CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188342_s0 (102684)

Formula C₃₅H₃₄O₁₆

MW 710.64

InChIKey WQDPFLCPSSBWSG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 51

Number_Rings 6

Number_Bonds 90

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 16

HB_Donor 8

HB_Acceptor 10

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP 0.74

logP 0.8652

PSA 255.27

MR 174.498

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -551.9992

PM7_Total_Energy_ev -9480.50628

PM7_Electronic_Energy_ev -100039.85238

PM7_Dipole_Debye 7.01743

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.237

PM7_LUMO_Energy_ev -0.835

PM7_COSMO_Area_square_ang 621.63

PM7_COSMO_Volue_cubic_ang 787.89

PM7_Electron_Affinity_ev 0.835

PM7_Ionization_Energy_ev 9.237

PM7_Energy_Gap_ev 8.402

PM7_Global_Hardness_ev 4.201

PM7_Global_Softness_ev 0.23803856224708403

PM7_Chemical_Potential_ev -5.036

PM7_Electronigativity_ev 5.036

PM7_Back_Donation_Energy_ev -1.05025

PM7_Electrophilicity_ev 3.0184832182813617

OPENEYE_Name [(2~{S},3~{S},4~{R},5~{S})-4-hydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2~{S},3~{S},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-chromen-3-yl]oxy-5-(hydroxymethyl)tetrahydrofuran-3-yl] (~{E})-3-(4-hydroxyphenyl)prop-2-enoate

SMILES c1cc(ccc1c2c(c(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)C)O)O)O)OC5C(C(C(O5)CO)O)OC(=O)C=Cc6ccc(cc6)O)O

Canonical_SMILES OC[C@@H]1O[C@H]([C@H]([C@@H]1O)OC(=O)/C=C/c1ccc(cc1)O)Oc1c(oc2c(c1=O)c(O)cc(c2)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@@H]1O)O)O)c1ccc(cc1)O

InChI 1/C35H34O16/c1-15-26(41)29(44)30(45)34(46-15)47-20-12-21(39)25-22(13-20)48-31(17-5-9-19(38)10-6-17)32(28(25)43)51-35-33(27(42)23(14-36)49-35)50-24(40)11-4-16-2-7-18(37)8-3-16/h2-13,15,23,26-27,29-30,33-39,41-42,44-45H,14H2,1H3

InChI_3D 1S/C35H34O16/c1-15-26(41)29(44)30(45)34(46-15)47-20-12-21(39)25-22(13-20)48-31(17-5-9-19(38)10-6-17)32(28(25)43)51-35-33(27(42)23(14-36)49-35)50-24(40)11-4-16-2-7-18(37)8-3-16/h2-13,15,23,26-27,29-30,33-39,41-42,44-45H,14H2,1H3/b11-4+/t15-,23+,26+,27-,29+,30+,33+,34+,35+/m1/s1

