CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184358_s0 (99093)

Formula C₃₆H₃₀O₁₇

MW 734.62

InChIKey VDRLUVBHYULGDX-GVPZZKQMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 53

Number_Rings 7

Number_Bonds 89

Rotat_Bonds 16

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 17

HB_Donor 10

HB_Acceptor 13

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP -0.98

logP 1.9979

PSA 290.43

MR 175.941

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -632.159

PM7_Total_Energy_ev -9846.56628

PM7_Electronic_Energy_ev -112681.08082

PM7_Dipole_Debye 4.67379

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.288

PM7_LUMO_Energy_ev -0.987

PM7_COSMO_Area_square_ang 550.12

PM7_COSMO_Volue_cubic_ang 777.22

PM7_Electron_Affinity_ev 0.987

PM7_Ionization_Energy_ev 9.288

PM7_Energy_Gap_ev 8.301

PM7_Global_Hardness_ev 4.1505

PM7_Global_Softness_ev 0.24093482712926154

PM7_Chemical_Potential_ev -5.1375

PM7_Electronigativity_ev 5.1375

PM7_Back_Donation_Energy_ev -1.037625

PM7_Electrophilicity_ev 3.1796056198048426

OPENEYE_Name (2~{S},3~{S},4~{R},5~{S},6~{R})-6-[4-[(2~{S})-8-[(2~{R},3~{S})-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chroman-3-yl]-5,7-dihydroxy-4-oxo-chroman-2-yl]-2-hydroxy-phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES c1cc(ccc1C2C(C(=O)c3c(cc(cc3O)O)O2)c4c5c(c(cc4O)O)C(=O)CC(O5)c6ccc(c(c6)O)OC7C(C(C(C(O7)C(=O)O)O)O)O)O

Canonical_SMILES Oc1ccc(cc1)[C@@H]1Oc2cc(O)cc(c2C(=O)[C@H]1c1c(O)cc(c2c1O[C@@H](CC2=O)c1ccc(c(c1)O)O[C@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@@H]1O)O)O)O)O

InChI 1/C36H30O17/c37-14-4-1-12(2-5-14)32-27(28(44)25-17(40)8-15(38)9-23(25)51-32)26-19(42)10-18(41)24-20(43)11-22(50-33(24)26)13-3-6-21(16(39)7-13)52-36-31(47)29(45)30(46)34(53-36)35(48)49/h1-10,22,27,29-32,34,36-42,45-47H,11H2,(H,48,49)/f/h48H

