CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190330_s0 (104404)

Formula C₃₉H₃₈O₂₂

MW 858.72

InChIKey JYRTYJUTHIUANS-RGVJGEEXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 99

Number_Heavy_Atoms 61

Number_Rings 6

Number_Bonds 104

Rotat_Bonds 23

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 22

HB_Donor 9

HB_Acceptor 13

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 22

Lipinski_Violations 3

XLogP3 0

XLogP 0.73

logP 0.0544

PSA 337.33

MR 200.563

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -789.66974

PM7_Total_Energy_ev -11797.03502

PM7_Electronic_Energy_ev -142278.45336

PM7_Dipole_Debye 6.17927

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.847

PM7_LUMO_Energy_ev -1.07

PM7_COSMO_Area_square_ang 661.87

PM7_COSMO_Volue_cubic_ang 934.94

PM7_Electron_Affinity_ev 1.07

PM7_Ionization_Energy_ev 8.847

PM7_Energy_Gap_ev 7.777

PM7_Global_Hardness_ev 3.8885

PM7_Global_Softness_ev 0.25716857400025717

PM7_Chemical_Potential_ev -4.9585

PM7_Electronigativity_ev 4.9585

PM7_Back_Donation_Energy_ev -0.972125

PM7_Electrophilicity_ev 3.161466150186447

OPENEYE_Name (2~{S},3~{R},4~{S},5~{R},6~{S})-5-[(2~{S},3~{S},4~{S},5~{R},6~{R})-6-carboxy-4,5-dihydroxy-3-[(~{E})-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoyl]oxy-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxy-phenyl)-4-oxo-chromen-7-yl]oxy-tetrahydropyran-2-carboxylic acid

SMILES c1cc(c(cc1C=CC(=O)OC2C(C(C(OC2OC3C(C(C(OC3Oc4cc5c(c(c4)O)c(=O)cc(o5)c6cc(c(c(c6)OC)O)OC)C(=O)O)O)O)C(=O)O)O)O)OC)O

Canonical_SMILES COc1cc(/C=C/C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@@H]2O)O)C(=O)O)O[C@H]2[C@H](Oc3cc(O)c4c(c3)oc(cc4=O)c3cc(OC)c(c(c3)OC)O)O[C@@H]([C@@H]([C@@H]2O)O)C(=O)O)ccc1O

InChI 1/C39H38O22/c1-53-21-8-14(4-6-17(21)40)5-7-25(43)58-34-30(47)28(45)33(37(51)52)60-39(34)61-35-31(48)29(46)32(36(49)50)59-38(35)56-16-11-18(41)26-19(42)13-20(57-22(26)12-16)15-9-23(54-2)27(44)24(10-15)55-3/h4-13,28-35,38-41,44-48H,1-3H3,(H,49,50)(H,51,52)/f/h49,51H

InChI_3D 1S/C39H38O22/c1-53-21-8-14(4-6-17(21)40)5-7-25(43)58-34-30(47)28(45)33(37(51)52)60-39(34)61-35-31(48)29(46)32(36(49)50)59-38(35)56-16-11-18(41)26-19(42)13-20(57-22(26)12-16)15-9-23(54-2)27(44)24(10-15)55-3/h4-13,28-35,38-41,44-48H,1-3H3,(H,49,50)(H,51,52)/b7-5+/t28-,29-,30+,31+,32+,33-,34+,35-,38-,39-/m1/s1