AuxInfo 1/0/N:34,3,4,22,1,2,7,8,5,6,23,10,9,35,30,13,11,16,15,17,18,14,31,24,12,26,27,20,25,28,19,21,29,32,33,48,42,41,43,37,45,46,36,44,47,39,49,38,40,51,50/E:(2,3)(5,6)(7,8)(9,10)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;;s3d4;d9s12;s5d6;s7d8;s9d10;s10d12;s11;s12;d19s20;s13;w22;s23;;s25;;s25;s27;s26;s27;s28;s29;s30;s31;d20;d24;s14s19;s30s32;s31s33;s15;s16;s18;s25;s26;s27;s28;s35;s17s32;s21s33;s24s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s23;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s34;s34;s35;s35;s41;s42;s43;s44;s45;s46;s47;s48;/rC:4.9944,2.8749,0;5.8584,1.3703,0;5.9725,-2.6481,0;4.2765,-2.2819,0;5.8661,3.3755,0;6.7301,1.8709,0;5.7603,-3.6306,0;4.0644,-3.2644,0;.868,1.5138,0;;4.995,1.8749,0;1.736,-.0012,0;5.2295,-1.9787,0;1.7374,1.0057,0;6.7384,2.876,0;4.8052,-3.9438,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;5.4406,-1.0012,0;4.6996,-.3297,0;4.9106,.6478,0;-4.009,.7688,0;-4.3602,1.7051,0;7.4702,-.2199,0;-3.0235,.5991,0;6.6037,.2822,0;-3.7195,2.4796,0;7.2581,-1.1971,0;-2.3827,1.3736,0;5.8567,-.385,0;-3.1388,4.1304,0;8.9981,-1.3839,0;2.5998,-1.5032,0;4.1696,1.3193,0;2.6052,1.5109,0;-2.7274,2.3177,0;6.2634,-1.3035,0;7.6056,3.374,0;4.5941,-4.9213,0;.8675,-1.4978,0;-3.9986,-.9812,0;-5.868,.8167,0;8.1859,1.377,0;-1.5027,-.2669,0;9.9924,-1.4906,0;-1.5182,1.8762,0;4.9893,-.8827,0;5.8627,.9537,0;4.5616,3.1253,0;5.8565,.8703,0;6.4483,-2.4944,0;3.9065,-1.9456,0;5.8658,3.8755,0;7.1618,1.6186,0;6.1318,-3.9653,0;3.5879,-3.416,0;.8678,2.0138,0;-.4327,-.2506,0;5.9166,-.8482,0;4.2235,-.4827,0;-4.5007,.678,0;-4.6847,2.0855,0;7.9452,-.376,0;-3.1921,.1284,0;6.8985,.686,0;-4.1547,2.7257,0;7.258,-1.6971,0;-2.0594,.9921,0;5.5641,.0205,0;-2.6672,3.9645,0;-3.6105,4.2963,0;-2.9729,4.6021,0;9.0515,-.8868,0;8.9448,-1.881,0;7.6067,3.874,0;4.9646,-5.257,0;1.3004,-1.748,0;-4.4301,-1.2338,0;-6.3032,1.0628,0;8.6833,1.428,0;-1.4997,-.7669,0;10.2872,-1.0868,0;

Duplicates ChEBI188342_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188342_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188342_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188342_s0.sdf

