CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185776_s0 (100370)

Formula C₄₂H₃₈O₉

MW 686.76

InChIKey VIDHFKRYBXNWLN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 51

Number_Rings 8

Number_Bonds 96

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.85

logP 8.2206

PSA 134.91

MR 190.703

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -260.23889

PM7_Total_Energy_ev -8328.38588

PM7_Electronic_Energy_ev -94869.07393

PM7_Dipole_Debye 2.63951

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.035

PM7_LUMO_Energy_ev -0.587

PM7_COSMO_Area_square_ang 634.21

PM7_COSMO_Volue_cubic_ang 798.25

PM7_Electron_Affinity_ev 0.587

PM7_Ionization_Energy_ev 9.035

PM7_Energy_Gap_ev 8.448

PM7_Global_Hardness_ev 4.224

PM7_Global_Softness_ev 0.23674242424242425

PM7_Chemical_Potential_ev -4.811

PM7_Electronigativity_ev 4.811

PM7_Back_Donation_Energy_ev -1.056

PM7_Electrophilicity_ev 2.7397870501893937

OPENEYE_Name (4~{R},12~{R},13~{S},14~{S},16~{S},18~{S})-4,12,14-tris(4-hydroxyphenyl)-16-[2-(4-hydroxyphenyl)ethyl]-8-methoxy-3,11,15-trioxatetracyclo[8.8.0.0^{2,7}.0^{13,18}]octadeca-1,7,9-trien-6-one

SMILES c1cc(ccc1C2CC(=O)c3c(c4c(cc3OC)OC(C5C4CC(OC5c6ccc(cc6)O)CCc7ccc(cc7)O)c8ccc(cc8)O)O2)O

Canonical_SMILES COc1cc2O[C@@H](c3ccc(cc3)O)[C@H]3[C@@H](c2c2c1C(=O)C[C@@H](O2)c1ccc(cc1)O)C[C@@H](O[C@@H]3c1ccc(cc1)O)CCc1ccc(cc1)O

InChI 1/C42H38O9/c1-48-35-22-36-37(42-39(35)33(47)21-34(50-42)24-5-13-28(44)14-6-24)32-20-31(19-4-23-2-11-27(43)12-3-23)49-40(25-7-15-29(45)16-8-25)38(32)41(51-36)26-9-17-30(46)18-10-26/h2-3,5-18,22,31-32,34,38,40-41,43-46H,4,19-21H2,1H3

InChI_3D 1S/C42H38O9/c1-48-35-22-36-37(42-39(35)33(47)21-34(50-42)24-5-13-28(44)14-6-24)32-20-31(19-4-23-2-11-27(43)12-3-23)49-40(25-7-15-29(45)16-8-25)38(32)41(51-36)26-9-17-30(46)18-10-26/h2-3,5-18,22,31-32,34,38,40-41,43-46H,4,19-21H2,1H3/t31-,32+,34+,38-,40+,41-/m0/s1