InChI_3D 1S/C36H30O17/c37-14-4-1-12(2-5-14)32-27(28(44)25-17(40)8-15(38)9-23(25)51-32)26-19(42)10-18(41)24-20(43)11-22(50-33(24)26)13-3-6-21(16(39)7-13)52-36-31(47)29(45)30(46)34(53-36)35(48)49/h1-10,22,27,29-32,34,36-42,45-47H,11H2,(H,48,49)/t22-,27+,29+,30-,31-,32-,34-,36-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,9,8,10,28,13,14,18,21,20,22,23,24,25,19,31,16,12,11,15,29,26,34,33,35,30,17,32,27,36,43,45,44,46,47,48,37,38,51,50,52,39,49,41,40,53,42/E:(1,2)(4,5)(48,49)/F:1,2,3,4,5,6,7,9,8,10,28,13,14,18,21,20,22,23,24,25,19,31,16,12,11,15,29,26,34,33,35,30,17,32,27,36,43,45,44,46,47,48,37,38,51,50,52,49,39,41,40,53,42/E:(1,2)(4,5)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;;;;s1d2;s3d7;;d8s11;d12s15;s4d5;s6;s7d19;s8d9;s9d11;d10s12;s10d15;s12;s11;;s25;s15s26;s13s29;s14s28;s27;s32;s33;s34;s35;d25;d26;d27;s16s30;s17s31;s32s36;s18;s20;s21;s22;s23;s24;s27;s33;s34;s35;s19s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s28;s28;s29;s30;s31;s32;s33;s34;s35;s36;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;/rC:3.4374,3.4122,0;5.0661,2.8144,0;4.5462,-3.8158,0;3.7837,4.3558,0;5.4125,3.7581,0;3.6827,-4.3203,0;3.6751,-2.3151,0;.868,1.5138,0;;5.8034,1.2831,0;1.736,-.0012,0;6.1029,-.4269,0;4.0803,2.6463,0;4.5468,-2.8157,0;4.4613,.1679,0;1.7374,1.0057,0;5.1112,-.6013,0;4.773,4.5336,0;2.8111,-3.8196,0;2.8028,-2.8145,0;0,1.0057,0;.868,-.4978,0;6.443,.5135,0;4.8127,1.1103,0;6.7463,-1.1944,0;2.6026,-.5032,0;-.3247,-5.1749,0;6.4042,-2.1407,0;3.4761,-.0036,0;3.4774,1.0034,0;5.4124,-2.315,0;.328,-5.9324,0;.6804,-6.8738,0;1.6673,-7.0356,0;2.3053,-6.2655,0;1.9529,-5.3241,0;7.731,-1.0199,0;2.5998,-1.5032,0;.0049,-4.2308,0;2.6052,1.5109,0;4.7626,-1.543,0;.9624,-5.1528,0;5.1175,5.4723,0;1.9357,-2.3165,0;-.8675,1.5031,0;.8675,-1.4978,0;7.428,.6858,0;4.1736,1.8794,0;-1.3072,-5.3614,0;.6999,-8.6237,0;3.19,-7.8982,0;3.1672,-5.7585,0;1.9477,-4.3242,0;2.9449,3.326,0;5.3859,2.4301,0;4.9798,-4.0648,0;3.4622,4.7388,0;5.9054,3.8421,0;3.6846,-4.8203,0;3.6755,-1.8151,0;.8678,2.0138,0;-.4327,-.2506,0;5.976,1.7523,0;6.4044,-2.6407,0;6.8967,-2.2269,0;3.6456,-.474,0;3.9696,.9156,0;5.5835,-2.7849,0;-.1022,-6.1873,0;.1889,-6.9656,0;1.5011,-7.5072,0;2.6295,-6.6462,0;2.4446,-5.2338,0;4.7972,5.8562,0;1.5032,-2.5675,0;-1.2998,1.2518,0;.4343,-1.7476,0;7.7489,.3024,0;3.6808,1.795,0;-1.6336,-4.9826,0;.2696,-8.8785,0;3.1941,-8.3982,0;3.6023,-6.0049,0;

Duplicates ChEBI184358_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184358_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184358_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184358_s0.sdf

