CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195022 (2537687)

Formula C₃₂H₃₂O₄

MW 480.6

InChIKey DTMQBNSDCXATQZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.15

logP 6.6471

PSA 52.6

MR 140.909

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.35441

PM7_Total_Energy_ev -5542.00844

PM7_Electronic_Energy_ev -54144.08368

PM7_Dipole_Debye 8.11067

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.467

PM7_LUMO_Energy_ev -0.314

PM7_COSMO_Area_square_ang 493.92

PM7_COSMO_Volue_cubic_ang 606.21

PM7_Electron_Affinity_ev 0.314

PM7_Ionization_Energy_ev 8.467

PM7_Energy_Gap_ev 8.153

PM7_Global_Hardness_ev 4.0765

PM7_Global_Softness_ev 0.24530847540782533

PM7_Chemical_Potential_ev -4.3905

PM7_Electronigativity_ev 4.3905

PM7_Back_Donation_Energy_ev -1.019125

PM7_Electrophilicity_ev 2.364343217220655

OPENEYE_Name 9-[4-[(2-ethynylphenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2~{H}-xanthene-1,8-dione

SMILES C#Cc1ccccc1COc2ccc(cc2)C3C4=C(CC(CC4=O)(C)C)OC5=C3C(=O)CC(C5)(C)C

Canonical_SMILES C#Cc1ccccc1COc1ccc(cc1)[C@@H]1C2=C(OC3=C1C(=O)CC(C3)(C)C)CC(CC2=O)(C)C

InChI 1/C32H32O4/c1-6-20-9-7-8-10-22(20)19-35-23-13-11-21(12-14-23)28-29-24(33)15-31(2,3)17-26(29)36-27-18-32(4,5)16-25(34)30(27)28/h1,7-14,28H,15-19H2,2-5H3

InChI_3D 1S/C32H32O4/c1-6-20-9-7-8-10-22(20)19-35-23-13-11-21(12-14-23)28-29-24(33)15-31(2,3)17-26(29)36-27-18-32(4,5)16-25(34)30(27)28/h1,7-14,28H,15-19H2,2-5H3

AuxInfo 1/0/N:1,28,29,30,31,2,3,4,5,8,6,7,9,10,23,24,21,22,32,11,12,13,14,19,20,17,18,25,15,16,26,27,33,34,36,35/E:(2,3,4,5)(11,12)(13,14)(15,16)(17,18)(24,25)(26,27)(29,30)(31,32)(33,34)/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;;s4;d6;s7;s2d5;s6d7;d8s11;s9d10;;;d15;d16;s15;s16;s17;s18;s19;s20;s12s15s16;s21s23;s22s24;s26;s26;s27;s27;s13;d19;d20;s17s18;s14s32;s1;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;/rC:2.4883,4.6845,0;1.8403,5.4461,0;.8846,7.9154,0;-.1,7.7409,0;1.5326,7.1537,0;1.8124,2.783,0;.4876,1.6627,0;-.4402,6.795,0;1.1633,3.5506,0;-.1615,2.4303,0;1.1924,6.2078,0;1.4712,1.843,0;.2043,6.0237,0;.1731,3.3781,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;;5.2154,.0028,0;2.6012,.5067,0;0,-1.0057,0;5.2158,-1.0053,0;-.5952,-2.6514,0;-.985,-.833,0;6.9394,-.7024,0;5.8118,-2.6507,0;-.1342,5.0827,0;.8679,1.5079,0;4.3398,1.5094,0;2.6038,-1.5046,0;-.4726,4.1417,0;2.8123,4.3036,0;1.0539,8.3859,0;-.4223,8.1231,0;2.0245,7.2431,0;2.3046,2.871,0;.319,1.192,0;-.9326,6.7077,0;1.3339,4.0206,0;-.6533,2.3401,0;1.1887,-1.8868,0;.5468,-1.8866,0;4.663,-1.8903,0;4.0206,-1.8896,0;-.4922,-.0878,0;-.1728,.4692,0;5.3869,.4725,0;5.7078,-.0842,0;2.922,.8902,0;-1.0654,-2.4813,0;-.125,-2.8214,0;-.7653,-3.1216,0;-.8987,-.3406,0;-1.4775,-.7467,0;-1.0713,-1.3255,0;6.8528,-.2099,0;7.0259,-1.1948,0;7.4318,-.6158,0;6.2819,-2.4804,0;5.3417,-2.821,0;5.9821,-3.1208,0;-.6047,5.2519,0;.3363,4.9135,0;

Duplicates CHEMBL5195022

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195022.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195022.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195022.sdf

