CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185401_s0 (100034)

Formula C₄₃H₄₂O₂₇

MW 990.79

InChIKey SPAFPIYZLSWKDV-AHUADOEENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 112

Number_Heavy_Atoms 70

Number_Rings 7

Number_Bonds 118

Rotat_Bonds 28

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 27

HB_Donor 13

HB_Acceptor 18

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 16

Lipinski_HB_Donors 13

Lipinski_HB_Acceptors 27

Lipinski_Violations 3

XLogP3 0

XLogP -1.31

logP -2.6918

PSA 435.32

MR 222.334

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1004.63927

PM7_Total_Energy_ev -13819.21193

PM7_Electronic_Energy_ev -178384.16819

PM7_Dipole_Debye 5.6979

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.075

PM7_LUMO_Energy_ev -1.162

PM7_COSMO_Area_square_ang 746

PM7_COSMO_Volue_cubic_ang 1069.88

PM7_Electron_Affinity_ev 1.162

PM7_Ionization_Energy_ev 9.075

PM7_Energy_Gap_ev 7.913

PM7_Global_Hardness_ev 3.9565

PM7_Global_Softness_ev 0.2527486414760521

PM7_Chemical_Potential_ev -5.1185

PM7_Electronigativity_ev 5.1185

PM7_Back_Donation_Energy_ev -0.989125

PM7_Electrophilicity_ev 3.3108861683305952

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

SMILES c1cc(c(cc1c2cc(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)OC(=O)C=Cc6ccc(c(c6)OC)O)O)OC7C(C(C(C(O7)C(=O)O)O)O)O

Canonical_SMILES COc1cc(/C=C/C(=O)O[C@@H]2[C@@H](O[C@H]3[C@H](Oc4cc(O)c5c(c4)oc(cc5=O)c4ccc(c(c4)O)O[C@H]4O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]4O)O)O)O[C@@H]([C@@H]([C@H]3O)O)C(=O)O)O[C@H]([C@@H]([C@@H]2O)O)C(=O)O)ccc1O

InChI 1/C43H42O27/c1-62-22-8-13(2-5-16(22)44)3-7-24(48)66-36-30(53)28(51)35(40(60)61)69-43(36)70-37-31(54)29(52)34(39(58)59)68-42(37)63-15-10-18(46)25-19(47)12-21(64-23(25)11-15)14-4-6-20(17(45)9-14)65-41-32(55)26(49)27(50)33(67-41)38(56)57/h2-12,26-37,41-46,49-55H,1H3,(H,56,57)(H,58,59)(H,60,61)/f/h56,58,60H

InChI_3D 1S/C43H42O27/c1-62-22-8-13(2-5-16(22)44)3-7-24(48)66-36-30(53)28(51)35(40(60)61)69-43(36)70-37-31(54)29(52)34(39(58)59)68-42(37)63-15-10-18(46)25-19(47)12-21(64-23(25)11-15)14-4-6-20(17(45)9-14)65-41-32(55)26(49)27(50)33(67-41)38(56)57/h2-12,26-37,41-46,49-55H,1H3,(H,56,57)(H,58,59)(H,60,61)/b7-3+/t26-,27+,28+,29+,30-,31+,32-,33+,34-,35+,36-,37+,41-,42+,43+/m0/s1

AuxInfo 1/1/N:43,2,22,1,4,3,23,6,5,8,7,19,11,9,17,13,15,18,21,14,20,16,12,24,10,34,31,32,33,35,36,37,28,30,29,38,39,25,27,26,40,42,41,53,54,55,44,45,62,59,60,61,63,64,65,46,56,48,58,47,57,68,67,49,66,69,50,52,51,70/E:(56,57)(58,59)(60,61)/F:43,2,22,1,4,3,23,6,5,8,7,19,11,9,17,13,15,18,21,14,20,16,12,24,10,34,31,32,33,35,36,37,28,30,29,38,39,25,27,26,40,42,41,53,54,55,44,45,62,59,60,61,63,64,65,56,46,58,48,57,47,68,67,49,66,69,50,52,51,70/rA:112cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s1d5;;s2d6;d7s10;s4;s3;s5d14;s6d13;s7d8;s8d10;;s9d19;s10s19;s11;w22;s23;;;;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;;d21;d24;d25;d26;d27;s12s20;s28s40;s29s41;s30s42;s13;s15;s18;s25;s26;s27;s31;s32;s33;s34;s35;s36;s37;s14s40;s17s42;s16s43;s24s38;s39s41;s1;s2;s3;s4;s5;s6;s7;s8;s19;s22;s23;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s43;s43;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;s64;s65;/rC:4.3484,2.5014,0;-2.284,3.5514,0;5.2134,3.0032,0;-2.2973,4.5514,0;5.2147,.998,0;-.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;6.0835,2.4998,0;6.0885,1.4947,0;-.5535,4.5746,0;0,1.0057,0;.868,-.4978,0;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;9.2236,3.8451,0;-1.8982,-3.4105,0;-5.2405,2.591,0;8.5732,4.6048,0;-.9158,-3.2232,0;-3.7172,1.7296,0;8.2237,5.5473,0;.0758,-3.388,0;-4.358,.9551,0;7.2374,5.7121,0;.7087,-2.6137,0;-4.0067,.0188,0;6.597,4.9441,0;.3601,-1.6764,0;-3.0212,-.1509,0;6.9464,4.0016,0;-.6315,-1.5117,0;-2.3804,.6236,0;.2969,6.0836,0;2.5998,-1.5032,0;-1.3875,.058,0;8.8909,2.9021,0;-2.5515,-2.6534,0;-5.2494,3.591,0;2.6052,1.5109,0;7.9363,3.8271,0;-1.2745,-2.2843,0;-2.7252,1.5677,0;-1.4454,6.0629,0;6.9541,.9939,0;.8671,-2.2478,0;10.2066,4.0286,0;-2.2271,-4.3548,0;-6.102,2.0834,0;8.2099,7.2972,0;1.6016,-4.245,0;-5.8657,.0667,0;5.7175,6.5795,0;1.5702,-2.106,0;-3.9963,-1.7312,0;5.7335,4.4397,0;6.9485,3.0016,0;-.8675,1.5031,0;.3073,5.0836,0;.3445,.0735,0;-2.1522,-.6457,0;3.9156,2.7518,0;-2.7144,3.2969,0;5.2131,3.5032,0;-2.7333,4.7962,0;5.2128,.498,0;-.1142,3.3227,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;-1.8361,1.8041,0;-.1041,1.8196,0;9.0042,4.8582,0;-.9099,-3.7232,0;-3.5513,2.2012,0;8.7155,5.6375,0;-.0901,-3.8597,0;-4.6824,1.3355,0;7.4051,6.1832,0;1.0343,-2.9933,0;-4.4984,-.0719,0;6.274,5.3258,0;.8518,-1.5857,0;-3.1899,-.6216,0;6.4544,3.9128,0;-.4642,-1.0405,0;-2.0571,.2421,0;-.2031,6.0784,0;.7969,6.0887,0;.2917,6.5835,0;-1.8817,6.3071,0;7.3874,1.2435,0;.4339,-2.4976,0;10.5318,3.6488,0;-2.7183,-4.4484,0;-6.5373,2.3295,0;8.6409,7.5506,0;1.6075,-4.745,0;-6.3009,.3128,0;5.715,7.0795,0;1.5658,-1.6061,0;-4.4278,-1.9838,0;5.2992,4.6875,0;

