CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3344 (1191)

Formula C₄₂H₃₂O₉

MW 680.71

InChIKey UXHSAOFTHSNXMK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 51

Number_Rings 9

Number_Bonds 91

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 9

HB_Donor 8

HB_Acceptor 8

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 2.85

logP 7.7554

PSA 171.07

MR 189.882

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -239.98759

PM7_Total_Energy_ev -8247.15568

PM7_Electronic_Energy_ev -96993.88666

PM7_Dipole_Debye 2.74628

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.953

PM7_LUMO_Energy_ev -0.283

PM7_COSMO_Area_square_ang 558.52

PM7_COSMO_Volue_cubic_ang 773.92

PM7_Electron_Affinity_ev 0.283

PM7_Ionization_Energy_ev 8.953

PM7_Energy_Gap_ev 8.67

PM7_Global_Hardness_ev 4.335

PM7_Global_Softness_ev 0.2306805074971165

PM7_Chemical_Potential_ev -4.618

PM7_Electronigativity_ev 4.618

PM7_Back_Donation_Energy_ev -1.08375

PM7_Electrophilicity_ev 2.459737485582468

OPENEYE_Name (2~{S},3~{R},10~{R},11~{R},18~{R},19~{R})-3,11,19-tris(4-hydroxyphenyl)-20-oxahexacyclo[16.6.1.0^{2,10}.0^{4,9}.0^{12,17}.0^{21,25}]pentacosa-1(24),4,6,8,12,14,16,21(25),22-nonaene-5,7,13,15,23-pentol

SMILES c1cc(ccc1C2c3c(cc(cc3O)O)C4c5c(cc(cc5OC4c6ccc(cc6)O)O)C7C2c8cc(cc(c8C7c9ccc(cc9)O)O)O)O

Canonical_SMILES Oc1ccc(cc1)[C@@H]1c2c(O)cc(cc2[C@H]2[C@@H](Oc3c2c([C@H]2[C@H]1c1cc(O)cc(c1[C@H]2c1ccc(cc1)O)O)cc(c3)O)c1ccc(cc1)O)O

InChI 1/C42H32O9/c43-22-7-1-19(2-8-22)34-36-28(13-25(46)16-31(36)49)39-35(20-3-9-23(44)10-4-20)37-29(14-26(47)17-32(37)50)41-38-30(40(34)39)15-27(48)18-33(38)51-42(41)21-5-11-24(45)12-6-21/h1-18,34-35,39-50H

InChI_3D 1S/C42H32O9/c43-22-7-1-19(2-8-22)34-36-28(13-25(46)16-31(36)49)39-35(20-3-9-23(44)10-4-20)37-29(14-26(47)17-32(37)50)41-38-30(40(34)39)15-27(48)18-33(38)51-42(41)21-5-11-24(45)12-6-21/h1-18,34-35,39-50H/t34-,35-,39+,40-,41-,42+/m1/s1

