CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187487 (2529408)

Formula C₃₉H₅₀O₉

MW 662.82

InChIKey BDYIVOHBDCGAAE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 98

Number_Heavy_Atoms 48

Number_Rings 6

Number_Bonds 103

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 9

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 6.1

logP 7.009

PSA 114.43

MR 180.858

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -363.51977

PM7_Total_Energy_ev -8123.37756

PM7_Electronic_Energy_ev -97570.38213

PM7_Dipole_Debye 4.25623

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.837

PM7_LUMO_Energy_ev -0.455

PM7_COSMO_Area_square_ang 596.52

PM7_COSMO_Volue_cubic_ang 828.81

PM7_Electron_Affinity_ev 0.455

PM7_Ionization_Energy_ev 8.837

PM7_Energy_Gap_ev 8.382

PM7_Global_Hardness_ev 4.191

PM7_Global_Softness_ev 0.23860653781913624

PM7_Chemical_Potential_ev -4.646

PM7_Electronigativity_ev 4.646

PM7_Back_Donation_Energy_ev -1.04775

PM7_Electrophilicity_ev 2.5751987592460033

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

SMILES c1c2c(c3c(c1OCCC4OCCO4)C(C5=C(O3)C(C(=O)C(C5=O)(C)C)(C)C)C(C)C)C(C6=C(O2)C(C(=O)C(C6=O)(C)C)(C)C)C(C)C

Canonical_SMILES CC([C@H]1c2c(OCCC3OCCO3)cc3c(c2OC2=C1C(=O)C(C(=O)C2(C)C)(C)C)[C@@H](C(C)C)C1=C(O3)C(C)(C)C(=O)C(C1=O)(C)C)C

InChI 1/C39H50O9/c1-18(2)23-25-20(44-14-13-22-45-15-16-46-22)17-21-26(29(25)48-33-28(23)31(41)37(7,8)35(43)39(33,11)12)24(19(3)4)27-30(40)36(5,6)34(42)38(9,10)32(27)47-21/h17-19,22-24H,13-16H2,1-12H3

InChI_3D 1S/C39H50O9/c1-18(2)23-25-20(44-14-13-22-45-15-16-46-22)17-21-26(29(25)48-33-28(23)31(41)37(7,8)35(43)39(33,11)12)24(19(3)4)27-30(40)36(5,6)34(42)38(9,10)32(27)47-21/h17-19,22-24H,13-16H2,1-12H3/t23-,24+/m0/s1

AuxInfo 1/0/N:34,35,32,33,28,29,30,31,24,25,26,27,36,37,15,16,1,39,38,6,4,19,18,17,3,2,7,8,5,11,12,9,10,13,14,22,23,20,21,40,41,42,43,48,46,47,44,45/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(45,46)/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;d2s3;s1d3;;;d7;d8;s7;s8;;;;s15;s2s7;s3s8;;s9s13;s10s14;s11s13;s12s14;s20;s20;s21;s21;s22;s22;s23;s23;;;;;s19;s36;s17s32s33;s18s34s35;d11;d12;d13;d14;s4s9;s5s10;s15s19;s16s19;s6s37;s1;s15;s15;s16;s16;s17;s18;s19;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;s37;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;6.7815,-5.7015,0;7.5195,-5.0267,0;2.6009,1.5142,0;6.083,1.5391,0;6.1128,-4.2239,0;.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;6.1023,-2.4739,0;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;5.9117,-5.2051,0;7.1112,-4.1135,0;6.0902,-.474,0;4.3533,-.9883,0;6.49,-6.1077,0;7.1553,-6.0335,0;7.8156,-5.4295,0;7.9516,-4.7751,0;2.9201,1.899,0;6.2575,1.0705,0;5.6152,-4.175,0;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;6.6023,-2.4709,0;5.6023,-2.4769,0;6.5962,-1.4709,0;5.5963,-1.477,0;1.0879,2.5258,0;7.7142,2.3464,0;

Duplicates CHEMBL5187487

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187487.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187487.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187487.sdf

