CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198528_s0 (2541451)

Formula C₂₀H₁₈O₃

MW 306.36

InChIKey OYFGMGLKJWIZCF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.84

logP 4.1716

PSA 49.69

MR 90.8488

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.0415

PM7_Total_Energy_ev -3584.39332

PM7_Electronic_Energy_ev -25158.48213

PM7_Dipole_Debye 1.70866

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.767

PM7_LUMO_Energy_ev -0.233

PM7_COSMO_Area_square_ang 343.93

PM7_COSMO_Volue_cubic_ang 377.71

PM7_Electron_Affinity_ev 0.233

PM7_Ionization_Energy_ev 8.767

PM7_Energy_Gap_ev 8.534

PM7_Global_Hardness_ev 4.267

PM7_Global_Softness_ev 0.23435669088352473

PM7_Chemical_Potential_ev -4.5

PM7_Electronigativity_ev 4.5

PM7_Back_Donation_Energy_ev -1.06675

PM7_Electrophilicity_ev 2.372861495195688

OPENEYE_Name 4-[(2~{S})-2-hydroxy-2-(4-phenylphenyl)ethoxy]phenol

SMILES c1ccc(cc1)c2ccc(cc2)C(COc3ccc(cc3)O)O

Canonical_SMILES Oc1ccc(cc1)OC[C@H](c1ccc(cc1)c1ccccc1)O

InChI 1/C20H18O3/c21-18-10-12-19(13-11-18)23-14-20(22)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-13,20-22H,14H2

InChI_3D 1S/C20H18O3/c21-18-10-12-19(13-11-18)23-14-20(22)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-13,20-22H,14H2/t20-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,19,14,15,16,17,18,20,21,22,23/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:41cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d10;s11;d4s5;s6d7s14;s8d9;s10d11;s12d13;;s16s19;s17;s20;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s19;s20;s21;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,3.5079,0;.8675,3.5079,0;-.8675,4.5131,0;.8675,4.5131,0;2.61,8.526,0;1.7425,10.0285,0;1.7395,8.0234,0;.872,9.5259,0;0,2.0104,0;0,3.0104,0;0,5.0208,0;2.6071,9.526,0;.866,8.5208,0;0,7.0208,0;0,6.0208,0;3.4731,10.026,0;-1,6.0208,0;0,8.0208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,3.2573,0;1.3001,3.2573,0;-1.3012,4.7618,0;1.3012,4.7618,0;3.0434,8.2766,0;1.7432,10.5285,0;1.7409,7.5234,0;.4397,9.7772,0;-.5,7.0208,0;.5,7.0208,0;.5,6.0208,0;3.4731,10.526,0;-1.25,6.4538,0;

Duplicates CHEMBL5198528_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198528_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198528_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198528_s0.sdf

Formula	C₂₀H₁₈O₃
MW	306.36
InChIKey	OYFGMGLKJWIZCF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.84
logP	4.1716
PSA	49.69
MR	90.8488
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.0415
PM7_Total_Energy_ev	-3584.39332
PM7_Electronic_Energy_ev	-25158.48213
PM7_Dipole_Debye	1.70866
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.767
PM7_LUMO_Energy_ev	-0.233
PM7_COSMO_Area_square_ang	343.93
PM7_COSMO_Volue_cubic_ang	377.71
PM7_Electron_Affinity_ev	0.233
PM7_Ionization_Energy_ev	8.767
PM7_Energy_Gap_ev	8.534
PM7_Global_Hardness_ev	4.267
PM7_Global_Softness_ev	0.23435669088352473
PM7_Chemical_Potential_ev	-4.5
PM7_Electronigativity_ev	4.5
PM7_Back_Donation_Energy_ev	-1.06675
PM7_Electrophilicity_ev	2.372861495195688
OPENEYE_Name	4-[(2~{S})-2-hydroxy-2-(4-phenylphenyl)ethoxy]phenol
SMILES	c1ccc(cc1)c2ccc(cc2)C(COc3ccc(cc3)O)O
Canonical_SMILES	Oc1ccc(cc1)OC[C@H](c1ccc(cc1)c1ccccc1)O
InChI	1/C20H18O3/c21-18-10-12-19(13-11-18)23-14-20(22)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-13,20-22H,14H2
InChI_3D	1S/C20H18O3/c21-18-10-12-19(13-11-18)23-14-20(22)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-13,20-22H,14H2/t20-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,19,14,15,16,17,18,20,21,22,23/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:41cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d10;s11;d4s5;s6d7s14;s8d9;s10d11;s12d13;;s16s19;s17;s20;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s19;s20;s21;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,3.5079,0;.8675,3.5079,0;-.8675,4.5131,0;.8675,4.5131,0;2.61,8.526,0;1.7425,10.0285,0;1.7395,8.0234,0;.872,9.5259,0;0,2.0104,0;0,3.0104,0;0,5.0208,0;2.6071,9.526,0;.866,8.5208,0;0,7.0208,0;0,6.0208,0;3.4731,10.026,0;-1,6.0208,0;0,8.0208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,3.2573,0;1.3001,3.2573,0;-1.3012,4.7618,0;1.3012,4.7618,0;3.0434,8.2766,0;1.7432,10.5285,0;1.7409,7.5234,0;.4397,9.7772,0;-.5,7.0208,0;.5,7.0208,0;.5,6.0208,0;3.4731,10.526,0;-1.25,6.4538,0;
Duplicates	CHEMBL5198528_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198528_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198528_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198528_s0.sdf