CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109280 (9962)

Formula C₂₃H₁₆O₂

MW 324.38

InChIKey QGPDONYUANCEMJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 1

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 1

XLogP3 0

XLogP 5.94

logP 5.8446

PSA 30.21

MR 99.4545

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.94615

PM7_Total_Energy_ev -3629.76271

PM7_Electronic_Energy_ev -27434.96422

PM7_Dipole_Debye 2.84842

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.735

PM7_LUMO_Energy_ev -0.829

PM7_COSMO_Area_square_ang 353.38

PM7_COSMO_Volue_cubic_ang 392.55

PM7_Electron_Affinity_ev 0.829

PM7_Ionization_Energy_ev 8.735

PM7_Energy_Gap_ev 7.906

PM7_Global_Hardness_ev 3.953

PM7_Global_Softness_ev 0.2529724260055654

PM7_Chemical_Potential_ev -4.782

PM7_Electronigativity_ev 4.782

PM7_Back_Donation_Energy_ev -0.98825

PM7_Electrophilicity_ev 2.892426511510245

OPENEYE_Name (2,5-diphenyl-3-furyl)-phenyl-methanone

SMILES c1ccc(cc1)c2cc(c(o2)c3ccccc3)C(=O)c4ccccc4

Canonical_SMILES O=C(c1cc(oc1c1ccccc1)c1ccccc1)c1ccccc1

InChI 1/C23H16O2/c24-22(18-12-6-2-7-13-18)20-16-21(17-10-4-1-5-11-17)25-23(20)19-14-8-3-9-15-19/h1-16H

InChI_3D 1S/C23H16O2/c24-22(18-12-6-2-7-13-18)20-16-21(17-10-4-1-5-11-17)25-23(20)19-14-8-3-9-15-19/h1-16H

AuxInfo 1/0/N:1,3,2,4,5,8,9,6,7,10,11,14,15,12,13,16,17,19,18,20,21,23,22,24,25/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:41nCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;;d10s11;d12s13;d14s15;s16;d16s17;s18d20;s19s20;d23;s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:-3.1699,1.8809,0;4.8913,2.1088,0;.3606,-3.5584,0;-2.429,2.5525,0;-2.9645,.9022,0;4.6848,1.1303,0;4.151,2.7812,0;-.2286,-2.7503,0;1.3555,-3.4579,0;-1.4729,2.2423,0;-2.0083,.592,0;3.7284,.821,0;3.1946,2.4719,0;.1813,-1.8325,0;1.7655,-2.5401,0;;-1.2577,1.2604,0;2.9784,1.4902,0;1.1805,-1.7228,0;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.5883,-.8097,0;2.583,-.7064,0;.5008,1.5426,0;-3.6455,2.0352,0;5.367,2.2627,0;.1566,-4.0149,0;-2.5339,3.0414,0;-3.3364,.568,0;5.0564,.7958,0;4.2563,3.2699,0;-.7259,-2.8027,0;1.6483,-3.8632,0;-1.1024,2.5781,0;-1.9056,.1026,0;3.6252,.3318,0;2.8244,2.8081,0;-.1133,-1.4285,0;2.263,-2.4899,0;-.2944,-.4041,0;

Duplicates CHEMBL109280

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109280.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109280.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109280.sdf

Formula	C₂₃H₁₆O₂
MW	324.38
InChIKey	QGPDONYUANCEMJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	1
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	1
XLogP3	0
XLogP	5.94
logP	5.8446
PSA	30.21
MR	99.4545
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.94615
PM7_Total_Energy_ev	-3629.76271
PM7_Electronic_Energy_ev	-27434.96422
PM7_Dipole_Debye	2.84842
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.735
PM7_LUMO_Energy_ev	-0.829
PM7_COSMO_Area_square_ang	353.38
PM7_COSMO_Volue_cubic_ang	392.55
PM7_Electron_Affinity_ev	0.829
PM7_Ionization_Energy_ev	8.735
PM7_Energy_Gap_ev	7.906
PM7_Global_Hardness_ev	3.953
PM7_Global_Softness_ev	0.2529724260055654
PM7_Chemical_Potential_ev	-4.782
PM7_Electronigativity_ev	4.782
PM7_Back_Donation_Energy_ev	-0.98825
PM7_Electrophilicity_ev	2.892426511510245
OPENEYE_Name	(2,5-diphenyl-3-furyl)-phenyl-methanone
SMILES	c1ccc(cc1)c2cc(c(o2)c3ccccc3)C(=O)c4ccccc4
Canonical_SMILES	O=C(c1cc(oc1c1ccccc1)c1ccccc1)c1ccccc1
InChI	1/C23H16O2/c24-22(18-12-6-2-7-13-18)20-16-21(17-10-4-1-5-11-17)25-23(20)19-14-8-3-9-15-19/h1-16H
InChI_3D	1S/C23H16O2/c24-22(18-12-6-2-7-13-18)20-16-21(17-10-4-1-5-11-17)25-23(20)19-14-8-3-9-15-19/h1-16H
AuxInfo	1/0/N:1,3,2,4,5,8,9,6,7,10,11,14,15,12,13,16,17,19,18,20,21,23,22,24,25/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:41nCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;;d10s11;d12s13;d14s15;s16;d16s17;s18d20;s19s20;d23;s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:-3.1699,1.8809,0;4.8913,2.1088,0;.3606,-3.5584,0;-2.429,2.5525,0;-2.9645,.9022,0;4.6848,1.1303,0;4.151,2.7812,0;-.2286,-2.7503,0;1.3555,-3.4579,0;-1.4729,2.2423,0;-2.0083,.592,0;3.7284,.821,0;3.1946,2.4719,0;.1813,-1.8325,0;1.7655,-2.5401,0;;-1.2577,1.2604,0;2.9784,1.4902,0;1.1805,-1.7228,0;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.5883,-.8097,0;2.583,-.7064,0;.5008,1.5426,0;-3.6455,2.0352,0;5.367,2.2627,0;.1566,-4.0149,0;-2.5339,3.0414,0;-3.3364,.568,0;5.0564,.7958,0;4.2563,3.2699,0;-.7259,-2.8027,0;1.6483,-3.8632,0;-1.1024,2.5781,0;-1.9056,.1026,0;3.6252,.3318,0;2.8244,2.8081,0;-.1133,-1.4285,0;2.263,-2.4899,0;-.2944,-.4041,0;
Duplicates	CHEMBL109280
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109280.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109280.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109280.sdf