Formula	C₃₉H₅₀O₉
MW	662.82
InChIKey	BDYIVOHBDCGAAE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	98
Number_Heavy_Atoms	48
Number_Rings	6
Number_Bonds	103
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	9
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	6.1
logP	7.009
PSA	114.43
MR	180.858
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-363.51977
PM7_Total_Energy_ev	-8123.37756
PM7_Electronic_Energy_ev	-97570.38213
PM7_Dipole_Debye	4.25623
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.837
PM7_LUMO_Energy_ev	-0.455
PM7_COSMO_Area_square_ang	596.52
PM7_COSMO_Volue_cubic_ang	828.81
PM7_Electron_Affinity_ev	0.455
PM7_Ionization_Energy_ev	8.837
PM7_Energy_Gap_ev	8.382
PM7_Global_Hardness_ev	4.191
PM7_Global_Softness_ev	0.23860653781913624
PM7_Chemical_Potential_ev	-4.646
PM7_Electronigativity_ev	4.646
PM7_Back_Donation_Energy_ev	-1.04775
PM7_Electrophilicity_ev	2.5751987592460033
OPENEYE_Name	(8~{S},14~{R})-7-[2-(1,3-dioxolan-2-yl)ethoxy]-8,14-diisopropyl-2,2,4,4,10,10,12,12-octamethyl-8,14-dihydrochromeno[2,3-a]xanthene-1,3,9,11-tetrone
SMILES	c1c2c(c3c(c1OCCC4OCCO4)C(C5=C(O3)C(C(=O)C(C5=O)(C)C)(C)C)C(C)C)C(C6=C(O2)C(C(=O)C(C6=O)(C)C)(C)C)C(C)C
Canonical_SMILES	CC([C@H]1c2c(OCCC3OCCO3)cc3c(c2OC2=C1C(=O)C(C(=O)C2(C)C)(C)C)[C@@H](C(C)C)C1=C(O3)C(C)(C)C(=O)C(C1=O)(C)C)C
InChI	1/C39H50O9/c1-18(2)23-25-20(44-14-13-22-45-15-16-46-22)17-21-26(29(25)48-33-28(23)31(41)37(7,8)35(43)39(33,11)12)24(19(3)4)27-30(40)36(5,6)34(42)38(9,10)32(27)47-21/h17-19,22-24H,13-16H2,1-12H3
InChI_3D	1S/C39H50O9/c1-18(2)23-25-20(44-14-13-22-45-15-16-46-22)17-21-26(29(25)48-33-28(23)31(41)37(7,8)35(43)39(33,11)12)24(19(3)4)27-30(40)36(5,6)34(42)38(9,10)32(27)47-21/h17-19,22-24H,13-16H2,1-12H3/t23-,24+/m0/s1
AuxInfo	1/0/N:34,35,32,33,28,29,30,31,24,25,26,27,36,37,15,16,1,39,38,6,4,19,18,17,3,2,7,8,5,11,12,9,10,13,14,22,23,20,21,40,41,42,43,48,46,47,44,45/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(45,46)/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;d2s3;s1d3;;;d7;d8;s7;s8;;;;s15;s2s7;s3s8;;s9s13;s10s14;s11s13;s12s14;s20;s20;s21;s21;s22;s22;s23;s23;;;;;s19;s36;s17s32s33;s18s34s35;d11;d12;d13;d14;s4s9;s5s10;s15s19;s16s19;s6s37;s1;s15;s15;s16;s16;s17;s18;s19;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;s37;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;6.7815,-5.7015,0;7.5195,-5.0267,0;2.6009,1.5142,0;6.083,1.5391,0;6.1128,-4.2239,0;.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;6.1023,-2.4739,0;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;5.9117,-5.2051,0;7.1112,-4.1135,0;6.0902,-.474,0;4.3533,-.9883,0;6.49,-6.1077,0;7.1553,-6.0335,0;7.8156,-5.4295,0;7.9516,-4.7751,0;2.9201,1.899,0;6.2575,1.0705,0;5.6152,-4.175,0;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;6.6023,-2.4709,0;5.6023,-2.4769,0;6.5962,-1.4709,0;5.5963,-1.477,0;1.0879,2.5258,0;7.7142,2.3464,0;
Duplicates	CHEMBL5187487
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187487.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187487.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187487.sdf