CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186569 (2528425)

Formula C₄₃H₅₂O₇

MW 680.88

InChIKey GBMJCOVGCYKJNX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 102

Number_Heavy_Atoms 50

Number_Rings 6

Number_Bonds 107

Rotat_Bonds 7

Unbranched_Chain 4

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 8.28

logP 8.8788

PSA 95.97

MR 195.675

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -272.14655

PM7_Total_Energy_ev -8051.34643

PM7_Electronic_Energy_ev -100235.26251

PM7_Dipole_Debye 3.14019

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.879

PM7_LUMO_Energy_ev -0.497

PM7_COSMO_Area_square_ang 623.51

PM7_COSMO_Volue_cubic_ang 871.16

PM7_Electron_Affinity_ev 0.497

PM7_Ionization_Energy_ev 8.879

PM7_Energy_Gap_ev 8.382

PM7_Global_Hardness_ev 4.191

PM7_Global_Softness_ev 0.23860653781913624

PM7_Chemical_Potential_ev -4.688

PM7_Electronigativity_ev 4.688

PM7_Back_Donation_Energy_ev -1.04775

PM7_Electrophilicity_ev 2.6219689811500837

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

SMILES c1ccc(cc1)CCCOc2cc3c(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 CC([C@H]1c2c(OCCCc3ccccc3)cc3c(c2OC2=C1C(=O)C(C)(C)C(=O)C2(C)C)[C@@H](C(C)C)C1=C(O3)C(C)(C)C(=O)C(C1=O)(C)C)C

InChI 1/C43H52O7/c1-22(2)27-29-25(48-20-16-19-24-17-14-13-15-18-24)21-26-30(33(29)50-37-32(27)35(45)41(7,8)39(47)43(37,11)12)28(23(3)4)31-34(44)40(5,6)38(46)42(9,10)36(31)49-26/h13-15,17-18,21-23,27-28H,16,19-20H2,1-12H3

InChI_3D 1S/C43H52O7/c1-22(2)27-29-25(48-20-16-19-24-17-14-13-15-18-24)21-26-30(33(29)50-37-32(27)35(45)41(7,8)39(47)43(37,11)12)28(23(3)4)31-34(44)40(5,6)38(46)42(9,10)36(31)49-26/h13-15,17-18,21-23,27-28H,16,19-20H2,1-12H3/t27-,28+/m0/s1

AuxInfo 1/0/N:37,38,35,36,31,32,33,34,27,28,29,30,1,2,3,40,4,5,39,41,6,43,42,9,12,10,22,21,8,7,13,14,11,17,18,15,16,19,20,25,26,23,24,44,45,46,47,50,48,49/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(17,18)/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s7;d7s8;s6d8;;;d13;d14;s13;s14;;;s7s13;s8s14;s15s19;s16s20;s17s19;s18s20;s23;s23;s24;s24;s25;s25;s26;s26;;;;;s9;s39;s40;s21s35s36;s22s37s38;d17;d18;d19;d20;s10s15;s11s16;s12s41;s1;s2;s3;s4;s5;s6;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;s40;s40;s41;s41;s42;s43;/rC:6.1264,-6.4843,0;6.9909,-5.9815,0;5.2559,-5.992,0;6.9849,-4.9764,0;5.2499,-4.9868,0;4.3505,-.4883,0;3.4715,1.0189,0;5.2146,1.0284,0;6.1143,-4.4739,0;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;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;6.1083,-3.4739,0;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;6.0902,-.474,0;6.1294,-6.9843,0;7.4251,-6.2296,0;4.8248,-6.2452,0;7.4171,-4.725,0;4.8146,-4.7407,0;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;6.6083,-3.4709,0;5.6083,-3.4769,0;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 CHEMBL5186569

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186569.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186569.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186569.sdf

