CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180859_s0 (96638)

Formula C₄₁H₄₄O₂₁

MW 872.79

InChIKey RGORSBALFNKUFH-ALWMSJCMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 106

Number_Heavy_Atoms 62

Number_Rings 6

Number_Bonds 111

Rotat_Bonds 27

Unbranched_Chain 2

Chiral_Centers 13

ONatoms 21

HB_Donor 11

HB_Acceptor 14

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 15

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 21

Lipinski_Violations 3

XLogP3 0

XLogP 0.06

logP -1.8272

PSA 338.35

MR 204.997

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -753.06522

PM7_Total_Energy_ev -11828.71946

PM7_Electronic_Energy_ev -121813.30866

PM7_Dipole_Debye 6.29101

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.148

PM7_LUMO_Energy_ev -1.108

PM7_COSMO_Area_square_ang 812.82

PM7_COSMO_Volue_cubic_ang 965.49

PM7_Electron_Affinity_ev 1.108

PM7_Ionization_Energy_ev 9.148

PM7_Energy_Gap_ev 8.04

PM7_Global_Hardness_ev 4.02

PM7_Global_Softness_ev 0.24875621890547264

PM7_Chemical_Potential_ev -5.128

PM7_Electronigativity_ev 5.128

PM7_Back_Donation_Energy_ev -1.005

PM7_Electrophilicity_ev 3.270694527363184

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S},6~{R})-6-[4-[(~{E})-3-[[(3~{R},4~{S},5~{R})-5-[(2~{S},3~{R},4~{R},5~{R},6~{R})-2-[4-[(~{E})-3-(2,4-dihydroxyphenyl)-3-oxo-prop-1-enyl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]oxy-3,4-dihydroxy-tetrahydrofuran-3-yl]methoxy]-3-oxo-prop-1-enyl]phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES c1cc(ccc1C=CC(=O)OCC2(COC(C2O)OC3C(C(C(OC3Oc4ccc(cc4)C=CC(=O)c5ccc(cc5O)O)CO)O)O)O)OC6C(C(C(C(O6)C(=O)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2ccc(cc2)/C=C/C(=O)c2ccc(cc2O)O)[C@@H]([C@@H]([C@H]1O)O)O[C@H]1OC[C@@]([C@@H]1O)(O)COC(=O)/C=C/c1ccc(cc1)O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O

InChI 1/C41H44O21/c42-16-27-29(47)31(49)35(39(60-27)59-23-10-1-19(2-11-23)5-13-25(44)24-12-7-21(43)15-26(24)45)62-40-36(52)41(55,18-57-40)17-56-28(46)14-6-20-3-8-22(9-4-20)58-38-33(51)30(48)32(50)34(61-38)37(53)54/h1-15,27,29-36,38-40,42-43,45,47-52,55H,16-18H2,(H,53,54)/f/h53H

InChI_3D 1S/C41H44O21/c42-16-27-29(47)31(49)35(39(60-27)59-23-10-1-19(2-11-23)5-13-25(44)24-12-7-21(43)15-26(24)45)62-40-36(52)41(55,18-57-40)17-56-28(46)14-6-20-3-8-22(9-4-20)58-38-33(51)30(48)32(50)34(61-38)37(53)54/h1-15,27,29-36,38-40,42-43,45,47-52,55H,16-18H2,(H,53,54)/b13-5+,14-6+/t27-,29+,30+,31-,32-,33+,34-,35-,36-,38+,39-,40-,41+/m1/s1