AuxInfo 1/0/N:3,4,1,2,5,6,9,10,7,8,11,12,15,13,14,18,17,16,20,19,21,30,29,31,34,33,32,24,22,23,36,35,28,38,37,27,26,25,41,40,39,42,45,44,46,49,48,47,51,50,43/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;s2;d3;s4;d5;s6;;;;;;;s1d2;s3d4;s5d6;d13;d14;d15;s23;s22;s24;s16d25;s7d8;s9d10;s11d12;s14d16;s13d17;s15d18;s17d26;s18d27;s19s26;s20s27;s22s25;s23s38;s24s37s40;s21s39;s28s42;s29;s30;s31;s32;s33;s34;s35;s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s37;s38;s39;s40;s41;s42;s44;s45;s46;s47;s48;s49;s50;s51;/rC:-.8675,.4975,0;.8675,.4975,0;2.0557,-5.5792,0;3.2825,-4.3524,0;-4.4825,-1.3939,0;-4.5733,-3.1265,0;-.8675,1.5027,0;.8675,1.5027,0;2.7664,-6.29,0;3.9933,-5.0632,0;-5.4863,-1.3413,0;-5.5771,-3.0739,0;-2.698,-.7412,0;-.366,-4.2979,0;2.1279,-1.0365,0;-2.0391,-4.7462,0;-1.832,.7588,0;3.474,-2.1266,0;;2.3173,-4.614,0;-4.0311,-2.2862,0;-1.832,-1.2412,0;-.6248,-3.332,0;1.4986,-1.8137,0;-1.5908,-3.0731,0;-.9659,-.7412,0;1.857,-2.7473,0;-2.2979,-3.7802,0;0,2.0104,0;3.7389,-6.0356,0;-6.0387,-2.181,0;-1.0731,-5.005,0;-2.698,.2588,0;3.1156,-1.193,0;-.9659,.2588,0;2.8447,-2.9037,0;0,-1,0;1.0799,-3.3766,0;-2.0908,-2.2071,0;.2412,-2.832,0;.5,-1.866,0;-3.0324,-2.3386,0;-3.1889,-3.3262,0;0,3.0104,0;4.446,-6.7427,0;-7.0374,-2.1287,0;-.8143,-5.9709,0;-3.564,.7588,0;3.745,-.4158,0;-.0999,.7588,0;3.4718,-4.5375,0;-1.3001,.2469,0;1.3001,.2469,0;1.5725,-5.7079,0;3.4112,-3.8692,0;-4.2096,-.9749,0;-4.3457,-3.5717,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.6356,-6.7726,0;4.4759,-4.9323,0;-5.712,-.8951,0;-5.8482,-3.494,0;-3.131,-.9912,0;.1169,-4.4273,0;1.9488,-.5698,0;-2.3926,-5.0997,0;-1.8319,1.2588,0;3.9678,-2.2048,0;.483,-.8706,0;.7652,-3.7652,0;-1.595,-2.1418,0;-.1555,-2.5276,0;.8147,-2.2546,0;-3.0586,-1.8392,0;-.433,3.2604,0;4.3166,-7.2257,0;-7.2643,-1.6832,0;-1.1679,-6.3245,0;-3.564,1.2588,0;4.2388,-.4941,0;-.0999,1.2588,0;3.1572,-4.926,0;

Duplicates ChEBI3344

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3344.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3344.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3344.sdf

