CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195066 (2537733)

Formula C₄₂H₅₀O₇

MW 666.85

InChIKey CBUQFPPVYYOSAE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 99

Number_Heavy_Atoms 49

Number_Rings 6

Number_Bonds 104

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 8

logP 8.7546

PSA 95.97

MR 191.027

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -268.97378

PM7_Total_Energy_ev -7901.48222

PM7_Electronic_Energy_ev -97333.1485

PM7_Dipole_Debye 3.41715

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.861

PM7_LUMO_Energy_ev -0.481

PM7_COSMO_Area_square_ang 606.56

PM7_COSMO_Volue_cubic_ang 841.75

PM7_Electron_Affinity_ev 0.481

PM7_Ionization_Energy_ev 8.861

PM7_Energy_Gap_ev 8.38

PM7_Global_Hardness_ev 4.19

PM7_Global_Softness_ev 0.2386634844868735

PM7_Chemical_Potential_ev -4.671

PM7_Electronigativity_ev 4.671

PM7_Back_Donation_Energy_ev -1.0475

PM7_Electrophilicity_ev 2.6036087112171837

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

SMILES c1cc(ccc1C)COc2cc3c(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

Canonical_SMILES Cc1ccc(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/C42H50O7/c1-20(2)26-28-24(47-19-23-16-14-22(5)15-17-23)18-25-29(32(28)49-36-31(26)34(44)40(8,9)38(46)42(36,12)13)27(21(3)4)30-33(43)39(6,7)37(45)41(10,11)35(30)48-25/h14-18,20-21,26-27H,19H2,1-13H3

InChI_3D 1S/C42H50O7/c1-20(2)26-28-24(47-19-23-16-14-22(5)15-17-23)18-25-29(32(28)49-36-31(26)34(44)40(8,9)38(46)42(36,12)13)27(21(3)4)30-33(43)39(6,7)37(45)41(10,11)35(30)48-25/h14-18,20-21,26-27H,19H2,1-13H3/t26-,27+/m0/s1

AuxInfo 1/0/N:38,39,36,37,27,32,33,34,35,28,29,30,31,1,2,3,4,5,40,42,41,8,9,12,10,22,21,7,6,13,14,11,17,18,15,16,19,20,25,26,23,24,43,44,45,46,49,47,48/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;s3d4;d5s6;d6s7;s5d7;;;d13;d14;s13;s14;;;s6s13;s7s14;s15s19;s16s20;s17s19;s18s20;s8;s23;s23;s24;s24;s25;s25;s26;s26;;;;;s9;s21s36s37;s22s38s39;d17;d18;d19;d20;s10s15;s11s16;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:6.9789,-3.9816,0;5.2439,-3.992,0;6.9728,-2.9764,0;5.2378,-2.9869,0;4.3505,-.4883,0;3.4715,1.0189,0;5.2146,1.0284,0;6.1144,-4.4843,0;6.1023,-2.4739,0;3.4759,.0101,0;4.3366,1.5272,0;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;6.1204,-5.4843,0;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;6.0962,-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;6.0902,-.474,0;7.413,-4.2296,0;4.8128,-4.2453,0;7.4051,-2.7251,0;4.8026,-2.7407,0;4.3533,-.9883,0;2.9201,1.899,0;6.2575,1.0705,0;5.6204,-5.4873,0;6.6204,-5.4813,0;6.1234,-5.9843,0;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;6.5962,-1.4709,0;5.5963,-1.477,0;1.0879,2.5258,0;7.7142,2.3464,0;

Duplicates CHEMBL5195066

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195066.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195066.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195066.sdf

Formula	C₄₂H₅₀O₇
MW	666.85
InChIKey	CBUQFPPVYYOSAE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	99
Number_Heavy_Atoms	49
Number_Rings	6
Number_Bonds	104
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	8
logP	8.7546
PSA	95.97
MR	191.027
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-268.97378
PM7_Total_Energy_ev	-7901.48222
PM7_Electronic_Energy_ev	-97333.1485
PM7_Dipole_Debye	3.41715
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.861
PM7_LUMO_Energy_ev	-0.481
PM7_COSMO_Area_square_ang	606.56
PM7_COSMO_Volue_cubic_ang	841.75
PM7_Electron_Affinity_ev	0.481
PM7_Ionization_Energy_ev	8.861
PM7_Energy_Gap_ev	8.38
PM7_Global_Hardness_ev	4.19
PM7_Global_Softness_ev	0.2386634844868735
PM7_Chemical_Potential_ev	-4.671
PM7_Electronigativity_ev	4.671
PM7_Back_Donation_Energy_ev	-1.0475
PM7_Electrophilicity_ev	2.6036087112171837
OPENEYE_Name	(8~{S},14~{R})-8,14-diisopropyl-2,2,4,4,10,10,12,12-octamethyl-7-(p-tolylmethoxy)-8,14-dihydrochromeno[2,3-a]xanthene-1,3,9,11-tetrone
SMILES	c1cc(ccc1C)COc2cc3c(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
Canonical_SMILES	Cc1ccc(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/C42H50O7/c1-20(2)26-28-24(47-19-23-16-14-22(5)15-17-23)18-25-29(32(28)49-36-31(26)34(44)40(8,9)38(46)42(36,12)13)27(21(3)4)30-33(43)39(6,7)37(45)41(10,11)35(30)48-25/h14-18,20-21,26-27H,19H2,1-13H3
InChI_3D	1S/C42H50O7/c1-20(2)26-28-24(47-19-23-16-14-22(5)15-17-23)18-25-29(32(28)49-36-31(26)34(44)40(8,9)38(46)42(36,12)13)27(21(3)4)30-33(43)39(6,7)37(45)41(10,11)35(30)48-25/h14-18,20-21,26-27H,19H2,1-13H3/t26-,27+/m0/s1
AuxInfo	1/0/N:38,39,36,37,27,32,33,34,35,28,29,30,31,1,2,3,4,5,40,42,41,8,9,12,10,22,21,7,6,13,14,11,17,18,15,16,19,20,25,26,23,24,43,44,45,46,49,47,48/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;s3d4;d5s6;d6s7;s5d7;;;d13;d14;s13;s14;;;s6s13;s7s14;s15s19;s16s20;s17s19;s18s20;s8;s23;s23;s24;s24;s25;s25;s26;s26;;;;;s9;s21s36s37;s22s38s39;d17;d18;d19;d20;s10s15;s11s16;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:6.9789,-3.9816,0;5.2439,-3.992,0;6.9728,-2.9764,0;5.2378,-2.9869,0;4.3505,-.4883,0;3.4715,1.0189,0;5.2146,1.0284,0;6.1144,-4.4843,0;6.1023,-2.4739,0;3.4759,.0101,0;4.3366,1.5272,0;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;6.1204,-5.4843,0;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;6.0962,-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;6.0902,-.474,0;7.413,-4.2296,0;4.8128,-4.2453,0;7.4051,-2.7251,0;4.8026,-2.7407,0;4.3533,-.9883,0;2.9201,1.899,0;6.2575,1.0705,0;5.6204,-5.4873,0;6.6204,-5.4813,0;6.1234,-5.9843,0;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;6.5962,-1.4709,0;5.5963,-1.477,0;1.0879,2.5258,0;7.7142,2.3464,0;
Duplicates	CHEMBL5195066
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195066.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195066.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195066.sdf