AuxInfo 1/0/N:40,7,8,41,1,2,5,6,3,4,15,16,9,10,13,14,11,12,42,33,32,17,23,19,21,20,29,26,28,27,39,34,31,35,30,24,22,38,18,37,36,25,50,47,49,48,43,51,46,45,44/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;d1;s2;d3;s4;d5;s6;d7;s8;;;s1d2;s3d4;s5d6;;s7d8;d17s22;s18d22;s9d10;s11d12;s13d14;s15d16;s17d18;s18;s31;;s22s33;s19s32;s20;s21;s34s36s37;s33;;s23;s39s41;d31;s24s36;s25s35;s37s39;s26;s27;s28;s29;s30s40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s32;s32;s33;s33;s34;s35;s36;s37;s38;s39;s40;s40;s40;s41;s41;s42;s42;s47;s48;s49;s50;/rC:.0751,-2.7821,0;-1.2476,-1.6592,0;4.0876,4.1983,0;5.7137,3.5932,0;6.5594,-.1569,0;6.8767,1.5488,0;7.7168,-3.2766,0;6.376,-4.3776,0;-.5755,-3.5484,0;-1.8981,-2.4255,0;4.4382,5.1404,0;6.0643,4.5353,0;7.5476,-.3408,0;7.865,1.365,0;8.3547,-4.0534,0;7.0139,-5.1545,0;1.7549,3.0153,0;.8764,1.5003,0;-.2643,-1.8414,0;4.7272,3.4295,0;6.2289,.787,0;2.6227,1.4899,0;6.7307,-3.4426,0;2.6287,2.5026,0;1.7447,.9932,0;-1.5654,-3.374,0;5.4283,5.3137,0;8.2054,.4192,0;8.0065,-4.9963,0;.8816,2.5114,0;.0079,1.0047,0;;3.4799,-.0271,0;3.4895,.9812,0;.8683,-.5073,0;4.3784,2.4923,0;5.2458,.9699,0;4.3726,1.4797,0;4.3509,-.5445,0;.0196,4.0137,0;6.0961,-2.6698,0;5.4615,-1.897,0;-.8549,1.5103,0;3.5038,3.0065,0;1.7444,-.0096,0;5.2339,-.0461,0;-2.2126,-4.1363,0;5.777,6.2509,0;9.1885,.2363,0;8.6411,-5.7692,0;.0169,3.0137,0;.5671,-2.871,0;-1.4152,-1.1881,0;3.5947,4.1143,0;6.0318,3.2075,0;6.2338,-.5364,0;6.7095,2.02,0;7.8921,-2.8083,0;5.8825,-4.4585,0;-.4058,-4.0187,0;-2.3898,-2.3344,0;4.1184,5.5248,0;6.5575,4.6172,0;7.7128,-.8127,0;8.1888,1.7459,0;8.8478,-3.9704,0;6.8365,-5.622,0;1.7567,3.5153,0;-.1739,-.4688,0;-.4918,.0902,0;3.3035,-.495,0;2.9884,.0649,0;3.4937,1.4812,0;1.1872,-.8924,0;4.8702,2.4023,0;5.4202,1.4385,0;4.369,.9797,0;4.0251,-.9238,0;.5196,4.0124,0;-.4804,4.0151,0;.021,4.5137,0;5.7097,-2.9871,0;6.4825,-2.3525,0;5.8479,-1.5797,0;5.075,-2.2143,0;-2.0443,-4.6071,0;5.4584,6.6362,0;9.3551,-.2351,0;9.1344,-5.6876,0;

Duplicates ChEBI185776_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185776_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185776_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185776_s0.sdf