Formula	C₄₃H₅₂O₇
MW	680.88
InChIKey	GBMJCOVGCYKJNX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	102
Number_Heavy_Atoms	50
Number_Rings	6
Number_Bonds	107
Rotat_Bonds	7
Unbranched_Chain	4
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	8.28
logP	8.8788
PSA	95.97
MR	195.675
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-272.14655
PM7_Total_Energy_ev	-8051.34643
PM7_Electronic_Energy_ev	-100235.26251
PM7_Dipole_Debye	3.14019
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.879
PM7_LUMO_Energy_ev	-0.497
PM7_COSMO_Area_square_ang	623.51
PM7_COSMO_Volue_cubic_ang	871.16
PM7_Electron_Affinity_ev	0.497
PM7_Ionization_Energy_ev	8.879
PM7_Energy_Gap_ev	8.382
PM7_Global_Hardness_ev	4.191
PM7_Global_Softness_ev	0.23860653781913624
PM7_Chemical_Potential_ev	-4.688
PM7_Electronigativity_ev	4.688
PM7_Back_Donation_Energy_ev	-1.04775
PM7_Electrophilicity_ev	2.6219689811500837
OPENEYE_Name	(8~{S},14~{R})-8,14-diisopropyl-2,2,4,4,10,10,12,12-octamethyl-7-(3-phenylpropoxy)-8,14-dihydrochromeno[2,3-a]xanthene-1,3,9,11-tetrone
SMILES	c1ccc(cc1)CCCOc2cc3c(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	CC([C@H]1c2c(OCCCc3ccccc3)cc3c(c2OC2=C1C(=O)C(C)(C)C(=O)C2(C)C)[C@@H](C(C)C)C1=C(O3)C(C)(C)C(=O)C(C1=O)(C)C)C
InChI	1/C43H52O7/c1-22(2)27-29-25(48-20-16-19-24-17-14-13-15-18-24)21-26-30(33(29)50-37-32(27)35(45)41(7,8)39(47)43(37,11)12)28(23(3)4)31-34(44)40(5,6)38(46)42(9,10)36(31)49-26/h13-15,17-18,21-23,27-28H,16,19-20H2,1-12H3
InChI_3D	1S/C43H52O7/c1-22(2)27-29-25(48-20-16-19-24-17-14-13-15-18-24)21-26-30(33(29)50-37-32(27)35(45)41(7,8)39(47)43(37,11)12)28(23(3)4)31-34(44)40(5,6)38(46)42(9,10)36(31)49-26/h13-15,17-18,21-23,27-28H,16,19-20H2,1-12H3/t27-,28+/m0/s1
AuxInfo	1/0/N:37,38,35,36,31,32,33,34,27,28,29,30,1,2,3,40,4,5,39,41,6,43,42,9,12,10,22,21,8,7,13,14,11,17,18,15,16,19,20,25,26,23,24,44,45,46,47,50,48,49/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(17,18)/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s7;d7s8;s6d8;;;d13;d14;s13;s14;;;s7s13;s8s14;s15s19;s16s20;s17s19;s18s20;s23;s23;s24;s24;s25;s25;s26;s26;;;;;s9;s39;s40;s21s35s36;s22s37s38;d17;d18;d19;d20;s10s15;s11s16;s12s41;s1;s2;s3;s4;s5;s6;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;s40;s40;s41;s41;s42;s43;/rC:6.1264,-6.4843,0;6.9909,-5.9815,0;5.2559,-5.992,0;6.9849,-4.9764,0;5.2499,-4.9868,0;4.3505,-.4883,0;3.4715,1.0189,0;5.2146,1.0284,0;6.1143,-4.4739,0;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;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;6.1083,-3.4739,0;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;6.0902,-.474,0;6.1294,-6.9843,0;7.4251,-6.2296,0;4.8248,-6.2452,0;7.4171,-4.725,0;4.8146,-4.7407,0;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;6.6083,-3.4709,0;5.6083,-3.4769,0;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	CHEMBL5186569
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186569.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186569.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186569.sdf