CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6110 (2689)

Formula C₃₉H₃₂O₁₅

MW 740.67

InChIKey NWZBNZUABGSPSN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 54

Number_Rings 8

Number_Bonds 93

Rotat_Bonds 15

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 15

HB_Donor 11

HB_Acceptor 12

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -0.99

logP 4.1416

PSA 267.29

MR 187.574

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -504.48556

PM7_Total_Energy_ev -9650.52028

PM7_Electronic_Energy_ev -109791.79031

PM7_Dipole_Debye 10.49405

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.776

PM7_LUMO_Energy_ev -0.4

PM7_COSMO_Area_square_ang 612.25

PM7_COSMO_Volue_cubic_ang 805.75

PM7_Electron_Affinity_ev 0.4

PM7_Ionization_Energy_ev 8.776

PM7_Energy_Gap_ev 8.376

PM7_Global_Hardness_ev 4.188

PM7_Global_Softness_ev 0.2387774594078319

PM7_Chemical_Potential_ev -4.588

PM7_Electronigativity_ev 4.588

PM7_Back_Donation_Energy_ev -1.047

PM7_Electrophilicity_ev 2.5131021967526266

OPENEYE_Name (2~{R},3~{R},4~{S},10~{R})-2,10-bis(3,4-dihydroxyphenyl)-4-[(2~{R},3~{S})-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chroman-8-yl]-3,5-dihydroxy-3,4,9,10-tetrahydro-2~{H}-pyrano[2,3-h]chromen-8-one

SMILES c1cc(c(cc1C2c3c(cc(c4c3OC(C(C4c5c6c(c(cc5O)O)CC(C(O6)c7ccc(c(c7)O)O)O)O)c8ccc(c(c8)O)O)O)OC(=O)C2)O)O

Canonical_SMILES O=C1Oc2cc(O)c3c(c2[C@H](C1)c1ccc(c(c1)O)O)O[C@@H]([C@@H]([C@H]3c1c(O)cc(c2c1O[C@@H]([C@H](C2)O)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O

InChI 1/C39H32O15/c40-19-4-1-14(7-23(19)44)17-11-30(50)52-29-13-27(48)33-34(35(51)37(54-39(33)31(17)29)16-3-6-21(42)25(46)9-16)32-26(47)12-22(43)18-10-28(49)36(53-38(18)32)15-2-5-20(41)24(45)8-15/h1-9,12-13,17,28,34-37,40-49,51H,10-11H2

