CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197378 (2540247)

Formula C₄₂H₅₀O₈

MW 682.85

InChIKey AHJUQWWPVQBSCW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 100

Number_Heavy_Atoms 50

Number_Rings 6

Number_Bonds 105

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 7.56

logP 8.4548

PSA 105.2

MR 192.553

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -298.38871

PM7_Total_Energy_ev -8196.25691

PM7_Electronic_Energy_ev -100421.10289

PM7_Dipole_Debye 2.55423

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.867

PM7_LUMO_Energy_ev -0.494

PM7_COSMO_Area_square_ang 618.33

PM7_COSMO_Volue_cubic_ang 854.49

PM7_Electron_Affinity_ev 0.494

PM7_Ionization_Energy_ev 8.867

PM7_Energy_Gap_ev 8.373

PM7_Global_Hardness_ev 4.1865

PM7_Global_Softness_ev 0.23886301206258212

PM7_Chemical_Potential_ev -4.6805

PM7_Electronigativity_ev 4.6805

PM7_Back_Donation_Energy_ev -1.046625

PM7_Electrophilicity_ev 2.616395587005852

OPENEYE_Name (8~{S},14~{R})-8,14-diisopropyl-7-[(4-methoxyphenyl)methoxy]-2,2,4,4,10,10,12,12-octamethyl-8,14-dihydrochromeno[2,3-a]xanthene-1,3,9,11-tetrone

SMILES c1cc(ccc1COc2cc3c(c4c2C(C5=C(O4)C(C(=O)C(C5=O)(C)C)(C)C)C(C)C)C(C6=C(O3)C(C(=O)C(C6=O)(C)C)(C)C)C(C)C)OC

Canonical_SMILES COc1ccc(cc1)COc1cc2OC3=C([C@@H](c2c2c1[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C1=O)(C)C)C(C)C)C(=O)C(C(=O)C3(C)C)(C)C

InChI 1/C42H50O8/c1-20(2)26-28-24(48-19-22-14-16-23(47-13)17-15-22)18-25-29(32(28)50-36-31(26)34(44)40(7,8)38(46)42(36,11)12)27(21(3)4)30-33(43)39(5,6)37(45)41(9,10)35(30)49-25/h14-18,20-21,26-27H,19H2,1-13H3

InChI_3D 1S/C42H50O8/c1-20(2)26-28-24(48-19-22-14-16-23(47-13)17-15-22)18-25-29(32(28)50-36-31(26)34(44)40(7,8)38(46)42(36,11)12)27(21(3)4)30-33(43)39(5,6)37(45)41(9,10)35(30)49-25/h14-18,20-21,26-27H,19H2,1-13H3/t26-,27+/m0/s1

