
PM7_Chemical_Potential_ev	-5.0075
PM7_Electronigativity_ev	5.0075
PM7_Back_Donation_Energy_ev	-1.004625
PM7_Electrophilicity_ev	3.119952252084111
OPENEYE_Name	2,2-dimethyl-5-[(1~{E},3~{E})-1-methyl-4-phenyl-buta-1,3-dienyl]furan-3-one
SMILES	c1ccc(cc1)C=CC=C(C2=CC(=O)C(O2)(C)C)C
Canonical_SMILES	C/C(=CC=Cc1ccccc1)/C1=CC(=O)C(O1)(C)C
InChI	1/C17H18O2/c1-13(15-12-16(18)17(2,3)19-15)8-7-11-14-9-5-4-6-10-14/h4-12H,1-3H3
InChI_3D	1S/C17H18O2/c1-13(15-12-16(18)17(2,3)19-15)8-7-11-14-9-5-4-6-10-14/h4-12H,1-3H3/b11-7+,13-8+
AuxInfo	1/0/N:15,16,17,1,2,3,11,12,4,5,10,7,13,6,8,9,14,18,19/E:(2,3)(5,6)(9,10)/rA:37nCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;s6;w10;s11;s8w12;s9;s13;s14;s14;d9;s8s14;s1;s2;s3;s4;s5;s7;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:-1.908,-4.0009,0;-1.1632,-3.3336,0;-2.8601,-3.695,0;-1.3726,-2.3504,0;-3.0695,-2.7118,0;-2.3268,-2.0346,0;;-.3065,.9518,0;1.0015,0,0;-2.5351,-1.0565,0;-1.7922,-.3871,0;-2.0006,.591,0;-1.2577,1.2604,0;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;-1.8038,-4.4899,0;-.6878,-3.4886,0;-3.2311,-4.0303,0;-1.0001,-2.0168,0;-3.5455,-2.5589,0;-.2944,-.4041,0;-3.0107,-.9022,0;-1.3166,-.5414,0;-2.4761,.7453,0;-.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	CHEMBL110300
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110300.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110300.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110300.sdf