InChI_3D 1S/C39H32O15/c40-19-4-1-14(7-23(19)44)17-11-30(50)52-29-13-27(48)33-34(35(51)37(54-39(33)31(17)29)16-3-6-21(42)25(46)9-16)32-26(47)12-22(43)18-10-28(49)36(53-38(18)32)15-2-5-20(41)24(45)8-15/h1-9,12-13,17,28,34-37,40-49,51H,10-11H2/t17-,28+,34+,35-,36-,37-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,32,33,11,10,12,13,14,34,16,22,23,24,29,25,26,27,30,28,38,19,31,15,18,17,35,39,36,37,21,20,44,45,46,51,47,48,49,52,50,53,40,54,41,43,42/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;;;;;;s1d7;s2d8;s3d9;;;;;d10s15;d15s17;d16s18;s4;s5;s6;s7d22;s8d23;s9d24;s10d17;d11s16;s11d18;;s16;s31;s12s15s33;s17s18;s13;s14;s32s36;s35s37;d31;s19s31;s20s37;s21s36;s22;s23;s24;s25;s26;s27;s28;s29;s30;s38;s39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s32;s32;s33;s33;s34;s35;s36;s37;s38;s39;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;/rC:1.9544,-3.2512,0;6.7219,1.8003,0;6.9444,-.8686,0;1.7798,-4.2358,0;7.2206,.9335,0;7.8844,-1.21,0;.2468,-2.9433,0;8.2233,2.6699,0;6.3474,-2.4978,0;2.0203,1.7335,0;3.1168,3.9167,0;1.1927,-2.6032,0;7.2181,2.6685,0;6.1751,-1.5075,0;2.0078,-.0133,0;4.8262,4.2197,0;3.5288,.8513,0;4.2347,2.5769,0;1.5098,.8605,0;3.0202,-.024,0;5.0026,3.2284,0;.8339,-4.576,0;8.2258,.9349,0;8.0567,-2.2003,0;.0626,-3.9314,0;8.7323,1.8031,0;7.2891,-2.8492,0;3.0288,1.7326,0;3.8851,4.5578,0;3.2916,2.9264,0;;5.5923,4.8647,0;.4981,-.8737,0;1.5058,-.8814,0;4.5383,.8534,0;6.7157,3.5331,0;4.5328,-.9029,0;6.5394,4.5245,0;5.0414,-.0275,0;-1,.007,0;.5098,.866,0;3.5212,-.8973,0;5.945,2.8817,0;.6594,-5.5606,0;8.7245,.0681,0;8.9967,-2.5416,0;-.8784,-4.2698,0;9.7323,1.8045,0;7.4606,-3.8344,0;3.5324,2.5965,0;3.7107,5.5425,0;2.5238,2.2857,0;8.2894,4.5287,0;5.81,.6122,0;2.4249,-3.082,0;6.2219,1.7996,0;6.8587,-.376,0;2.1621,-4.5581,0;6.9706,.5005,0;8.2676,-.8889,0;-.134,-2.6193,0;8.4715,3.104,0;5.9627,-2.8172,0;1.7717,2.1673,0;2.6472,4.0883,0;5.8409,5.2985,0;5.2085,5.1851,0;.5815,-1.3667,0;.0272,-1.0418,0;1.9751,-1.0538,0;5.0086,1.0233,0;7.1852,3.7051,0;4.4437,-1.3949,0;6.6245,5.0172,0;5.4233,-.3502,0;1.0421,-5.8824,0;9.2245,.0673,0;9.3795,-2.2199,0;-.9671,-4.7619,0;9.9829,1.3719,0;7.9301,-4.0064,0;4.0324,2.5944,0;4.0935,5.8642,0;2.6092,1.7931,0;8.5383,4.9623,0;5.7252,1.1049,0;

Duplicates ChEBI6110

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6110.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6110.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6110.sdf