AuxInfo 1/0/N:37,38,35,36,31,32,33,34,27,28,29,30,39,1,2,3,4,5,40,42,41,8,11,12,9,22,21,7,6,13,14,10,17,18,15,16,19,20,25,26,23,24,43,44,45,46,49,50,47,48/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6;d6s7;s3d4;s5d7;;;d13;d14;s13;s14;;;s6s13;s7s14;s15s19;s16s20;s17s19;s18s20;s23;s23;s24;s24;s25;s25;s26;s26;;;;;;s8;s21s35s36;s22s37s38;d17;d18;d19;d20;s9s15;s10s16;s11s39;s12s40;s1;s2;s3;s4;s5;s21;s22;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s41;s42;/rC:6.9727,-2.9662,0;5.2378,-2.9767,0;6.9788,-3.9714,0;5.2438,-3.9818,0;4.3505,-.4883,0;3.4715,1.0189,0;5.2146,1.0284,0;6.1023,-2.4739,0;3.4759,.0101,0;4.3366,1.5272,0;6.1144,-4.4843,0;5.2212,.0208,0;1.7371,1.0105,0;6.0769,2.5419,0;1.738,.0051,0;5.1913,3.0451,0;.8671,1.508,0;6.953,3.0572,0;;6.0532,4.5763,0;2.6009,1.5142,0;6.083,1.5391,0;.8693,-.5021,0;5.1725,4.0628,0;.0015,1.0061,0;6.9447,4.0756,0;1.9984,-1.8391,0;.2277,-1.2691,0;4.1902,3.8756,0;4.5592,5.7018,0;-.9834,.8328,0;-.3412,1.9455,0;7.5257,5.7263,0;7.9311,3.9112,0;2.2322,3.4957,0;.8227,3.612,0;7.9846,.871,0;8.7879,2.0348,0;6.9894,-5.9791,0;6.0962,-1.474,0;1.4693,2.8491,0;7.8043,1.8546,0;.8641,2.508,0;7.8231,2.5642,0;-.8664,-.4993,0;6.0451,5.5763,0;2.6079,-.4947,0;4.3265,2.5314,0;6.1204,-5.4843,0;6.0902,-.474,0;7.4039,-2.713,0;4.8036,-2.7286,0;7.414,-4.2175,0;4.8116,-4.2332,0;4.3533,-.9883,0;2.9201,1.899,0;6.2575,1.0705,0;2.3804,-1.5165,0;1.6164,-2.1617,0;2.3211,-2.2211,0;.6112,-1.5899,0;-.0932,-1.6526,0;-.1558,-.9483,0;4.2838,3.3845,0;4.0966,4.3668,0;3.699,3.7821,0;4.0909,5.5266,0;5.0275,5.877,0;4.3839,6.1701,0;-.8967,.3404,0;-1.07,1.3253,0;-1.4758,.7462,0;.1285,2.1169,0;-.8109,1.7742,0;-.5126,2.4153,0;7.0541,5.8923,0;7.9974,5.5603,0;7.6917,6.198,0;8.0133,4.4044,0;7.8489,3.418,0;8.4243,3.829,0;1.9089,3.8772,0;2.5555,3.1143,0;2.6136,3.8191,0;.4413,3.2887,0;1.2041,3.9353,0;.4994,3.9934,0;7.4928,.7808,0;8.0747,.3791,0;8.4764,.9611,0;8.8781,1.543,0;8.6978,2.5267,0;9.2798,2.125,0;7.2368,-5.5445,0;6.742,-6.4136,0;7.4239,-6.2264,0;5.5963,-1.477,0;6.5962,-1.4709,0;1.0879,2.5258,0;7.7142,2.3464,0;

Duplicates CHEMBL5197378

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197378.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197378.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197378.sdf

