CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194612 (2537233)

Formula C₂₀H₁₄O₃

MW 302.33

InChIKey OKCTVWIJMOAFFE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.62

logP 4.0279

PSA 50.44

MR 90.6048

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.44428

PM7_Total_Energy_ev -3530.47065

PM7_Electronic_Energy_ev -25049.91379

PM7_Dipole_Debye 4.55889

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.26

PM7_LUMO_Energy_ev -0.892

PM7_COSMO_Area_square_ang 315.68

PM7_COSMO_Volue_cubic_ang 351.59

PM7_Electron_Affinity_ev 0.892

PM7_Ionization_Energy_ev 9.26

PM7_Energy_Gap_ev 8.368

PM7_Global_Hardness_ev 4.184

PM7_Global_Softness_ev 0.2390057361376673

PM7_Chemical_Potential_ev -5.076

PM7_Electronigativity_ev 5.076

PM7_Back_Donation_Energy_ev -1.046

PM7_Electrophilicity_ev 3.0790841300191203

OPENEYE_Name 3-[(~{R})-hydroxy(phenyl)methyl]xanthen-9-one

SMILES c1ccc(cc1)C(c2ccc3c(c2)oc4ccccc4c3=O)O

Canonical_SMILES O[C@@H](c1ccc2c(c1)oc1c(c2=O)cccc1)c1ccccc1

InChI 1/C20H14O3/c21-19(13-6-2-1-3-7-13)14-10-11-16-18(12-14)23-17-9-5-4-8-15(17)20(16)22/h1-12,19,21H

InChI_3D 1S/C20H14O3/c21-19(13-6-2-1-3-7-13)14-10-11-16-18(12-14)23-17-9-5-4-8-15(17)20(16)22/h1-12,19,21H/t19-/m1/s1

AuxInfo 1/0/N:1,3,4,2,5,8,9,6,11,10,7,12,15,16,13,14,17,18,20,19,23,21,22/E:(2,3)(6,7)/rA:37cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;d7;s5;;d6;s7;d8s9;s10d12;d11s13;s12d14;s13s14;s15s16;d19;s17s18;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s23;/rC:9.336,-3.3898,0;;8.4708,-3.8914,0;9.3399,-2.3898,0;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;7.6008,-3.3879,0;8.4699,-1.8862,0;5.2154,.0028,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;7.5959,-2.3828,0;5.2158,-1.0053,0;1.7371,-1.0057,0;3.4738,-1.0059,0;2.6012,.5067,0;6.0813,-1.5062,0;2.5985,1.5067,0;2.6038,-1.5046,0;5.5804,-2.3717,0;9.7687,-3.6402,0;-.4337,.2487,0;8.471,-4.3914,0;9.7735,-2.1408,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;7.1683,-3.6387,0;8.4719,-1.3863,0;5.6486,.2525,0;.8677,-2.0033,0;4.3417,-2.0068,0;6.3318,-1.0734,0;5.83,-2.805,0;

Duplicates CHEMBL5194612

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194612.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194612.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194612.sdf

Formula	C₂₀H₁₄O₃
MW	302.33
InChIKey	OKCTVWIJMOAFFE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.62
logP	4.0279
PSA	50.44
MR	90.6048
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.44428
PM7_Total_Energy_ev	-3530.47065
PM7_Electronic_Energy_ev	-25049.91379
PM7_Dipole_Debye	4.55889
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.26
PM7_LUMO_Energy_ev	-0.892
PM7_COSMO_Area_square_ang	315.68
PM7_COSMO_Volue_cubic_ang	351.59
PM7_Electron_Affinity_ev	0.892
PM7_Ionization_Energy_ev	9.26
PM7_Energy_Gap_ev	8.368
PM7_Global_Hardness_ev	4.184
PM7_Global_Softness_ev	0.2390057361376673
PM7_Chemical_Potential_ev	-5.076
PM7_Electronigativity_ev	5.076
PM7_Back_Donation_Energy_ev	-1.046
PM7_Electrophilicity_ev	3.0790841300191203
OPENEYE_Name	3-[(~{R})-hydroxy(phenyl)methyl]xanthen-9-one
SMILES	c1ccc(cc1)C(c2ccc3c(c2)oc4ccccc4c3=O)O
Canonical_SMILES	O[C@@H](c1ccc2c(c1)oc1c(c2=O)cccc1)c1ccccc1
InChI	1/C20H14O3/c21-19(13-6-2-1-3-7-13)14-10-11-16-18(12-14)23-17-9-5-4-8-15(17)20(16)22/h1-12,19,21H
InChI_3D	1S/C20H14O3/c21-19(13-6-2-1-3-7-13)14-10-11-16-18(12-14)23-17-9-5-4-8-15(17)20(16)22/h1-12,19,21H/t19-/m1/s1
AuxInfo	1/0/N:1,3,4,2,5,8,9,6,11,10,7,12,15,16,13,14,17,18,20,19,23,21,22/E:(2,3)(6,7)/rA:37cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;d7;s5;;d6;s7;d8s9;s10d12;d11s13;s12d14;s13s14;s15s16;d19;s17s18;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s23;/rC:9.336,-3.3898,0;;8.4708,-3.8914,0;9.3399,-2.3898,0;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;7.6008,-3.3879,0;8.4699,-1.8862,0;5.2154,.0028,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;7.5959,-2.3828,0;5.2158,-1.0053,0;1.7371,-1.0057,0;3.4738,-1.0059,0;2.6012,.5067,0;6.0813,-1.5062,0;2.5985,1.5067,0;2.6038,-1.5046,0;5.5804,-2.3717,0;9.7687,-3.6402,0;-.4337,.2487,0;8.471,-4.3914,0;9.7735,-2.1408,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;7.1683,-3.6387,0;8.4719,-1.3863,0;5.6486,.2525,0;.8677,-2.0033,0;4.3417,-2.0068,0;6.3318,-1.0734,0;5.83,-2.805,0;
Duplicates	CHEMBL5194612
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194612.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194612.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194612.sdf