Formula	C₃₉H₃₂O₁₅
MW	740.67
InChIKey	NWZBNZUABGSPSN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	54
Number_Rings	8
Number_Bonds	93
Rotat_Bonds	15
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	15
HB_Donor	11
HB_Acceptor	12
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-0.99
logP	4.1416
PSA	267.29
MR	187.574
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-504.48556
PM7_Total_Energy_ev	-9650.52028
PM7_Electronic_Energy_ev	-109791.79031
PM7_Dipole_Debye	10.49405
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.776
PM7_LUMO_Energy_ev	-0.4
PM7_COSMO_Area_square_ang	612.25
PM7_COSMO_Volue_cubic_ang	805.75
PM7_Electron_Affinity_ev	0.4
PM7_Ionization_Energy_ev	8.776
PM7_Energy_Gap_ev	8.376
PM7_Global_Hardness_ev	4.188
PM7_Global_Softness_ev	0.2387774594078319
PM7_Chemical_Potential_ev	-4.588
PM7_Electronigativity_ev	4.588
PM7_Back_Donation_Energy_ev	-1.047
PM7_Electrophilicity_ev	2.5131021967526266
OPENEYE_Name	(2~{R},3~{R},4~{S},10~{R})-2,10-bis(3,4-dihydroxyphenyl)-4-[(2~{R},3~{S})-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chroman-8-yl]-3,5-dihydroxy-3,4,9,10-tetrahydro-2~{H}-pyrano[2,3-h]chromen-8-one
SMILES	c1cc(c(cc1C2c3c(cc(c4c3OC(C(C4c5c6c(c(cc5O)O)CC(C(O6)c7ccc(c(c7)O)O)O)O)c8ccc(c(c8)O)O)O)OC(=O)C2)O)O
Canonical_SMILES	O=C1Oc2cc(O)c3c(c2[C@H](C1)c1ccc(c(c1)O)O)O[C@@H]([C@@H]([C@H]3c1c(O)cc(c2c1O[C@@H]([C@H](C2)O)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O
InChI	1/C39H32O15/c40-19-4-1-14(7-23(19)44)17-11-30(50)52-29-13-27(48)33-34(35(51)37(54-39(33)31(17)29)16-3-6-21(42)25(46)9-16)32-26(47)12-22(43)18-10-28(49)36(53-38(18)32)15-2-5-20(41)24(45)8-15/h1-9,12-13,17,28,34-37,40-49,51H,10-11H2
InChI_3D	1S/C39H32O15/c40-19-4-1-14(7-23(19)44)17-11-30(50)52-29-13-27(48)33-34(35(51)37(54-39(33)31(17)29)16-3-6-21(42)25(46)9-16)32-26(47)12-22(43)18-10-28(49)36(53-38(18)32)15-2-5-20(41)24(45)8-15/h1-9,12-13,17,28,34-37,40-49,51H,10-11H2/t17-,28+,34+,35-,36-,37-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,32,33,11,10,12,13,14,34,16,22,23,24,29,25,26,27,30,28,38,19,31,15,18,17,35,39,36,37,21,20,44,45,46,51,47,48,49,52,50,53,40,54,41,43,42/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;;;;;;s1d7;s2d8;s3d9;;;;;d10s15;d15s17;d16s18;s4;s5;s6;s7d22;s8d23;s9d24;s10d17;d11s16;s11d18;;s16;s31;s12s15s33;s17s18;s13;s14;s32s36;s35s37;d31;s19s31;s20s37;s21s36;s22;s23;s24;s25;s26;s27;s28;s29;s30;s38;s39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s32;s32;s33;s33;s34;s35;s36;s37;s38;s39;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;/rC:1.9544,-3.2512,0;6.7219,1.8003,0;6.9444,-.8686,0;1.7798,-4.2358,0;7.2206,.9335,0;7.8844,-1.21,0;.2468,-2.9433,0;8.2233,2.6699,0;6.3474,-2.4978,0;2.0203,1.7335,0;3.1168,3.9167,0;1.1927,-2.6032,0;7.2181,2.6685,0;6.1751,-1.5075,0;2.0078,-.0133,0;4.8262,4.2197,0;3.5288,.8513,0;4.2347,2.5769,0;1.5098,.8605,0;3.0202,-.024,0;5.0026,3.2284,0;.8339,-4.576,0;8.2258,.9349,0;8.0567,-2.2003,0;.0626,-3.9314,0;8.7323,1.8031,0;7.2891,-2.8492,0;3.0288,1.7326,0;3.8851,4.5578,0;3.2916,2.9264,0;;5.5923,4.8647,0;.4981,-.8737,0;1.5058,-.8814,0;4.5383,.8534,0;6.7157,3.5331,0;4.5328,-.9029,0;6.5394,4.5245,0;5.0414,-.0275,0;-1,.007,0;.5098,.866,0;3.5212,-.8973,0;5.945,2.8817,0;.6594,-5.5606,0;8.7245,.0681,0;8.9967,-2.5416,0;-.8784,-4.2698,0;9.7323,1.8045,0;7.4606,-3.8344,0;3.5324,2.5965,0;3.7107,5.5425,0;2.5238,2.2857,0;8.2894,4.5287,0;5.81,.6122,0;2.4249,-3.082,0;6.2219,1.7996,0;6.8587,-.376,0;2.1621,-4.5581,0;6.9706,.5005,0;8.2676,-.8889,0;-.134,-2.6193,0;8.4715,3.104,0;5.9627,-2.8172,0;1.7717,2.1673,0;2.6472,4.0883,0;5.8409,5.2985,0;5.2085,5.1851,0;.5815,-1.3667,0;.0272,-1.0418,0;1.9751,-1.0538,0;5.0086,1.0233,0;7.1852,3.7051,0;4.4437,-1.3949,0;6.6245,5.0172,0;5.4233,-.3502,0;1.0421,-5.8824,0;9.2245,.0673,0;9.3795,-2.2199,0;-.9671,-4.7619,0;9.9829,1.3719,0;7.9301,-4.0064,0;4.0324,2.5944,0;4.0935,5.8642,0;2.6092,1.7931,0;8.5383,4.9623,0;5.7252,1.1049,0;
Duplicates	ChEBI6110
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6110.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6110.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6110.sdf