AuxInfo 1/1/N:39,37,38,1,22,2,23,5,3,4,7,6,19,10,8,16,12,17,21,20,15,11,13,14,24,9,18,29,30,31,32,28,27,33,34,26,25,36,35,47,48,40,41,49,52,53,54,55,43,51,42,50,59,57,58,56,44,60,46,45,61/E:(2,3)(9,10)(23,24)(49,50)(51,52)(54,55)/F:39,37,38,1,22,2,23,5,3,4,7,6,19,10,8,16,12,17,21,20,15,11,13,14,24,9,18,29,30,31,32,28,27,33,34,26,25,36,35,47,48,40,41,49,52,53,54,55,51,43,50,42,59,57,58,56,44,60,46,45,61/E:(2,3)(9,10)(23,24)(54,55)/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;d3s4;;s1d5;d6s9;s2;s3;d4;s5d12;s6d7;s7d9;d13s14;;s8d19;s9s19;s10;w22;s23;;;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;;;;d21;d24;d25;d26;s11s20;s27s35;s28s36;s12;s17;s18;s25;s26;s29;s30;s31;s32;s16s36;s13s37;s14s38;s15s39;s24s33;s34s35;s1;s2;s3;s4;s5;s6;s7;s19;s22;s23;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s47;s48;s49;s50;s51;s52;s53;s54;s55;/rC:-2.284,3.5514,0;-2.2973,4.5514,0;4.344,2.5014,0;5.208,.9968,0;-.549,3.5695,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;-1.4143,3.0579,0;1.7374,1.0057,0;-1.4321,5.063,0;5.2157,3.002,0;6.0797,1.4974,0;-.5535,4.5746,0;0,1.0057,0;.868,-.4978,0;6.088,2.5025,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-1.4053,2.0579,0;-.5349,1.5657,0;-.526,.5657,0;-1.8982,-3.4105,0;-5.2405,2.591,0;-.9158,-3.2232,0;-3.7172,1.7296,0;.0758,-3.388,0;-4.358,.9551,0;.7087,-2.6137,0;-4.0067,.0188,0;.3601,-1.6764,0;-3.0212,-.1509,0;-.6315,-1.5117,0;-2.3804,.6236,0;4.3488,4.5014,0;7.8117,1.4882,0;.2969,6.0836,0;2.5998,-1.5032,0;-1.3875,.058,0;-2.5515,-2.6534,0;-5.2494,3.591,0;2.6052,1.5109,0;-1.2745,-2.2843,0;-2.7252,1.5677,0;-1.4454,6.0629,0;.8671,-2.2478,0;6.9552,3.0005,0;-2.2271,-4.3548,0;-6.102,2.0834,0;1.6016,-4.245,0;-5.8657,.0667,0;1.5702,-2.106,0;-3.9963,-1.7312,0;-.8675,1.5031,0;5.2151,4.002,0;6.9431,.9928,0;.3073,5.0836,0;.3445,.0735,0;-2.1522,-.6457,0;-2.7144,3.2969,0;-2.7333,4.7962,0;3.9112,2.7518,0;5.2061,.4968,0;-.1142,3.3227,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;-1.8361,1.8041,0;-.1041,1.8196,0;-.9099,-3.7232,0;-3.5513,2.2012,0;-.0901,-3.8597,0;-4.6824,1.3355,0;1.0343,-2.9933,0;-4.4984,-.0719,0;.8518,-1.5857,0;-3.1899,-.6216,0;-.4642,-1.0405,0;-2.0571,.2421,0;4.099,4.0683,0;4.5985,4.9346,0;3.9156,4.7512,0;7.564,1.9226,0;8.0594,1.0539,0;8.2461,1.736,0;-.2031,6.0784,0;.7969,6.0887,0;.2917,6.5835,0;-1.8817,6.3071,0;.4339,-2.4976,0;6.9563,3.5005,0;-2.7183,-4.4484,0;-6.5373,2.3295,0;1.6075,-4.745,0;-6.3009,.3128,0;1.5658,-1.6061,0;-4.4278,-1.9838,0;

Duplicates ChEBI190330_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190330_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190330_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190330_s0.sdf