Formula	C₄₂H₃₂O₉
MW	680.71
InChIKey	UXHSAOFTHSNXMK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	51
Number_Rings	9
Number_Bonds	91
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	9
HB_Donor	8
HB_Acceptor	8
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	2.85
logP	7.7554
PSA	171.07
MR	189.882
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-239.98759
PM7_Total_Energy_ev	-8247.15568
PM7_Electronic_Energy_ev	-96993.88666
PM7_Dipole_Debye	2.74628
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.953
PM7_LUMO_Energy_ev	-0.283
PM7_COSMO_Area_square_ang	558.52
PM7_COSMO_Volue_cubic_ang	773.92
PM7_Electron_Affinity_ev	0.283
PM7_Ionization_Energy_ev	8.953
PM7_Energy_Gap_ev	8.67
PM7_Global_Hardness_ev	4.335
PM7_Global_Softness_ev	0.2306805074971165
PM7_Chemical_Potential_ev	-4.618
PM7_Electronigativity_ev	4.618
PM7_Back_Donation_Energy_ev	-1.08375
PM7_Electrophilicity_ev	2.459737485582468
OPENEYE_Name	(2~{S},3~{R},10~{R},11~{R},18~{R},19~{R})-3,11,19-tris(4-hydroxyphenyl)-20-oxahexacyclo[16.6.1.0^{2,10}.0^{4,9}.0^{12,17}.0^{21,25}]pentacosa-1(24),4,6,8,12,14,16,21(25),22-nonaene-5,7,13,15,23-pentol
SMILES	c1cc(ccc1C2c3c(cc(cc3O)O)C4c5c(cc(cc5OC4c6ccc(cc6)O)O)C7C2c8cc(cc(c8C7c9ccc(cc9)O)O)O)O
Canonical_SMILES	Oc1ccc(cc1)[C@@H]1c2c(O)cc(cc2[C@H]2[C@@H](Oc3c2c([C@H]2[C@H]1c1cc(O)cc(c1[C@H]2c1ccc(cc1)O)O)cc(c3)O)c1ccc(cc1)O)O
InChI	1/C42H32O9/c43-22-7-1-19(2-8-22)34-36-28(13-25(46)16-31(36)49)39-35(20-3-9-23(44)10-4-20)37-29(14-26(47)17-32(37)50)41-38-30(40(34)39)15-27(48)18-33(38)51-42(41)21-5-11-24(45)12-6-21/h1-18,34-35,39-50H
InChI_3D	1S/C42H32O9/c43-22-7-1-19(2-8-22)34-36-28(13-25(46)16-31(36)49)39-35(20-3-9-23(44)10-4-20)37-29(14-26(47)17-32(37)50)41-38-30(40(34)39)15-27(48)18-33(38)51-42(41)21-5-11-24(45)12-6-21/h1-18,34-35,39-50H/t34-,35-,39+,40-,41-,42+/m1/s1
AuxInfo	1/0/N:3,4,1,2,5,6,9,10,7,8,11,12,15,13,14,18,17,16,20,19,21,30,29,31,34,33,32,24,22,23,36,35,28,38,37,27,26,25,41,40,39,42,45,44,46,49,48,47,51,50,43/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;s2;d3;s4;d5;s6;;;;;;;s1d2;s3d4;s5d6;d13;d14;d15;s23;s22;s24;s16d25;s7d8;s9d10;s11d12;s14d16;s13d17;s15d18;s17d26;s18d27;s19s26;s20s27;s22s25;s23s38;s24s37s40;s21s39;s28s42;s29;s30;s31;s32;s33;s34;s35;s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s37;s38;s39;s40;s41;s42;s44;s45;s46;s47;s48;s49;s50;s51;/rC:-.8675,.4975,0;.8675,.4975,0;2.0557,-5.5792,0;3.2825,-4.3524,0;-4.4825,-1.3939,0;-4.5733,-3.1265,0;-.8675,1.5027,0;.8675,1.5027,0;2.7664,-6.29,0;3.9933,-5.0632,0;-5.4863,-1.3413,0;-5.5771,-3.0739,0;-2.698,-.7412,0;-.366,-4.2979,0;2.1279,-1.0365,0;-2.0391,-4.7462,0;-1.832,.7588,0;3.474,-2.1266,0;;2.3173,-4.614,0;-4.0311,-2.2862,0;-1.832,-1.2412,0;-.6248,-3.332,0;1.4986,-1.8137,0;-1.5908,-3.0731,0;-.9659,-.7412,0;1.857,-2.7473,0;-2.2979,-3.7802,0;0,2.0104,0;3.7389,-6.0356,0;-6.0387,-2.181,0;-1.0731,-5.005,0;-2.698,.2588,0;3.1156,-1.193,0;-.9659,.2588,0;2.8447,-2.9037,0;0,-1,0;1.0799,-3.3766,0;-2.0908,-2.2071,0;.2412,-2.832,0;.5,-1.866,0;-3.0324,-2.3386,0;-3.1889,-3.3262,0;0,3.0104,0;4.446,-6.7427,0;-7.0374,-2.1287,0;-.8143,-5.9709,0;-3.564,.7588,0;3.745,-.4158,0;-.0999,.7588,0;3.4718,-4.5375,0;-1.3001,.2469,0;1.3001,.2469,0;1.5725,-5.7079,0;3.4112,-3.8692,0;-4.2096,-.9749,0;-4.3457,-3.5717,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.6356,-6.7726,0;4.4759,-4.9323,0;-5.712,-.8951,0;-5.8482,-3.494,0;-3.131,-.9912,0;.1169,-4.4273,0;1.9488,-.5698,0;-2.3926,-5.0997,0;-1.8319,1.2588,0;3.9678,-2.2048,0;.483,-.8706,0;.7652,-3.7652,0;-1.595,-2.1418,0;-.1555,-2.5276,0;.8147,-2.2546,0;-3.0586,-1.8392,0;-.433,3.2604,0;4.3166,-7.2257,0;-7.2643,-1.6832,0;-1.1679,-6.3245,0;-3.564,1.2588,0;4.2388,-.4941,0;-.0999,1.2588,0;3.1572,-4.926,0;
Duplicates	ChEBI3344
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3344.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3344.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3344.sdf