Formula	C₃₂H₃₂O₄
MW	480.6
InChIKey	DTMQBNSDCXATQZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.15
logP	6.6471
PSA	52.6
MR	140.909
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.35441
PM7_Total_Energy_ev	-5542.00844
PM7_Electronic_Energy_ev	-54144.08368
PM7_Dipole_Debye	8.11067
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.467
PM7_LUMO_Energy_ev	-0.314
PM7_COSMO_Area_square_ang	493.92
PM7_COSMO_Volue_cubic_ang	606.21
PM7_Electron_Affinity_ev	0.314
PM7_Ionization_Energy_ev	8.467
PM7_Energy_Gap_ev	8.153
PM7_Global_Hardness_ev	4.0765
PM7_Global_Softness_ev	0.24530847540782533
PM7_Chemical_Potential_ev	-4.3905
PM7_Electronigativity_ev	4.3905
PM7_Back_Donation_Energy_ev	-1.019125
PM7_Electrophilicity_ev	2.364343217220655
OPENEYE_Name	9-[4-[(2-ethynylphenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2~{H}-xanthene-1,8-dione
SMILES	C#Cc1ccccc1COc2ccc(cc2)C3C4=C(CC(CC4=O)(C)C)OC5=C3C(=O)CC(C5)(C)C
Canonical_SMILES	C#Cc1ccccc1COc1ccc(cc1)[C@@H]1C2=C(OC3=C1C(=O)CC(C3)(C)C)CC(CC2=O)(C)C
InChI	1/C32H32O4/c1-6-20-9-7-8-10-22(20)19-35-23-13-11-21(12-14-23)28-29-24(33)15-31(2,3)17-26(29)36-27-18-32(4,5)16-25(34)30(27)28/h1,7-14,28H,15-19H2,2-5H3
InChI_3D	1S/C32H32O4/c1-6-20-9-7-8-10-22(20)19-35-23-13-11-21(12-14-23)28-29-24(33)15-31(2,3)17-26(29)36-27-18-32(4,5)16-25(34)30(27)28/h1,7-14,28H,15-19H2,2-5H3
AuxInfo	1/0/N:1,28,29,30,31,2,3,4,5,8,6,7,9,10,23,24,21,22,32,11,12,13,14,19,20,17,18,25,15,16,26,27,33,34,36,35/E:(2,3,4,5)(11,12)(13,14)(15,16)(17,18)(24,25)(26,27)(29,30)(31,32)(33,34)/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;;s4;d6;s7;s2d5;s6d7;d8s11;s9d10;;;d15;d16;s15;s16;s17;s18;s19;s20;s12s15s16;s21s23;s22s24;s26;s26;s27;s27;s13;d19;d20;s17s18;s14s32;s1;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;/rC:2.4883,4.6845,0;1.8403,5.4461,0;.8846,7.9154,0;-.1,7.7409,0;1.5326,7.1537,0;1.8124,2.783,0;.4876,1.6627,0;-.4402,6.795,0;1.1633,3.5506,0;-.1615,2.4303,0;1.1924,6.2078,0;1.4712,1.843,0;.2043,6.0237,0;.1731,3.3781,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;;5.2154,.0028,0;2.6012,.5067,0;0,-1.0057,0;5.2158,-1.0053,0;-.5952,-2.6514,0;-.985,-.833,0;6.9394,-.7024,0;5.8118,-2.6507,0;-.1342,5.0827,0;.8679,1.5079,0;4.3398,1.5094,0;2.6038,-1.5046,0;-.4726,4.1417,0;2.8123,4.3036,0;1.0539,8.3859,0;-.4223,8.1231,0;2.0245,7.2431,0;2.3046,2.871,0;.319,1.192,0;-.9326,6.7077,0;1.3339,4.0206,0;-.6533,2.3401,0;1.1887,-1.8868,0;.5468,-1.8866,0;4.663,-1.8903,0;4.0206,-1.8896,0;-.4922,-.0878,0;-.1728,.4692,0;5.3869,.4725,0;5.7078,-.0842,0;2.922,.8902,0;-1.0654,-2.4813,0;-.125,-2.8214,0;-.7653,-3.1216,0;-.8987,-.3406,0;-1.4775,-.7467,0;-1.0713,-1.3255,0;6.8528,-.2099,0;7.0259,-1.1948,0;7.4318,-.6158,0;6.2819,-2.4804,0;5.3417,-2.821,0;5.9821,-3.1208,0;-.6047,5.2519,0;.3363,4.9135,0;
Duplicates	CHEMBL5195022
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195022.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195022.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195022.sdf