AuxInfo 1/1/N:3,4,1,2,19,20,10,6,7,8,9,5,21,22,11,40,41,26,12,13,17,15,16,14,23,18,35,24,31,29,30,28,32,27,33,34,25,36,37,38,39,58,48,42,49,43,54,52,53,51,55,56,44,50,57,61,45,59,60,47,46,62/E:(1,2)(3,4)(8,9)(10,11)(53,54)/F:3,4,1,2,19,20,10,6,7,8,9,5,21,22,11,40,41,26,12,13,17,15,16,14,23,18,35,24,31,29,30,28,32,27,33,34,25,36,37,38,39,58,48,42,49,43,54,52,53,51,55,56,50,44,57,61,45,59,60,47,46,62/E:(1,2)(3,4)(8,9)(10,11)/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;d3;s4;d5;;s3d4;s1d2;s5;s6d7;s8d9;s10d11;s11d14;s12;s13;w19;w20;s14s21;s22;;;s25;s27;s28;;s30;s29;s30;;s31;s32;s33;s34;s26s34;s35;s39;d23;d24;d25;s26s38;s27s36;s35s37;s17;s18;s25;s28;s29;s30;s31;s32;s34;s39;s40;s15s36;s16s37;s24s41;s33s38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s20;s21;s22;s26;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s40;s40;s41;s41;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;/rC:3.8369,2.0128,0;3.5424,3.7226,0;17.7948,6.0049,0;17.3651,4.3239,0;19.8349,1.9033,0;2.8463,1.8421,0;2.5517,3.5519,0;16.8209,6.2538,0;16.3912,4.5728,0;20.1049,.9404,0;21.7769,1.404,0;18.0619,5.0412,0;4.1799,2.9521,0;20.5396,2.6202,0;2.1987,2.6108,0;16.1141,5.539,0;21.0723,.6871,0;21.5141,2.3741,0;19.0308,4.7935,0;5.1654,3.1219,0;19.3008,3.8307,0;5.5111,4.0602,0;20.2696,3.583,0;6.4966,4.23,0;-1.2132,2.441,0;9.6175,4.6358,0;-.8675,1.5027,0;-.8675,.4975,0;;13.9706,8.6612,0;14.9651,8.7667,0;.8675,.4975,0;13.5594,7.7496,0;10.4818,6.0082,0;15.5543,7.9523,0;.8675,1.5027,0;14.1487,6.9353,0;11.1208,5.2391,0;9.5524,5.6352,0;16.77,9.2112,0;7.8278,5.3381,0;20.9685,4.2983,0;7.1364,3.4614,0;-.5734,3.2096,0;10.5916,4.3901,0;0,2.0104,0;15.1491,7.0325,0;21.338,-.277,0;22.2151,3.0873,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;12.2738,9.0896,0;14.4827,10.4489,0;1.8525,.6702,0;9.6652,7.556,0;9.2798,6.5973,0;17.4646,9.9305,0;1.2132,2.441,0;14.4187,5.9724,0;6.8423,5.1683,0;12.3401,6.4944,0;4.1574,1.6289,0;3.7159,4.1915,0;18.1447,6.362,0;17.5008,3.8427,0;19.3507,2.0278,0;2.6748,1.3724,0;2.233,3.9371,0;16.6873,6.7356,0;16.0428,4.2142,0;19.7544,.5838,0;22.2606,1.2773,0;19.3802,5.1512,0;5.4853,2.7376,0;18.9513,3.4731,0;5.1912,4.4445,0;9.5463,4.1409,0;9.1179,4.6553,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;14.006,9.16,0;15.4147,8.9854,0;1.0376,.0273,0;13.146,8.0308,0;10.8975,6.2861,0;15.9694,7.6735,0;1.3597,1.4149,0;13.6984,6.7178,0;11.5145,4.9309,0;16.4103,9.5585,0;17.1296,8.8638,0;7.9127,4.8454,0;7.7429,5.8309,0;21.8219,-.4029,0;22.0816,3.5691,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;12.1374,9.5706,0;14.8301,10.8086,0;2.1735,.2869,0;9.9315,7.9792,0;8.795,6.7198,0;17.3268,10.4111,0;

Duplicates ChEBI180859_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180859_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180859_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180859_s0.sdf

