CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191896 (2534235)

Formula C₃₉H₅₀O₈

MW 646.82

InChIKey WNADCLXGDKXCND-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 97

Number_Heavy_Atoms 47

Number_Rings 5

Number_Bonds 101

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 6.65

logP 7.7145

PSA 113.04

MR 181.382

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -335.78582

PM7_Total_Energy_ev -7828.51531

PM7_Electronic_Energy_ev -97650.80985

PM7_Dipole_Debye 0.79698

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.159

PM7_LUMO_Energy_ev -0.709

PM7_COSMO_Area_square_ang 560.44

PM7_COSMO_Volue_cubic_ang 827.34

PM7_Electron_Affinity_ev 0.709

PM7_Ionization_Energy_ev 9.159

PM7_Energy_Gap_ev 8.45

PM7_Global_Hardness_ev 4.225

PM7_Global_Softness_ev 0.23668639053254437

PM7_Chemical_Potential_ev -4.934

PM7_Electronigativity_ev 4.934

PM7_Back_Donation_Energy_ev -1.05625

PM7_Electrophilicity_ev 2.880988875739645

OPENEYE_Name (8~{R},14~{R})-8,14-diisopropyl-7-methoxy-2,2,4,4,10,10,12,12-octamethyl-6-(2-methylpropanoyl)-8,14-dihydrochromeno[2,3-a]xanthene-1,3,9,11-tetrone

SMILES c1(c2c(c3c(c1OC)C(C4=C(O3)C(C(=O)C(C4=O)(C)C)(C)C)C(C)C)C(C5=C(O2)C(C(=O)C(C5=O)(C)C)(C)C)C(C)C)C(=O)C(C)C

Canonical_SMILES COc1c2c(OC3=C([C@@H]2C(C)C)C(=O)C(C(=O)C3(C)C)(C)C)c2c(c1C(=O)C(C)C)OC1=C([C@@H]2C(C)C)C(=O)C(C(=O)C1(C)C)(C)C

InChI 1/C39H50O8/c1-16(2)19-21-27(45-15)25(26(40)18(5)6)29-22(28(21)46-32-23(19)30(41)36(7,8)34(43)38(32,11)12)20(17(3)4)24-31(42)37(9,10)35(44)39(13,14)33(24)47-29/h16-20H,1-15H3

InChI_3D 1S/C39H50O8/c1-16(2)19-21-27(45-15)25(26(40)18(5)6)29-22(28(21)46-32-23(19)30(41)36(7,8)34(43)38(32,11)12)20(17(3)4)24-31(42)37(9,10)35(44)39(13,14)33(24)47-29/h16-20H,1-15H3/t19-,20-/m1/s1

AuxInfo 1/0/N:34,35,32,33,30,31,28,29,26,27,24,25,22,23,36,39,38,37,17,16,3,2,8,7,1,15,6,5,4,12,11,10,9,14,13,21,20,19,18,44,41,40,43,42,47,46,45/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;d2s3;s1d3;;;d7;d8;s7;s8;;;s1;s2s7;s3s8;s9s13;s10s14;s11s13;s12s14;s18;s18;s19;s19;s20;s20;s21;s21;;;;;;;;s15s30s31;s16s32s33;s17s34s35;d11;d12;d13;d14;d15;s4s9;s5s10;s6s36;s16;s17;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;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;s38;s39;/rC:4.3505,-.4883,0;3.4715,1.0189,0;5.2146,1.0284,0;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;4.3602,-2.2383,0;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;1.5145,-1.2661,0;-.2536,-1.8444,0;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;4.0018,-3.6063,0;2.6338,-3.2479,0;2.2322,3.4957,0;.8227,3.612,0;7.9846,.871,0;8.7879,2.0348,0;6.0962,-1.474,0;3.497,-2.7431,0;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;5.229,-2.7334,0;2.6079,-.4947,0;4.3265,2.5314,0;6.0902,-.474,0;2.9201,1.899,0;6.2575,1.0705,0;1.8965,-.9435,0;1.1325,-1.5887,0;1.8371,-1.6481,0;.1299,-2.1652,0;-.5744,-2.2279,0;-.6371,-1.5235,0;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;3.5702,-3.8587,0;4.4334,-3.3539,0;4.2542,-4.0379,0;2.3814,-2.8163,0;2.8862,-3.6795,0;2.2022,-3.5003,0;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;5.5963,-1.477,0;6.5962,-1.4709,0;6.0993,-1.9739,0;3.2446,-2.3115,0;1.0879,2.5258,0;7.7142,2.3464,0;

Duplicates CHEMBL5191896;CHEMBL5193479

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191896.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191896.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191896.sdf