Formula	C₃₉H₃₈O₂₂
MW	858.72
InChIKey	JYRTYJUTHIUANS-RGVJGEEXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	99
Number_Heavy_Atoms	61
Number_Rings	6
Number_Bonds	104
Rotat_Bonds	23
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	22
HB_Donor	9
HB_Acceptor	13
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	22
Lipinski_Violations	3
XLogP3	0
XLogP	0.73
logP	0.0544
PSA	337.33
MR	200.563
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-789.66974
PM7_Total_Energy_ev	-11797.03502
PM7_Electronic_Energy_ev	-142278.45336
PM7_Dipole_Debye	6.17927
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.847
PM7_LUMO_Energy_ev	-1.07
PM7_COSMO_Area_square_ang	661.87
PM7_COSMO_Volue_cubic_ang	934.94
PM7_Electron_Affinity_ev	1.07
PM7_Ionization_Energy_ev	8.847
PM7_Energy_Gap_ev	7.777
PM7_Global_Hardness_ev	3.8885
PM7_Global_Softness_ev	0.25716857400025717
PM7_Chemical_Potential_ev	-4.9585
PM7_Electronigativity_ev	4.9585
PM7_Back_Donation_Energy_ev	-0.972125
PM7_Electrophilicity_ev	3.161466150186447
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{R},6~{S})-5-[(2~{S},3~{S},4~{S},5~{R},6~{R})-6-carboxy-4,5-dihydroxy-3-[(~{E})-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoyl]oxy-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxy-phenyl)-4-oxo-chromen-7-yl]oxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc(c(cc1C=CC(=O)OC2C(C(C(OC2OC3C(C(C(OC3Oc4cc5c(c(c4)O)c(=O)cc(o5)c6cc(c(c(c6)OC)O)OC)C(=O)O)O)O)C(=O)O)O)O)OC)O
Canonical_SMILES	COc1cc(/C=C/C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@@H]2O)O)C(=O)O)O[C@H]2[C@H](Oc3cc(O)c4c(c3)oc(cc4=O)c3cc(OC)c(c(c3)OC)O)O[C@@H]([C@@H]([C@@H]2O)O)C(=O)O)ccc1O
InChI	1/C39H38O22/c1-53-21-8-14(4-6-17(21)40)5-7-25(43)58-34-30(47)28(45)33(37(51)52)60-39(34)61-35-31(48)29(46)32(36(49)50)59-38(35)56-16-11-18(41)26-19(42)13-20(57-22(26)12-16)15-9-23(54-2)27(44)24(10-15)55-3/h4-13,28-35,38-41,44-48H,1-3H3,(H,49,50)(H,51,52)/f/h49,51H
InChI_3D	1S/C39H38O22/c1-53-21-8-14(4-6-17(21)40)5-7-25(43)58-34-30(47)28(45)33(37(51)52)60-39(34)61-35-31(48)29(46)32(36(49)50)59-38(35)56-16-11-18(41)26-19(42)13-20(57-22(26)12-16)15-9-23(54-2)27(44)24(10-15)55-3/h4-13,28-35,38-41,44-48H,1-3H3,(H,49,50)(H,51,52)/b7-5+/t28-,29-,30+,31+,32+,33-,34+,35-,38-,39-/m1/s1
AuxInfo	1/1/N:39,37,38,1,22,2,23,5,3,4,7,6,19,10,8,16,12,17,21,20,15,11,13,14,24,9,18,29,30,31,32,28,27,33,34,26,25,36,35,47,48,40,41,49,52,53,54,55,43,51,42,50,59,57,58,56,44,60,46,45,61/E:(2,3)(9,10)(23,24)(49,50)(51,52)(54,55)/F:39,37,38,1,22,2,23,5,3,4,7,6,19,10,8,16,12,17,21,20,15,11,13,14,24,9,18,29,30,31,32,28,27,33,34,26,25,36,35,47,48,40,41,49,52,53,54,55,51,43,50,42,59,57,58,56,44,60,46,45,61/E:(2,3)(9,10)(23,24)(54,55)/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;d3s4;;s1d5;d6s9;s2;s3;d4;s5d12;s6d7;s7d9;d13s14;;s8d19;s9s19;s10;w22;s23;;;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;;;;d21;d24;d25;d26;s11s20;s27s35;s28s36;s12;s17;s18;s25;s26;s29;s30;s31;s32;s16s36;s13s37;s14s38;s15s39;s24s33;s34s35;s1;s2;s3;s4;s5;s6;s7;s19;s22;s23;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s47;s48;s49;s50;s51;s52;s53;s54;s55;/rC:-2.284,3.5514,0;-2.2973,4.5514,0;4.344,2.5014,0;5.208,.9968,0;-.549,3.5695,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;-1.4143,3.0579,0;1.7374,1.0057,0;-1.4321,5.063,0;5.2157,3.002,0;6.0797,1.4974,0;-.5535,4.5746,0;0,1.0057,0;.868,-.4978,0;6.088,2.5025,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-1.4053,2.0579,0;-.5349,1.5657,0;-.526,.5657,0;-1.8982,-3.4105,0;-5.2405,2.591,0;-.9158,-3.2232,0;-3.7172,1.7296,0;.0758,-3.388,0;-4.358,.9551,0;.7087,-2.6137,0;-4.0067,.0188,0;.3601,-1.6764,0;-3.0212,-.1509,0;-.6315,-1.5117,0;-2.3804,.6236,0;4.3488,4.5014,0;7.8117,1.4882,0;.2969,6.0836,0;2.5998,-1.5032,0;-1.3875,.058,0;-2.5515,-2.6534,0;-5.2494,3.591,0;2.6052,1.5109,0;-1.2745,-2.2843,0;-2.7252,1.5677,0;-1.4454,6.0629,0;.8671,-2.2478,0;6.9552,3.0005,0;-2.2271,-4.3548,0;-6.102,2.0834,0;1.6016,-4.245,0;-5.8657,.0667,0;1.5702,-2.106,0;-3.9963,-1.7312,0;-.8675,1.5031,0;5.2151,4.002,0;6.9431,.9928,0;.3073,5.0836,0;.3445,.0735,0;-2.1522,-.6457,0;-2.7144,3.2969,0;-2.7333,4.7962,0;3.9112,2.7518,0;5.2061,.4968,0;-.1142,3.3227,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;-1.8361,1.8041,0;-.1041,1.8196,0;-.9099,-3.7232,0;-3.5513,2.2012,0;-.0901,-3.8597,0;-4.6824,1.3355,0;1.0343,-2.9933,0;-4.4984,-.0719,0;.8518,-1.5857,0;-3.1899,-.6216,0;-.4642,-1.0405,0;-2.0571,.2421,0;4.099,4.0683,0;4.5985,4.9346,0;3.9156,4.7512,0;7.564,1.9226,0;8.0594,1.0539,0;8.2461,1.736,0;-.2031,6.0784,0;.7969,6.0887,0;.2917,6.5835,0;-1.8817,6.3071,0;.4339,-2.4976,0;6.9563,3.5005,0;-2.7183,-4.4484,0;-6.5373,2.3295,0;1.6075,-4.745,0;-6.3009,.3128,0;1.5658,-1.6061,0;-4.4278,-1.9838,0;
Duplicates	ChEBI190330_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190330_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190330_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190330_s0.sdf