Formula	C₄₁H₄₄O₂₁
MW	872.79
InChIKey	RGORSBALFNKUFH-ALWMSJCMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	106
Number_Heavy_Atoms	62
Number_Rings	6
Number_Bonds	111
Rotat_Bonds	27
Unbranched_Chain	2
Chiral_Centers	13
ONatoms	21
HB_Donor	11
HB_Acceptor	14
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	15
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	21
Lipinski_Violations	3
XLogP3	0
XLogP	0.06
logP	-1.8272
PSA	338.35
MR	204.997
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-753.06522
PM7_Total_Energy_ev	-11828.71946
PM7_Electronic_Energy_ev	-121813.30866
PM7_Dipole_Debye	6.29101
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.148
PM7_LUMO_Energy_ev	-1.108
PM7_COSMO_Area_square_ang	812.82
PM7_COSMO_Volue_cubic_ang	965.49
PM7_Electron_Affinity_ev	1.108
PM7_Ionization_Energy_ev	9.148
PM7_Energy_Gap_ev	8.04
PM7_Global_Hardness_ev	4.02
PM7_Global_Softness_ev	0.24875621890547264
PM7_Chemical_Potential_ev	-5.128
PM7_Electronigativity_ev	5.128
PM7_Back_Donation_Energy_ev	-1.005
PM7_Electrophilicity_ev	3.270694527363184
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-6-[4-[(~{E})-3-[[(3~{R},4~{S},5~{R})-5-[(2~{S},3~{R},4~{R},5~{R},6~{R})-2-[4-[(~{E})-3-(2,4-dihydroxyphenyl)-3-oxo-prop-1-enyl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]oxy-3,4-dihydroxy-tetrahydrofuran-3-yl]methoxy]-3-oxo-prop-1-enyl]phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc(ccc1C=CC(=O)OCC2(COC(C2O)OC3C(C(C(OC3Oc4ccc(cc4)C=CC(=O)c5ccc(cc5O)O)CO)O)O)O)OC6C(C(C(C(O6)C(=O)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2ccc(cc2)/C=C/C(=O)c2ccc(cc2O)O)[C@@H]([C@@H]([C@H]1O)O)O[C@H]1OC[C@@]([C@@H]1O)(O)COC(=O)/C=C/c1ccc(cc1)O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O
InChI	1/C41H44O21/c42-16-27-29(47)31(49)35(39(60-27)59-23-10-1-19(2-11-23)5-13-25(44)24-12-7-21(43)15-26(24)45)62-40-36(52)41(55,18-57-40)17-56-28(46)14-6-20-3-8-22(9-4-20)58-38-33(51)30(48)32(50)34(61-38)37(53)54/h1-15,27,29-36,38-40,42-43,45,47-52,55H,16-18H2,(H,53,54)/f/h53H
InChI_3D	1S/C41H44O21/c42-16-27-29(47)31(49)35(39(60-27)59-23-10-1-19(2-11-23)5-13-25(44)24-12-7-21(43)15-26(24)45)62-40-36(52)41(55,18-57-40)17-56-28(46)14-6-20-3-8-22(9-4-20)58-38-33(51)30(48)32(50)34(61-38)37(53)54/h1-15,27,29-36,38-40,42-43,45,47-52,55H,16-18H2,(H,53,54)/b13-5+,14-6+/t27-,29+,30+,31-,32-,33+,34-,35-,36-,38+,39-,40-,41+/m1/s1
AuxInfo	1/1/N:3,4,1,2,19,20,10,6,7,8,9,5,21,22,11,40,41,26,12,13,17,15,16,14,23,18,35,24,31,29,30,28,32,27,33,34,25,36,37,38,39,58,48,42,49,43,54,52,53,51,55,56,44,50,57,61,45,59,60,47,46,62/E:(1,2)(3,4)(8,9)(10,11)(53,54)/F:3,4,1,2,19,20,10,6,7,8,9,5,21,22,11,40,41,26,12,13,17,15,16,14,23,18,35,24,31,29,30,28,32,27,33,34,25,36,37,38,39,58,48,42,49,43,54,52,53,51,55,56,50,44,57,61,45,59,60,47,46,62/E:(1,2)(3,4)(8,9)(10,11)/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;d3;s4;d5;;s3d4;s1d2;s5;s6d7;s8d9;s10d11;s11d14;s12;s13;w19;w20;s14s21;s22;;;s25;s27;s28;;s30;s29;s30;;s31;s32;s33;s34;s26s34;s35;s39;d23;d24;d25;s26s38;s27s36;s35s37;s17;s18;s25;s28;s29;s30;s31;s32;s34;s39;s40;s15s36;s16s37;s24s41;s33s38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s20;s21;s22;s26;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s40;s40;s41;s41;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;/rC:3.8369,2.0128,0;3.5424,3.7226,0;17.7948,6.0049,0;17.3651,4.3239,0;19.8349,1.9033,0;2.8463,1.8421,0;2.5517,3.5519,0;16.8209,6.2538,0;16.3912,4.5728,0;20.1049,.9404,0;21.7769,1.404,0;18.0619,5.0412,0;4.1799,2.9521,0;20.5396,2.6202,0;2.1987,2.6108,0;16.1141,5.539,0;21.0723,.6871,0;21.5141,2.3741,0;19.0308,4.7935,0;5.1654,3.1219,0;19.3008,3.8307,0;5.5111,4.0602,0;20.2696,3.583,0;6.4966,4.23,0;-1.2132,2.441,0;9.6175,4.6358,0;-.8675,1.5027,0;-.8675,.4975,0;;13.9706,8.6612,0;14.9651,8.7667,0;.8675,.4975,0;13.5594,7.7496,0;10.4818,6.0082,0;15.5543,7.9523,0;.8675,1.5027,0;14.1487,6.9353,0;11.1208,5.2391,0;9.5524,5.6352,0;16.77,9.2112,0;7.8278,5.3381,0;20.9685,4.2983,0;7.1364,3.4614,0;-.5734,3.2096,0;10.5916,4.3901,0;0,2.0104,0;15.1491,7.0325,0;21.338,-.277,0;22.2151,3.0873,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;12.2738,9.0896,0;14.4827,10.4489,0;1.8525,.6702,0;9.6652,7.556,0;9.2798,6.5973,0;17.4646,9.9305,0;1.2132,2.441,0;14.4187,5.9724,0;6.8423,5.1683,0;12.3401,6.4944,0;4.1574,1.6289,0;3.7159,4.1915,0;18.1447,6.362,0;17.5008,3.8427,0;19.3507,2.0278,0;2.6748,1.3724,0;2.233,3.9371,0;16.6873,6.7356,0;16.0428,4.2142,0;19.7544,.5838,0;22.2606,1.2773,0;19.3802,5.1512,0;5.4853,2.7376,0;18.9513,3.4731,0;5.1912,4.4445,0;9.5463,4.1409,0;9.1179,4.6553,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;14.006,9.16,0;15.4147,8.9854,0;1.0376,.0273,0;13.146,8.0308,0;10.8975,6.2861,0;15.9694,7.6735,0;1.3597,1.4149,0;13.6984,6.7178,0;11.5145,4.9309,0;16.4103,9.5585,0;17.1296,8.8638,0;7.9127,4.8454,0;7.7429,5.8309,0;21.8219,-.4029,0;22.0816,3.5691,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;12.1374,9.5706,0;14.8301,10.8086,0;2.1735,.2869,0;9.9315,7.9792,0;8.795,6.7198,0;17.3268,10.4111,0;
Duplicates	ChEBI180859_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180859_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180859_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180859_s0.sdf