Formula	C₄₂H₅₀O₈
MW	682.85
InChIKey	AHJUQWWPVQBSCW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	100
Number_Heavy_Atoms	50
Number_Rings	6
Number_Bonds	105
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	7.56
logP	8.4548
PSA	105.2
MR	192.553
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-298.38871
PM7_Total_Energy_ev	-8196.25691
PM7_Electronic_Energy_ev	-100421.10289
PM7_Dipole_Debye	2.55423
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.867
PM7_LUMO_Energy_ev	-0.494
PM7_COSMO_Area_square_ang	618.33
PM7_COSMO_Volue_cubic_ang	854.49
PM7_Electron_Affinity_ev	0.494
PM7_Ionization_Energy_ev	8.867
PM7_Energy_Gap_ev	8.373
PM7_Global_Hardness_ev	4.1865
PM7_Global_Softness_ev	0.23886301206258212
PM7_Chemical_Potential_ev	-4.6805
PM7_Electronigativity_ev	4.6805
PM7_Back_Donation_Energy_ev	-1.046625
PM7_Electrophilicity_ev	2.616395587005852
OPENEYE_Name	(8~{S},14~{R})-8,14-diisopropyl-7-[(4-methoxyphenyl)methoxy]-2,2,4,4,10,10,12,12-octamethyl-8,14-dihydrochromeno[2,3-a]xanthene-1,3,9,11-tetrone
SMILES	c1cc(ccc1COc2cc3c(c4c2C(C5=C(O4)C(C(=O)C(C5=O)(C)C)(C)C)C(C)C)C(C6=C(O3)C(C(=O)C(C6=O)(C)C)(C)C)C(C)C)OC
Canonical_SMILES	COc1ccc(cc1)COc1cc2OC3=C([C@@H](c2c2c1[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C1=O)(C)C)C(C)C)C(=O)C(C(=O)C3(C)C)(C)C
InChI	1/C42H50O8/c1-20(2)26-28-24(48-19-22-14-16-23(47-13)17-15-22)18-25-29(32(28)50-36-31(26)34(44)40(7,8)38(46)42(36,11)12)27(21(3)4)30-33(43)39(5,6)37(45)41(9,10)35(30)49-25/h14-18,20-21,26-27H,19H2,1-13H3
InChI_3D	1S/C42H50O8/c1-20(2)26-28-24(48-19-22-14-16-23(47-13)17-15-22)18-25-29(32(28)50-36-31(26)34(44)40(7,8)38(46)42(36,11)12)27(21(3)4)30-33(43)39(5,6)37(45)41(9,10)35(30)49-25/h14-18,20-21,26-27H,19H2,1-13H3/t26-,27+/m0/s1
AuxInfo	1/0/N:37,38,35,36,31,32,33,34,27,28,29,30,39,1,2,3,4,5,40,42,41,8,11,12,9,22,21,7,6,13,14,10,17,18,15,16,19,20,25,26,23,24,43,44,45,46,49,50,47,48/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6;d6s7;s3d4;s5d7;;;d13;d14;s13;s14;;;s6s13;s7s14;s15s19;s16s20;s17s19;s18s20;s23;s23;s24;s24;s25;s25;s26;s26;;;;;;s8;s21s35s36;s22s37s38;d17;d18;d19;d20;s9s15;s10s16;s11s39;s12s40;s1;s2;s3;s4;s5;s21;s22;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s41;s42;/rC:6.9727,-2.9662,0;5.2378,-2.9767,0;6.9788,-3.9714,0;5.2438,-3.9818,0;4.3505,-.4883,0;3.4715,1.0189,0;5.2146,1.0284,0;6.1023,-2.4739,0;3.4759,.0101,0;4.3366,1.5272,0;6.1144,-4.4843,0;5.2212,.0208,0;1.7371,1.0105,0;6.0769,2.5419,0;1.738,.0051,0;5.1913,3.0451,0;.8671,1.508,0;6.953,3.0572,0;;6.0532,4.5763,0;2.6009,1.5142,0;6.083,1.5391,0;.8693,-.5021,0;5.1725,4.0628,0;.0015,1.0061,0;6.9447,4.0756,0;1.9984,-1.8391,0;.2277,-1.2691,0;4.1902,3.8756,0;4.5592,5.7018,0;-.9834,.8328,0;-.3412,1.9455,0;7.5257,5.7263,0;7.9311,3.9112,0;2.2322,3.4957,0;.8227,3.612,0;7.9846,.871,0;8.7879,2.0348,0;6.9894,-5.9791,0;6.0962,-1.474,0;1.4693,2.8491,0;7.8043,1.8546,0;.8641,2.508,0;7.8231,2.5642,0;-.8664,-.4993,0;6.0451,5.5763,0;2.6079,-.4947,0;4.3265,2.5314,0;6.1204,-5.4843,0;6.0902,-.474,0;7.4039,-2.713,0;4.8036,-2.7286,0;7.414,-4.2175,0;4.8116,-4.2332,0;4.3533,-.9883,0;2.9201,1.899,0;6.2575,1.0705,0;2.3804,-1.5165,0;1.6164,-2.1617,0;2.3211,-2.2211,0;.6112,-1.5899,0;-.0932,-1.6526,0;-.1558,-.9483,0;4.2838,3.3845,0;4.0966,4.3668,0;3.699,3.7821,0;4.0909,5.5266,0;5.0275,5.877,0;4.3839,6.1701,0;-.8967,.3404,0;-1.07,1.3253,0;-1.4758,.7462,0;.1285,2.1169,0;-.8109,1.7742,0;-.5126,2.4153,0;7.0541,5.8923,0;7.9974,5.5603,0;7.6917,6.198,0;8.0133,4.4044,0;7.8489,3.418,0;8.4243,3.829,0;1.9089,3.8772,0;2.5555,3.1143,0;2.6136,3.8191,0;.4413,3.2887,0;1.2041,3.9353,0;.4994,3.9934,0;7.4928,.7808,0;8.0747,.3791,0;8.4764,.9611,0;8.8781,1.543,0;8.6978,2.5267,0;9.2798,2.125,0;7.2368,-5.5445,0;6.742,-6.4136,0;7.4239,-6.2264,0;5.5963,-1.477,0;6.5962,-1.4709,0;1.0879,2.5258,0;7.7142,2.3464,0;
Duplicates	CHEMBL5197378
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197378.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197378.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197378.sdf