Formula	C₃₆H₃₀O₁₇
MW	734.62
InChIKey	VDRLUVBHYULGDX-GVPZZKQMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	53
Number_Rings	7
Number_Bonds	89
Rotat_Bonds	16
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	17
HB_Donor	10
HB_Acceptor	13
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	-0.98
logP	1.9979
PSA	290.43
MR	175.941
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-632.159
PM7_Total_Energy_ev	-9846.56628
PM7_Electronic_Energy_ev	-112681.08082
PM7_Dipole_Debye	4.67379
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.288
PM7_LUMO_Energy_ev	-0.987
PM7_COSMO_Area_square_ang	550.12
PM7_COSMO_Volue_cubic_ang	777.22
PM7_Electron_Affinity_ev	0.987
PM7_Ionization_Energy_ev	9.288
PM7_Energy_Gap_ev	8.301
PM7_Global_Hardness_ev	4.1505
PM7_Global_Softness_ev	0.24093482712926154
PM7_Chemical_Potential_ev	-5.1375
PM7_Electronigativity_ev	5.1375
PM7_Back_Donation_Energy_ev	-1.037625
PM7_Electrophilicity_ev	3.1796056198048426
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{S},6~{R})-6-[4-[(2~{S})-8-[(2~{R},3~{S})-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chroman-3-yl]-5,7-dihydroxy-4-oxo-chroman-2-yl]-2-hydroxy-phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc(ccc1C2C(C(=O)c3c(cc(cc3O)O)O2)c4c5c(c(cc4O)O)C(=O)CC(O5)c6ccc(c(c6)O)OC7C(C(C(C(O7)C(=O)O)O)O)O)O
Canonical_SMILES	Oc1ccc(cc1)[C@@H]1Oc2cc(O)cc(c2C(=O)[C@H]1c1c(O)cc(c2c1O[C@@H](CC2=O)c1ccc(c(c1)O)O[C@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@@H]1O)O)O)O)O
InChI	1/C36H30O17/c37-14-4-1-12(2-5-14)32-27(28(44)25-17(40)8-15(38)9-23(25)51-32)26-19(42)10-18(41)24-20(43)11-22(50-33(24)26)13-3-6-21(16(39)7-13)52-36-31(47)29(45)30(46)34(53-36)35(48)49/h1-10,22,27,29-32,34,36-42,45-47H,11H2,(H,48,49)/f/h48H
InChI_3D	1S/C36H30O17/c37-14-4-1-12(2-5-14)32-27(28(44)25-17(40)8-15(38)9-23(25)51-32)26-19(42)10-18(41)24-20(43)11-22(50-33(24)26)13-3-6-21(16(39)7-13)52-36-31(47)29(45)30(46)34(53-36)35(48)49/h1-10,22,27,29-32,34,36-42,45-47H,11H2,(H,48,49)/t22-,27+,29+,30-,31-,32-,34-,36-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,9,8,10,28,13,14,18,21,20,22,23,24,25,19,31,16,12,11,15,29,26,34,33,35,30,17,32,27,36,43,45,44,46,47,48,37,38,51,50,52,39,49,41,40,53,42/E:(1,2)(4,5)(48,49)/F:1,2,3,4,5,6,7,9,8,10,28,13,14,18,21,20,22,23,24,25,19,31,16,12,11,15,29,26,34,33,35,30,17,32,27,36,43,45,44,46,47,48,37,38,51,50,52,49,39,41,40,53,42/E:(1,2)(4,5)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;;;;s1d2;s3d7;;d8s11;d12s15;s4d5;s6;s7d19;s8d9;s9d11;d10s12;s10d15;s12;s11;;s25;s15s26;s13s29;s14s28;s27;s32;s33;s34;s35;d25;d26;d27;s16s30;s17s31;s32s36;s18;s20;s21;s22;s23;s24;s27;s33;s34;s35;s19s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s28;s28;s29;s30;s31;s32;s33;s34;s35;s36;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;/rC:3.4374,3.4122,0;5.0661,2.8144,0;4.5462,-3.8158,0;3.7837,4.3558,0;5.4125,3.7581,0;3.6827,-4.3203,0;3.6751,-2.3151,0;.868,1.5138,0;;5.8034,1.2831,0;1.736,-.0012,0;6.1029,-.4269,0;4.0803,2.6463,0;4.5468,-2.8157,0;4.4613,.1679,0;1.7374,1.0057,0;5.1112,-.6013,0;4.773,4.5336,0;2.8111,-3.8196,0;2.8028,-2.8145,0;0,1.0057,0;.868,-.4978,0;6.443,.5135,0;4.8127,1.1103,0;6.7463,-1.1944,0;2.6026,-.5032,0;-.3247,-5.1749,0;6.4042,-2.1407,0;3.4761,-.0036,0;3.4774,1.0034,0;5.4124,-2.315,0;.328,-5.9324,0;.6804,-6.8738,0;1.6673,-7.0356,0;2.3053,-6.2655,0;1.9529,-5.3241,0;7.731,-1.0199,0;2.5998,-1.5032,0;.0049,-4.2308,0;2.6052,1.5109,0;4.7626,-1.543,0;.9624,-5.1528,0;5.1175,5.4723,0;1.9357,-2.3165,0;-.8675,1.5031,0;.8675,-1.4978,0;7.428,.6858,0;4.1736,1.8794,0;-1.3072,-5.3614,0;.6999,-8.6237,0;3.19,-7.8982,0;3.1672,-5.7585,0;1.9477,-4.3242,0;2.9449,3.326,0;5.3859,2.4301,0;4.9798,-4.0648,0;3.4622,4.7388,0;5.9054,3.8421,0;3.6846,-4.8203,0;3.6755,-1.8151,0;.8678,2.0138,0;-.4327,-.2506,0;5.976,1.7523,0;6.4044,-2.6407,0;6.8967,-2.2269,0;3.6456,-.474,0;3.9696,.9156,0;5.5835,-2.7849,0;-.1022,-6.1873,0;.1889,-6.9656,0;1.5011,-7.5072,0;2.6295,-6.6462,0;2.4446,-5.2338,0;4.7972,5.8562,0;1.5032,-2.5675,0;-1.2998,1.2518,0;.4343,-1.7476,0;7.7489,.3024,0;3.6808,1.795,0;-1.6336,-4.9826,0;.2696,-8.8785,0;3.1941,-8.3982,0;3.6023,-6.0049,0;
Duplicates	ChEBI184358_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184358_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184358_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184358_s0.sdf