Formula	C₄₂H₃₈O₉
MW	686.76
InChIKey	VIDHFKRYBXNWLN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	51
Number_Rings	8
Number_Bonds	96
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.85
logP	8.2206
PSA	134.91
MR	190.703
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-260.23889
PM7_Total_Energy_ev	-8328.38588
PM7_Electronic_Energy_ev	-94869.07393
PM7_Dipole_Debye	2.63951
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.035
PM7_LUMO_Energy_ev	-0.587
PM7_COSMO_Area_square_ang	634.21
PM7_COSMO_Volue_cubic_ang	798.25
PM7_Electron_Affinity_ev	0.587
PM7_Ionization_Energy_ev	9.035
PM7_Energy_Gap_ev	8.448
PM7_Global_Hardness_ev	4.224
PM7_Global_Softness_ev	0.23674242424242425
PM7_Chemical_Potential_ev	-4.811
PM7_Electronigativity_ev	4.811
PM7_Back_Donation_Energy_ev	-1.056
PM7_Electrophilicity_ev	2.7397870501893937
OPENEYE_Name	(4~{R},12~{R},13~{S},14~{S},16~{S},18~{S})-4,12,14-tris(4-hydroxyphenyl)-16-[2-(4-hydroxyphenyl)ethyl]-8-methoxy-3,11,15-trioxatetracyclo[8.8.0.0^{2,7}.0^{13,18}]octadeca-1,7,9-trien-6-one
SMILES	c1cc(ccc1C2CC(=O)c3c(c4c(cc3OC)OC(C5C4CC(OC5c6ccc(cc6)O)CCc7ccc(cc7)O)c8ccc(cc8)O)O2)O
Canonical_SMILES	COc1cc2O[C@@H](c3ccc(cc3)O)[C@H]3[C@@H](c2c2c1C(=O)C[C@@H](O2)c1ccc(cc1)O)C[C@@H](O[C@@H]3c1ccc(cc1)O)CCc1ccc(cc1)O
InChI	1/C42H38O9/c1-48-35-22-36-37(42-39(35)33(47)21-34(50-42)24-5-13-28(44)14-6-24)32-20-31(19-4-23-2-11-27(43)12-3-23)49-40(25-7-15-29(45)16-8-25)38(32)41(51-36)26-9-17-30(46)18-10-26/h2-3,5-18,22,31-32,34,38,40-41,43-46H,4,19-21H2,1H3
InChI_3D	1S/C42H38O9/c1-48-35-22-36-37(42-39(35)33(47)21-34(50-42)24-5-13-28(44)14-6-24)32-20-31(19-4-23-2-11-27(43)12-3-23)49-40(25-7-15-29(45)16-8-25)38(32)41(51-36)26-9-17-30(46)18-10-26/h2-3,5-18,22,31-32,34,38,40-41,43-46H,4,19-21H2,1H3/t31-,32+,34+,38-,40+,41-/m0/s1
AuxInfo	1/0/N:40,7,8,41,1,2,5,6,3,4,15,16,9,10,13,14,11,12,42,33,32,17,23,19,21,20,29,26,28,27,39,34,31,35,30,24,22,38,18,37,36,25,50,47,49,48,43,51,46,45,44/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;d1;s2;d3;s4;d5;s6;d7;s8;;;s1d2;s3d4;s5d6;;s7d8;d17s22;s18d22;s9d10;s11d12;s13d14;s15d16;s17d18;s18;s31;;s22s33;s19s32;s20;s21;s34s36s37;s33;;s23;s39s41;d31;s24s36;s25s35;s37s39;s26;s27;s28;s29;s30s40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s32;s32;s33;s33;s34;s35;s36;s37;s38;s39;s40;s40;s40;s41;s41;s42;s42;s47;s48;s49;s50;/rC:.0751,-2.7821,0;-1.2476,-1.6592,0;4.0876,4.1983,0;5.7137,3.5932,0;6.5594,-.1569,0;6.8767,1.5488,0;7.7168,-3.2766,0;6.376,-4.3776,0;-.5755,-3.5484,0;-1.8981,-2.4255,0;4.4382,5.1404,0;6.0643,4.5353,0;7.5476,-.3408,0;7.865,1.365,0;8.3547,-4.0534,0;7.0139,-5.1545,0;1.7549,3.0153,0;.8764,1.5003,0;-.2643,-1.8414,0;4.7272,3.4295,0;6.2289,.787,0;2.6227,1.4899,0;6.7307,-3.4426,0;2.6287,2.5026,0;1.7447,.9932,0;-1.5654,-3.374,0;5.4283,5.3137,0;8.2054,.4192,0;8.0065,-4.9963,0;.8816,2.5114,0;.0079,1.0047,0;;3.4799,-.0271,0;3.4895,.9812,0;.8683,-.5073,0;4.3784,2.4923,0;5.2458,.9699,0;4.3726,1.4797,0;4.3509,-.5445,0;.0196,4.0137,0;6.0961,-2.6698,0;5.4615,-1.897,0;-.8549,1.5103,0;3.5038,3.0065,0;1.7444,-.0096,0;5.2339,-.0461,0;-2.2126,-4.1363,0;5.777,6.2509,0;9.1885,.2363,0;8.6411,-5.7692,0;.0169,3.0137,0;.5671,-2.871,0;-1.4152,-1.1881,0;3.5947,4.1143,0;6.0318,3.2075,0;6.2338,-.5364,0;6.7095,2.02,0;7.8921,-2.8083,0;5.8825,-4.4585,0;-.4058,-4.0187,0;-2.3898,-2.3344,0;4.1184,5.5248,0;6.5575,4.6172,0;7.7128,-.8127,0;8.1888,1.7459,0;8.8478,-3.9704,0;6.8365,-5.622,0;1.7567,3.5153,0;-.1739,-.4688,0;-.4918,.0902,0;3.3035,-.495,0;2.9884,.0649,0;3.4937,1.4812,0;1.1872,-.8924,0;4.8702,2.4023,0;5.4202,1.4385,0;4.369,.9797,0;4.0251,-.9238,0;.5196,4.0124,0;-.4804,4.0151,0;.021,4.5137,0;5.7097,-2.9871,0;6.4825,-2.3525,0;5.8479,-1.5797,0;5.075,-2.2143,0;-2.0443,-4.6071,0;5.4584,6.6362,0;9.3551,-.2351,0;9.1344,-5.6876,0;
Duplicates	ChEBI185776_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185776_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185776_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185776_s0.sdf