CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102737 (2859)

Formula C₁₉H₂₀O₄

MW 312.36

InChIKey SYCFWBKUSDENAI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.73

logP 3.8532

PSA 60.44

MR 86.677

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.86286

PM7_Total_Energy_ev -3784.8163

PM7_Electronic_Energy_ev -28889.59559

PM7_Dipole_Debye 1.15237

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.354

PM7_LUMO_Energy_ev -1.792

PM7_COSMO_Area_square_ang 327.32

PM7_COSMO_Volue_cubic_ang 380.22

PM7_Electron_Affinity_ev 1.792

PM7_Ionization_Energy_ev 10.354

PM7_Energy_Gap_ev 8.562

PM7_Global_Hardness_ev 4.281

PM7_Global_Softness_ev 0.233590282644242

PM7_Chemical_Potential_ev -6.073

PM7_Electronigativity_ev 6.073

PM7_Back_Donation_Energy_ev -1.07025

PM7_Electrophilicity_ev 4.307560032702639

OPENEYE_Name [3-(cyclohexylmethyl)-1,4-dioxo-2-naphthyl] acetate

SMILES c1ccc2c(c1)C(=O)C(=C(C2=O)OC(=O)C)CC3CCCCC3

Canonical_SMILES CC(=O)OC1=C(CC2CCCCC2)C(=O)c2c(C1=O)cccc2

InChI 1/C19H20O4/c1-12(20)23-19-16(11-13-7-3-2-4-8-13)17(21)14-9-5-6-10-15(14)18(19)22/h5-6,9-10,13H,2-4,7-8,11H2,1H3

InChI_3D 1S/C19H20O4/c1-12(20)23-19-16(11-13-7-3-2-4-8-13)17(21)14-9-5-6-10-15(14)18(19)22/h5-6,9-10,13H,2-4,7-8,11H2,1H3

AuxInfo 1/0/N:18,12,13,14,1,2,15,16,3,4,19,11,17,5,6,9,7,8,10,22,20,21,23/E:(3,4)(7,8)/rA:43nCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s7;s8d9;;;s12;s12;s13;s14;s15s16;s11;s9s17;d7;d8;d11;s10s11;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;4.3391,2.5081,0;6.5399,-3.2637,0;5.5549,-3.0908,0;7.1865,-2.5008,0;5.2131,-2.1455,0;6.8447,-1.5555,0;5.8562,-1.3731,0;5.205,3.0084,0;4.3408,-.4979,0;2.6037,-1.4989,0;2.5985,2.5124,0;3.473,3.0079,0;4.3394,1.5081,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;6.9721,-3.515,0;6.3683,-3.7333,0;5.5548,-3.5908,0;5.0624,-3.1771,0;7.6203,-2.2521,0;7.5063,-2.8851,0;4.78,-2.3955,0;4.891,-1.7631,0;6.8477,-1.0555,0;7.3374,-1.4707,0;6.0291,-.9039,0;5.4551,2.5754,0;4.9549,3.4413,0;5.638,3.2585,0;4.5908,-.0649,0;4.0907,-.9309,0;

Duplicates CHEMBL102737

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102737.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102737.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102737.sdf

Formula	C₁₉H₂₀O₄
MW	312.36
InChIKey	SYCFWBKUSDENAI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.73
logP	3.8532
PSA	60.44
MR	86.677
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.86286
PM7_Total_Energy_ev	-3784.8163
PM7_Electronic_Energy_ev	-28889.59559
PM7_Dipole_Debye	1.15237
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.354
PM7_LUMO_Energy_ev	-1.792
PM7_COSMO_Area_square_ang	327.32
PM7_COSMO_Volue_cubic_ang	380.22
PM7_Electron_Affinity_ev	1.792
PM7_Ionization_Energy_ev	10.354
PM7_Energy_Gap_ev	8.562
PM7_Global_Hardness_ev	4.281
PM7_Global_Softness_ev	0.233590282644242
PM7_Chemical_Potential_ev	-6.073
PM7_Electronigativity_ev	6.073
PM7_Back_Donation_Energy_ev	-1.07025
PM7_Electrophilicity_ev	4.307560032702639
OPENEYE_Name	[3-(cyclohexylmethyl)-1,4-dioxo-2-naphthyl] acetate
SMILES	c1ccc2c(c1)C(=O)C(=C(C2=O)OC(=O)C)CC3CCCCC3
Canonical_SMILES	CC(=O)OC1=C(CC2CCCCC2)C(=O)c2c(C1=O)cccc2
InChI	1/C19H20O4/c1-12(20)23-19-16(11-13-7-3-2-4-8-13)17(21)14-9-5-6-10-15(14)18(19)22/h5-6,9-10,13H,2-4,7-8,11H2,1H3
InChI_3D	1S/C19H20O4/c1-12(20)23-19-16(11-13-7-3-2-4-8-13)17(21)14-9-5-6-10-15(14)18(19)22/h5-6,9-10,13H,2-4,7-8,11H2,1H3
AuxInfo	1/0/N:18,12,13,14,1,2,15,16,3,4,19,11,17,5,6,9,7,8,10,22,20,21,23/E:(3,4)(7,8)/rA:43nCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s7;s8d9;;;s12;s12;s13;s14;s15s16;s11;s9s17;d7;d8;d11;s10s11;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;4.3391,2.5081,0;6.5399,-3.2637,0;5.5549,-3.0908,0;7.1865,-2.5008,0;5.2131,-2.1455,0;6.8447,-1.5555,0;5.8562,-1.3731,0;5.205,3.0084,0;4.3408,-.4979,0;2.6037,-1.4989,0;2.5985,2.5124,0;3.473,3.0079,0;4.3394,1.5081,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;6.9721,-3.515,0;6.3683,-3.7333,0;5.5548,-3.5908,0;5.0624,-3.1771,0;7.6203,-2.2521,0;7.5063,-2.8851,0;4.78,-2.3955,0;4.891,-1.7631,0;6.8477,-1.0555,0;7.3374,-1.4707,0;6.0291,-.9039,0;5.4551,2.5754,0;4.9549,3.4413,0;5.638,3.2585,0;4.5908,-.0649,0;4.0907,-.9309,0;
Duplicates	CHEMBL102737
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102737.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102737.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102737.sdf