CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184569_s0 (99270)

Formula C₂₇H₂₆O₁₈

MW 638.49

InChIKey FQQGWAGNNCHGAN-TVVGNCBLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 45

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 22

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 18

HB_Donor 12

HB_Acceptor 14

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 12

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP -3.03

logP -0.348

PSA 313.82

MR 143.99

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -668.30496

PM7_Total_Energy_ev -8981.12741

PM7_Electronic_Energy_ev -89647.61349

PM7_Dipole_Debye 4.44

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.113

PM7_LUMO_Energy_ev -0.953

PM7_COSMO_Area_square_ang 508.85

PM7_COSMO_Volue_cubic_ang 685.58

PM7_Electron_Affinity_ev 0.953

PM7_Ionization_Energy_ev 9.113

PM7_Energy_Gap_ev 8.16

PM7_Global_Hardness_ev 4.08

PM7_Global_Softness_ev 0.24509803921568626

PM7_Chemical_Potential_ev -5.033

PM7_Electronigativity_ev 5.033

PM7_Back_Donation_Energy_ev -1.02

PM7_Electrophilicity_ev 3.1043001225490197

OPENEYE_Name 2-[5-[[3,5-dihydroxy-4-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]methoxycarbonyl]-2,3-dihydroxy-phenoxy]-3,4,5-trihydroxy-benzoic acid

SMILES c1c(cc(c(c1O)O)Oc2c(cc(c(c2O)O)O)C(=O)O)C(=O)OCc3cc(c(c(c3)O)OC4C(C(C(C(O4)CO)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2c(O)cc(cc2O)COC(=O)c2cc(O)c(c(c2)Oc2c(cc(c(c2O)O)O)C(=O)O)O)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C27H26O18/c28-6-16-19(35)20(36)22(38)27(44-16)45-24-13(31)1-8(2-14(24)32)7-42-26(41)9-3-11(29)17(33)15(4-9)43-23-10(25(39)40)5-12(30)18(34)21(23)37/h1-5,16,19-20,22,27-38H,6-7H2,(H,39,40)/f/h39H

InChI_3D 1S/C27H26O18/c28-6-16-19(35)20(36)22(38)27(44-16)45-24-13(31)1-8(2-14(24)32)7-42-26(41)9-3-11(29)17(33)15(4-9)43-23-10(25(39)40)5-12(30)18(34)21(23)37/h1-5,16,19-20,22,27-38H,6-7H2,(H,39,40)/t16-,19-,20+,22+,27+/m1/s1

AuxInfo 1/1/N:4,5,1,2,3,27,26,8,6,7,9,10,12,13,11,24,15,16,22,21,17,23,14,18,20,19,25,42,31,32,33,34,35,36,40,39,37,41,29,38,28,45,43,30,44/E:(1,2)(13,14)(31,32)(39,40)/F:4,5,1,2,3,27,26,8,6,7,9,10,12,13,11,24,15,16,22,21,17,23,14,18,20,19,25,42,31,32,33,34,35,36,40,39,37,41,38,29,28,45,43,30,44/E:(1,2)(13,14)(31,32)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1s2;d3;d4s5;s1;s3;d2;s4;d5;s7;d9s11;d10;d14s16;d12s13;s6;s7;;s21;s21;s22;s23;s8;s24;d19;d20;s24s25;s9;s10;s12;s13;s15;s16;s17;s20;s21;s22;s23;s27;s11s14;s18s25;s19s26;s1;s2;s3;s4;s5;s21;s22;s23;s24;s25;s26;s26;s27;s27;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;/rC:7.8251,5.3392,0;8.1196,3.6293,0;10.172,-.1955,0;3.8369,2.0128,0;3.5424,3.7226,0;7.4821,4.3998,0;10.5205,.7418,0;4.1799,2.9521,0;8.8157,5.5098,0;9.187,-.3682,0;9.1102,3.8,0;2.8463,1.8421,0;2.5517,3.5519,0;9.8774,1.5144,0;9.4633,4.7411,0;8.5439,.4044,0;8.8858,1.3496,0;2.1987,2.6108,0;6.4966,4.23,0;11.5062,.9102,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.1654,3.1219,0;-1.4725,3.1448,0;5.8568,4.9986,0;11.8533,1.848,0;0,2.0104,0;9.1586,6.4492,0;8.8427,-1.307,0;2.5034,.9027,0;1.9143,4.3224,0;10.4488,4.9109,0;7.5589,.2317,0;8.2461,2.1182,0;12.1449,.1407,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.2077,-.4429,0;-1.8182,4.0831,0;10.2259,2.4517,0;1.2132,2.441,0;6.1509,3.2917,0;7.5046,5.723,0;7.9461,3.1604,0;10.4919,-.5798,0;4.1574,1.6289,0;3.7159,4.1915,0;-.321,-.3833,0;-1.36,.5838,0;1.36,.5838,0;-1.3597,1.4149,0;1.3597,1.4149,0;5.0805,3.6146,0;5.2503,2.6292,0;-1.9417,2.9719,0;-1.0033,3.3177,0;8.8376,6.8325,0;8.35,-1.3926,0;2.8244,.5194,0;1.4213,4.2389,0;10.6216,5.38,0;7.2379,.615,0;7.7533,2.0333,0;12.6377,.2248,0;.9521,-1.8113,0;-1.9551,-1.2359,0;1.6999,-.5306,0;-2.311,4.168,0;

Duplicates ChEBI184569_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184569_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184569_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184569_s0.sdf