Formula	C₃₉H₅₀O₈
MW	646.82
InChIKey	WNADCLXGDKXCND-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	97
Number_Heavy_Atoms	47
Number_Rings	5
Number_Bonds	101
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	6.65
logP	7.7145
PSA	113.04
MR	181.382
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-335.78582
PM7_Total_Energy_ev	-7828.51531
PM7_Electronic_Energy_ev	-97650.80985
PM7_Dipole_Debye	0.79698
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.159
PM7_LUMO_Energy_ev	-0.709
PM7_COSMO_Area_square_ang	560.44
PM7_COSMO_Volue_cubic_ang	827.34
PM7_Electron_Affinity_ev	0.709
PM7_Ionization_Energy_ev	9.159
PM7_Energy_Gap_ev	8.45
PM7_Global_Hardness_ev	4.225
PM7_Global_Softness_ev	0.23668639053254437
PM7_Chemical_Potential_ev	-4.934
PM7_Electronigativity_ev	4.934
PM7_Back_Donation_Energy_ev	-1.05625
PM7_Electrophilicity_ev	2.880988875739645
OPENEYE_Name	(8~{R},14~{R})-8,14-diisopropyl-7-methoxy-2,2,4,4,10,10,12,12-octamethyl-6-(2-methylpropanoyl)-8,14-dihydrochromeno[2,3-a]xanthene-1,3,9,11-tetrone
SMILES	c1(c2c(c3c(c1OC)C(C4=C(O3)C(C(=O)C(C4=O)(C)C)(C)C)C(C)C)C(C5=C(O2)C(C(=O)C(C5=O)(C)C)(C)C)C(C)C)C(=O)C(C)C
Canonical_SMILES	COc1c2c(OC3=C([C@@H]2C(C)C)C(=O)C(C(=O)C3(C)C)(C)C)c2c(c1C(=O)C(C)C)OC1=C([C@@H]2C(C)C)C(=O)C(C(=O)C1(C)C)(C)C
InChI	1/C39H50O8/c1-16(2)19-21-27(45-15)25(26(40)18(5)6)29-22(28(21)46-32-23(19)30(41)36(7,8)34(43)38(32,11)12)20(17(3)4)24-31(42)37(9,10)35(44)39(13,14)33(24)47-29/h16-20H,1-15H3
InChI_3D	1S/C39H50O8/c1-16(2)19-21-27(45-15)25(26(40)18(5)6)29-22(28(21)46-32-23(19)30(41)36(7,8)34(43)38(32,11)12)20(17(3)4)24-31(42)37(9,10)35(44)39(13,14)33(24)47-29/h16-20H,1-15H3/t19-,20-/m1/s1
AuxInfo	1/0/N:34,35,32,33,30,31,28,29,26,27,24,25,22,23,36,39,38,37,17,16,3,2,8,7,1,15,6,5,4,12,11,10,9,14,13,21,20,19,18,44,41,40,43,42,47,46,45/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;d2s3;s1d3;;;d7;d8;s7;s8;;;s1;s2s7;s3s8;s9s13;s10s14;s11s13;s12s14;s18;s18;s19;s19;s20;s20;s21;s21;;;;;;;;s15s30s31;s16s32s33;s17s34s35;d11;d12;d13;d14;d15;s4s9;s5s10;s6s36;s16;s17;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;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;s38;s39;/rC:4.3505,-.4883,0;3.4715,1.0189,0;5.2146,1.0284,0;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;4.3602,-2.2383,0;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;1.5145,-1.2661,0;-.2536,-1.8444,0;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;4.0018,-3.6063,0;2.6338,-3.2479,0;2.2322,3.4957,0;.8227,3.612,0;7.9846,.871,0;8.7879,2.0348,0;6.0962,-1.474,0;3.497,-2.7431,0;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;5.229,-2.7334,0;2.6079,-.4947,0;4.3265,2.5314,0;6.0902,-.474,0;2.9201,1.899,0;6.2575,1.0705,0;1.8965,-.9435,0;1.1325,-1.5887,0;1.8371,-1.6481,0;.1299,-2.1652,0;-.5744,-2.2279,0;-.6371,-1.5235,0;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;3.5702,-3.8587,0;4.4334,-3.3539,0;4.2542,-4.0379,0;2.3814,-2.8163,0;2.8862,-3.6795,0;2.2022,-3.5003,0;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;5.5963,-1.477,0;6.5962,-1.4709,0;6.0993,-1.9739,0;3.2446,-2.3115,0;1.0879,2.5258,0;7.7142,2.3464,0;
Duplicates	CHEMBL5191896;CHEMBL5193479
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191896.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191896.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191896.sdf