CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109925_s0 (10702)

Formula C₁₆H₁₄O₂

MW 238.29

InChIKey DVIONHZDAYXRBA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

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 3.44

logP 3.436

PSA 26.3

MR 70.246

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.53739

PM7_Total_Energy_ev -2744.57668

PM7_Electronic_Energy_ev -18362.45323

PM7_Dipole_Debye 4.29777

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.457

PM7_LUMO_Energy_ev -0.186

PM7_COSMO_Area_square_ang 263.91

PM7_COSMO_Volue_cubic_ang 291.31

PM7_Electron_Affinity_ev 0.186

PM7_Ionization_Energy_ev 9.457

PM7_Energy_Gap_ev 9.271

PM7_Global_Hardness_ev 4.6355

PM7_Global_Softness_ev 0.21572645885017797

PM7_Chemical_Potential_ev -4.8215

PM7_Electronigativity_ev 4.8215

PM7_Back_Donation_Energy_ev -1.158875

PM7_Electrophilicity_ev 2.50748163628519

OPENEYE_Name (4~{S})-7-methyl-4-phenyl-chroman-2-one

SMILES c1ccc(cc1)C2c3ccc(cc3OC(=O)C2)C

Canonical_SMILES O=C1Oc2cc(C)ccc2[C@@H](C1)c1ccccc1

InChI 1/C16H14O2/c1-11-7-8-13-14(12-5-3-2-4-6-12)10-16(17)18-15(13)9-11/h2-9,14H,10H2,1H3

InChI_3D 1S/C16H14O2/c1-11-7-8-13-14(12-5-3-2-4-6-12)10-16(17)18-15(13)9-11/h2-9,14H,10H2,1H3/t14-/m0/s1

AuxInfo 1/0/N:16,1,2,3,4,5,7,6,8,14,11,9,10,15,12,13,17,18/E:(3,4)(5,6)/rA:32cCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s7d8;s8d10;;s13;s9s10s14;s11;d13;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s16;s16;s16;/rC:5.0105,-3.3915,0;4.0257,-3.5649,0;5.3583,-2.4539,0;3.382,-2.7928,0;4.7146,-1.6818,0;.868,-.4978,0;;.868,1.5138,0;3.7232,-1.8474,0;1.736,-.0012,0;0,1.0057,0;1.7374,1.0057,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;-.8675,1.5031,0;4.3446,1.5014,0;2.6052,1.5109,0;5.3307,-3.7756,0;3.8538,-4.0344,0;5.8511,-2.3694,0;2.8896,-2.8795,0;4.8885,-1.213,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;3.9687,.0821,0;3.6456,-.474,0;2.2803,-.8855,0;-1.1162,1.0693,0;-.6188,1.9369,0;-1.3013,1.7518,0;

Duplicates CHEMBL109925_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109925_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109925_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109925_s0.sdf

Formula	C₁₆H₁₄O₂
MW	238.29
InChIKey	DVIONHZDAYXRBA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
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	3.44
logP	3.436
PSA	26.3
MR	70.246
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.53739
PM7_Total_Energy_ev	-2744.57668
PM7_Electronic_Energy_ev	-18362.45323
PM7_Dipole_Debye	4.29777
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.457
PM7_LUMO_Energy_ev	-0.186
PM7_COSMO_Area_square_ang	263.91
PM7_COSMO_Volue_cubic_ang	291.31
PM7_Electron_Affinity_ev	0.186
PM7_Ionization_Energy_ev	9.457
PM7_Energy_Gap_ev	9.271
PM7_Global_Hardness_ev	4.6355
PM7_Global_Softness_ev	0.21572645885017797
PM7_Chemical_Potential_ev	-4.8215
PM7_Electronigativity_ev	4.8215
PM7_Back_Donation_Energy_ev	-1.158875
PM7_Electrophilicity_ev	2.50748163628519
OPENEYE_Name	(4~{S})-7-methyl-4-phenyl-chroman-2-one
SMILES	c1ccc(cc1)C2c3ccc(cc3OC(=O)C2)C
Canonical_SMILES	O=C1Oc2cc(C)ccc2[C@@H](C1)c1ccccc1
InChI	1/C16H14O2/c1-11-7-8-13-14(12-5-3-2-4-6-12)10-16(17)18-15(13)9-11/h2-9,14H,10H2,1H3
InChI_3D	1S/C16H14O2/c1-11-7-8-13-14(12-5-3-2-4-6-12)10-16(17)18-15(13)9-11/h2-9,14H,10H2,1H3/t14-/m0/s1
AuxInfo	1/0/N:16,1,2,3,4,5,7,6,8,14,11,9,10,15,12,13,17,18/E:(3,4)(5,6)/rA:32cCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s7d8;s8d10;;s13;s9s10s14;s11;d13;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s16;s16;s16;/rC:5.0105,-3.3915,0;4.0257,-3.5649,0;5.3583,-2.4539,0;3.382,-2.7928,0;4.7146,-1.6818,0;.868,-.4978,0;;.868,1.5138,0;3.7232,-1.8474,0;1.736,-.0012,0;0,1.0057,0;1.7374,1.0057,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;-.8675,1.5031,0;4.3446,1.5014,0;2.6052,1.5109,0;5.3307,-3.7756,0;3.8538,-4.0344,0;5.8511,-2.3694,0;2.8896,-2.8795,0;4.8885,-1.213,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;3.9687,.0821,0;3.6456,-.474,0;2.2803,-.8855,0;-1.1162,1.0693,0;-.6188,1.9369,0;-1.3013,1.7518,0;
Duplicates	CHEMBL109925_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109925_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109925_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109925_s0.sdf