Formula	C₂₇H₂₆O₁₈
MW	638.49
InChIKey	FQQGWAGNNCHGAN-TVVGNCBLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	45
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	22
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	18
HB_Donor	12
HB_Acceptor	14
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	12
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	-3.03
logP	-0.348
PSA	313.82
MR	143.99
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-668.30496
PM7_Total_Energy_ev	-8981.12741
PM7_Electronic_Energy_ev	-89647.61349
PM7_Dipole_Debye	4.44
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.113
PM7_LUMO_Energy_ev	-0.953
PM7_COSMO_Area_square_ang	508.85
PM7_COSMO_Volue_cubic_ang	685.58
PM7_Electron_Affinity_ev	0.953
PM7_Ionization_Energy_ev	9.113
PM7_Energy_Gap_ev	8.16
PM7_Global_Hardness_ev	4.08
PM7_Global_Softness_ev	0.24509803921568626
PM7_Chemical_Potential_ev	-5.033
PM7_Electronigativity_ev	5.033
PM7_Back_Donation_Energy_ev	-1.02
PM7_Electrophilicity_ev	3.1043001225490197
OPENEYE_Name	2-[5-[[3,5-dihydroxy-4-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]methoxycarbonyl]-2,3-dihydroxy-phenoxy]-3,4,5-trihydroxy-benzoic acid
SMILES	c1c(cc(c(c1O)O)Oc2c(cc(c(c2O)O)O)C(=O)O)C(=O)OCc3cc(c(c(c3)O)OC4C(C(C(C(O4)CO)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2c(O)cc(cc2O)COC(=O)c2cc(O)c(c(c2)Oc2c(cc(c(c2O)O)O)C(=O)O)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C27H26O18/c28-6-16-19(35)20(36)22(38)27(44-16)45-24-13(31)1-8(2-14(24)32)7-42-26(41)9-3-11(29)17(33)15(4-9)43-23-10(25(39)40)5-12(30)18(34)21(23)37/h1-5,16,19-20,22,27-38H,6-7H2,(H,39,40)/f/h39H
InChI_3D	1S/C27H26O18/c28-6-16-19(35)20(36)22(38)27(44-16)45-24-13(31)1-8(2-14(24)32)7-42-26(41)9-3-11(29)17(33)15(4-9)43-23-10(25(39)40)5-12(30)18(34)21(23)37/h1-5,16,19-20,22,27-38H,6-7H2,(H,39,40)/t16-,19-,20+,22+,27+/m1/s1
AuxInfo	1/1/N:4,5,1,2,3,27,26,8,6,7,9,10,12,13,11,24,15,16,22,21,17,23,14,18,20,19,25,42,31,32,33,34,35,36,40,39,37,41,29,38,28,45,43,30,44/E:(1,2)(13,14)(31,32)(39,40)/F:4,5,1,2,3,27,26,8,6,7,9,10,12,13,11,24,15,16,22,21,17,23,14,18,20,19,25,42,31,32,33,34,35,36,40,39,37,41,38,29,28,45,43,30,44/E:(1,2)(13,14)(31,32)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1s2;d3;d4s5;s1;s3;d2;s4;d5;s7;d9s11;d10;d14s16;d12s13;s6;s7;;s21;s21;s22;s23;s8;s24;d19;d20;s24s25;s9;s10;s12;s13;s15;s16;s17;s20;s21;s22;s23;s27;s11s14;s18s25;s19s26;s1;s2;s3;s4;s5;s21;s22;s23;s24;s25;s26;s26;s27;s27;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;/rC:7.8251,5.3392,0;8.1196,3.6293,0;10.172,-.1955,0;3.8369,2.0128,0;3.5424,3.7226,0;7.4821,4.3998,0;10.5205,.7418,0;4.1799,2.9521,0;8.8157,5.5098,0;9.187,-.3682,0;9.1102,3.8,0;2.8463,1.8421,0;2.5517,3.5519,0;9.8774,1.5144,0;9.4633,4.7411,0;8.5439,.4044,0;8.8858,1.3496,0;2.1987,2.6108,0;6.4966,4.23,0;11.5062,.9102,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.1654,3.1219,0;-1.4725,3.1448,0;5.8568,4.9986,0;11.8533,1.848,0;0,2.0104,0;9.1586,6.4492,0;8.8427,-1.307,0;2.5034,.9027,0;1.9143,4.3224,0;10.4488,4.9109,0;7.5589,.2317,0;8.2461,2.1182,0;12.1449,.1407,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.2077,-.4429,0;-1.8182,4.0831,0;10.2259,2.4517,0;1.2132,2.441,0;6.1509,3.2917,0;7.5046,5.723,0;7.9461,3.1604,0;10.4919,-.5798,0;4.1574,1.6289,0;3.7159,4.1915,0;-.321,-.3833,0;-1.36,.5838,0;1.36,.5838,0;-1.3597,1.4149,0;1.3597,1.4149,0;5.0805,3.6146,0;5.2503,2.6292,0;-1.9417,2.9719,0;-1.0033,3.3177,0;8.8376,6.8325,0;8.35,-1.3926,0;2.8244,.5194,0;1.4213,4.2389,0;10.6216,5.38,0;7.2379,.615,0;7.7533,2.0333,0;12.6377,.2248,0;.9521,-1.8113,0;-1.9551,-1.2359,0;1.6999,-.5306,0;-2.311,4.168,0;
Duplicates	ChEBI184569_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184569_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184569_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184569_s0.sdf