Formula	C₃₅H₃₄O₁₆
MW	710.64
InChIKey	WQDPFLCPSSBWSG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	51
Number_Rings	6
Number_Bonds	90
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	16
HB_Donor	8
HB_Acceptor	10
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	0.74
logP	0.8652
PSA	255.27
MR	174.498
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-551.9992
PM7_Total_Energy_ev	-9480.50628
PM7_Electronic_Energy_ev	-100039.85238
PM7_Dipole_Debye	7.01743
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.237
PM7_LUMO_Energy_ev	-0.835
PM7_COSMO_Area_square_ang	621.63
PM7_COSMO_Volue_cubic_ang	787.89
PM7_Electron_Affinity_ev	0.835
PM7_Ionization_Energy_ev	9.237
PM7_Energy_Gap_ev	8.402
PM7_Global_Hardness_ev	4.201
PM7_Global_Softness_ev	0.23803856224708403
PM7_Chemical_Potential_ev	-5.036
PM7_Electronigativity_ev	5.036
PM7_Back_Donation_Energy_ev	-1.05025
PM7_Electrophilicity_ev	3.0184832182813617
OPENEYE_Name	[(2~{S},3~{S},4~{R},5~{S})-4-hydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2~{S},3~{S},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-chromen-3-yl]oxy-5-(hydroxymethyl)tetrahydrofuran-3-yl] (~{E})-3-(4-hydroxyphenyl)prop-2-enoate
SMILES	c1cc(ccc1c2c(c(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)C)O)O)O)OC5C(C(C(O5)CO)O)OC(=O)C=Cc6ccc(cc6)O)O
Canonical_SMILES	OC[C@@H]1O[C@H]([C@H]([C@@H]1O)OC(=O)/C=C/c1ccc(cc1)O)Oc1c(oc2c(c1=O)c(O)cc(c2)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@@H]1O)O)O)c1ccc(cc1)O
InChI	1/C35H34O16/c1-15-26(41)29(44)30(45)34(46-15)47-20-12-21(39)25-22(13-20)48-31(17-5-9-19(38)10-6-17)32(28(25)43)51-35-33(27(42)23(14-36)49-35)50-24(40)11-4-16-2-7-18(37)8-3-16/h2-13,15,23,26-27,29-30,33-39,41-42,44-45H,14H2,1H3
InChI_3D	1S/C35H34O16/c1-15-26(41)29(44)30(45)34(46-15)47-20-12-21(39)25-22(13-20)48-31(17-5-9-19(38)10-6-17)32(28(25)43)51-35-33(27(42)23(14-36)49-35)50-24(40)11-4-16-2-7-18(37)8-3-16/h2-13,15,23,26-27,29-30,33-39,41-42,44-45H,14H2,1H3/b11-4+/t15-,23+,26+,27-,29+,30+,33+,34+,35+/m1/s1
AuxInfo	1/0/N:34,3,4,22,1,2,7,8,5,6,23,10,9,35,30,13,11,16,15,17,18,14,31,24,12,26,27,20,25,28,19,21,29,32,33,48,42,41,43,37,45,46,36,44,47,39,49,38,40,51,50/E:(2,3)(5,6)(7,8)(9,10)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;;s3d4;d9s12;s5d6;s7d8;s9d10;s10d12;s11;s12;d19s20;s13;w22;s23;;s25;;s25;s27;s26;s27;s28;s29;s30;s31;d20;d24;s14s19;s30s32;s31s33;s15;s16;s18;s25;s26;s27;s28;s35;s17s32;s21s33;s24s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s23;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s34;s34;s35;s35;s41;s42;s43;s44;s45;s46;s47;s48;/rC:4.9944,2.8749,0;5.8584,1.3703,0;5.9725,-2.6481,0;4.2765,-2.2819,0;5.8661,3.3755,0;6.7301,1.8709,0;5.7603,-3.6306,0;4.0644,-3.2644,0;.868,1.5138,0;;4.995,1.8749,0;1.736,-.0012,0;5.2295,-1.9787,0;1.7374,1.0057,0;6.7384,2.876,0;4.8052,-3.9438,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;5.4406,-1.0012,0;4.6996,-.3297,0;4.9106,.6478,0;-4.009,.7688,0;-4.3602,1.7051,0;7.4702,-.2199,0;-3.0235,.5991,0;6.6037,.2822,0;-3.7195,2.4796,0;7.2581,-1.1971,0;-2.3827,1.3736,0;5.8567,-.385,0;-3.1388,4.1304,0;8.9981,-1.3839,0;2.5998,-1.5032,0;4.1696,1.3193,0;2.6052,1.5109,0;-2.7274,2.3177,0;6.2634,-1.3035,0;7.6056,3.374,0;4.5941,-4.9213,0;.8675,-1.4978,0;-3.9986,-.9812,0;-5.868,.8167,0;8.1859,1.377,0;-1.5027,-.2669,0;9.9924,-1.4906,0;-1.5182,1.8762,0;4.9893,-.8827,0;5.8627,.9537,0;4.5616,3.1253,0;5.8565,.8703,0;6.4483,-2.4944,0;3.9065,-1.9456,0;5.8658,3.8755,0;7.1618,1.6186,0;6.1318,-3.9653,0;3.5879,-3.416,0;.8678,2.0138,0;-.4327,-.2506,0;5.9166,-.8482,0;4.2235,-.4827,0;-4.5007,.678,0;-4.6847,2.0855,0;7.9452,-.376,0;-3.1921,.1284,0;6.8985,.686,0;-4.1547,2.7257,0;7.258,-1.6971,0;-2.0594,.9921,0;5.5641,.0205,0;-2.6672,3.9645,0;-3.6105,4.2963,0;-2.9729,4.6021,0;9.0515,-.8868,0;8.9448,-1.881,0;7.6067,3.874,0;4.9646,-5.257,0;1.3004,-1.748,0;-4.4301,-1.2338,0;-6.3032,1.0628,0;8.6833,1.428,0;-1.4997,-.7669,0;10.2872,-1.0868,0;
Duplicates	ChEBI188342_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188342_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188342_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188342_s0.sdf