CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191568 (2533906)

Formula C₃₃H₃₆O₄

MW 496.64

InChIKey QLVJZYQJLKXCDP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 78

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 6.28

logP 7.5432

PSA 52.6

MR 145.44

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.69317

PM7_Total_Energy_ev -5719.64214

PM7_Electronic_Energy_ev -57937.32344

PM7_Dipole_Debye 8.19941

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.464

PM7_LUMO_Energy_ev -0.322

PM7_COSMO_Area_square_ang 506.77

PM7_COSMO_Volue_cubic_ang 629.56

PM7_Electron_Affinity_ev 0.322

PM7_Ionization_Energy_ev 8.464

PM7_Energy_Gap_ev 8.142

PM7_Global_Hardness_ev 4.071

PM7_Global_Softness_ev 0.24563989191844757

PM7_Chemical_Potential_ev -4.393

PM7_Electronigativity_ev 4.393

PM7_Back_Donation_Energy_ev -1.01775

PM7_Electrophilicity_ev 2.370234463276836

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

SMILES c1ccc(c(c1)C2CC2)COc3ccc(cc3)C4C5=C(CC(CC5=O)(C)C)OC6=C4C(=O)CC(C6)(C)C

Canonical_SMILES O=C1CC(C)(C)CC2=C1[C@H](c1ccc(cc1)OCc1ccccc1C1CC1)C1=C(O2)CC(CC1=O)(C)C

InChI 1/C33H36O4/c1-32(2)15-25(34)30-27(17-32)37-28-18-33(3,4)16-26(35)31(28)29(30)21-11-13-23(14-12-21)36-19-22-7-5-6-8-24(22)20-9-10-20/h5-8,11-14,20,29H,9-10,15-19H2,1-4H3

InChI_3D 1S/C33H36O4/c1-32(2)15-25(34)30-27(17-32)37-28-18-33(3,4)16-26(35)31(28)29(30)21-11-13-23(14-12-21)36-19-22-7-5-6-8-24(22)20-9-10-20/h5-8,11-14,20,29H,9-10,15-19H2,1-4H3

AuxInfo 1/0/N:29,30,31,32,2,1,6,3,23,24,4,5,7,8,21,22,19,20,33,26,9,11,12,10,17,18,15,16,25,13,14,27,28,34,35,37,36/E:(1,2,3,4)(9,10)(11,12)(13,14)(15,16)(17,18)(25,26)(27,28)(30,31)(32,33)(34,35)/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;s4d5;d3;d6s10;s7d8;;;d13;d14;s13;s14;s15;s16;s17;s18;;s23;s9s13s14;s10s23s24;s19s21;s20s22;s27;s27;s28;s28;s11;d17;d18;s15s16;s12s33;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;/rC:.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;1.4712,1.843,0;1.1924,6.2078,0;.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;2.705,5.9523,0;2.7121,4.9523,0;2.6012,.5067,0;1.8403,5.4461,0;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;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;3.1968,6.0425,0;2.5309,6.421,0;2.5448,4.4812,0;3.2051,4.8692,0;2.922,.8902,0;1.5218,5.0607,0;-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 CHEMBL5191568

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191568.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191568.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191568.sdf

Formula	C₃₃H₃₆O₄
MW	496.64
InChIKey	QLVJZYQJLKXCDP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	78
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	6.28
logP	7.5432
PSA	52.6
MR	145.44
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.69317
PM7_Total_Energy_ev	-5719.64214
PM7_Electronic_Energy_ev	-57937.32344
PM7_Dipole_Debye	8.19941
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.464
PM7_LUMO_Energy_ev	-0.322
PM7_COSMO_Area_square_ang	506.77
PM7_COSMO_Volue_cubic_ang	629.56
PM7_Electron_Affinity_ev	0.322
PM7_Ionization_Energy_ev	8.464
PM7_Energy_Gap_ev	8.142
PM7_Global_Hardness_ev	4.071
PM7_Global_Softness_ev	0.24563989191844757
PM7_Chemical_Potential_ev	-4.393
PM7_Electronigativity_ev	4.393
PM7_Back_Donation_Energy_ev	-1.01775
PM7_Electrophilicity_ev	2.370234463276836
OPENEYE_Name	9-[4-[(2-cyclopropylphenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2~{H}-xanthene-1,8-dione
SMILES	c1ccc(c(c1)C2CC2)COc3ccc(cc3)C4C5=C(CC(CC5=O)(C)C)OC6=C4C(=O)CC(C6)(C)C
Canonical_SMILES	O=C1CC(C)(C)CC2=C1[C@H](c1ccc(cc1)OCc1ccccc1C1CC1)C1=C(O2)CC(CC1=O)(C)C
InChI	1/C33H36O4/c1-32(2)15-25(34)30-27(17-32)37-28-18-33(3,4)16-26(35)31(28)29(30)21-11-13-23(14-12-21)36-19-22-7-5-6-8-24(22)20-9-10-20/h5-8,11-14,20,29H,9-10,15-19H2,1-4H3
InChI_3D	1S/C33H36O4/c1-32(2)15-25(34)30-27(17-32)37-28-18-33(3,4)16-26(35)31(28)29(30)21-11-13-23(14-12-21)36-19-22-7-5-6-8-24(22)20-9-10-20/h5-8,11-14,20,29H,9-10,15-19H2,1-4H3
AuxInfo	1/0/N:29,30,31,32,2,1,6,3,23,24,4,5,7,8,21,22,19,20,33,26,9,11,12,10,17,18,15,16,25,13,14,27,28,34,35,37,36/E:(1,2,3,4)(9,10)(11,12)(13,14)(15,16)(17,18)(25,26)(27,28)(30,31)(32,33)(34,35)/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;s4d5;d3;d6s10;s7d8;;;d13;d14;s13;s14;s15;s16;s17;s18;;s23;s9s13s14;s10s23s24;s19s21;s20s22;s27;s27;s28;s28;s11;d17;d18;s15s16;s12s33;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;/rC:.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;1.4712,1.843,0;1.1924,6.2078,0;.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;2.705,5.9523,0;2.7121,4.9523,0;2.6012,.5067,0;1.8403,5.4461,0;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;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;3.1968,6.0425,0;2.5309,6.421,0;2.5448,4.4812,0;3.2051,4.8692,0;2.922,.8902,0;1.5218,5.0607,0;-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	CHEMBL5191568
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191568.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191568.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191568.sdf