Duplicates ChEBI185401_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185401_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185401_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185401_s0.sdf

Formula	C₄₃H₄₂O₂₇
MW	990.79
InChIKey	SPAFPIYZLSWKDV-AHUADOEENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	112
Number_Heavy_Atoms	70
Number_Rings	7
Number_Bonds	118
Rotat_Bonds	28
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	27
HB_Donor	13
HB_Acceptor	18
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	16
Lipinski_HB_Donors	13
Lipinski_HB_Acceptors	27
Lipinski_Violations	3
XLogP3	0
XLogP	-1.31
logP	-2.6918
PSA	435.32
MR	222.334
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1004.63927
PM7_Total_Energy_ev	-13819.21193
PM7_Electronic_Energy_ev	-178384.16819
PM7_Dipole_Debye	5.6979
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.075
PM7_LUMO_Energy_ev	-1.162
PM7_COSMO_Area_square_ang	746
PM7_COSMO_Volue_cubic_ang	1069.88
PM7_Electron_Affinity_ev	1.162
PM7_Ionization_Energy_ev	9.075
PM7_Energy_Gap_ev	7.913
PM7_Global_Hardness_ev	3.9565
PM7_Global_Softness_ev	0.2527486414760521
PM7_Chemical_Potential_ev	-5.1185
PM7_Electronigativity_ev	5.1185
PM7_Back_Donation_Energy_ev	-0.989125
PM7_Electrophilicity_ev	3.3108861683305952
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-6-[4-[7-[(2~{S},3~{R},4~{R},5~{R},6~{S})-6-carboxy-3-[(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-4,5-dihydroxy-tetrahydropyran-2-yl]oxy-5-hydroxy-4-oxo-chromen-2-yl]-2-hydroxy-phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc(c(cc1c2cc(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)OC(=O)C=Cc6ccc(c(c6)OC)O)O)OC7C(C(C(C(O7)C(=O)O)O)O)O
Canonical_SMILES	COc1cc(/C=C/C(=O)O[C@@H]2[C@@H](O[C@H]3[C@H](Oc4cc(O)c5c(c4)oc(cc5=O)c4ccc(c(c4)O)O[C@H]4O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]4O)O)O)O[C@@H]([C@@H]([C@H]3O)O)C(=O)O)O[C@H]([C@@H]([C@@H]2O)O)C(=O)O)ccc1O
InChI	1/C43H42O27/c1-62-22-8-13(2-5-16(22)44)3-7-24(48)66-36-30(53)28(51)35(40(60)61)69-43(36)70-37-31(54)29(52)34(39(58)59)68-42(37)63-15-10-18(46)25-19(47)12-21(64-23(25)11-15)14-4-6-20(17(45)9-14)65-41-32(55)26(49)27(50)33(67-41)38(56)57/h2-12,26-37,41-46,49-55H,1H3,(H,56,57)(H,58,59)(H,60,61)/f/h56,58,60H
InChI_3D	1S/C43H42O27/c1-62-22-8-13(2-5-16(22)44)3-7-24(48)66-36-30(53)28(51)35(40(60)61)69-43(36)70-37-31(54)29(52)34(39(58)59)68-42(37)63-15-10-18(46)25-19(47)12-21(64-23(25)11-15)14-4-6-20(17(45)9-14)65-41-32(55)26(49)27(50)33(67-41)38(56)57/h2-12,26-37,41-46,49-55H,1H3,(H,56,57)(H,58,59)(H,60,61)/b7-3+/t26-,27+,28+,29+,30-,31+,32-,33+,34-,35+,36-,37+,41-,42+,43+/m0/s1
AuxInfo	1/1/N:43,2,22,1,4,3,23,6,5,8,7,19,11,9,17,13,15,18,21,14,20,16,12,24,10,34,31,32,33,35,36,37,28,30,29,38,39,25,27,26,40,42,41,53,54,55,44,45,62,59,60,61,63,64,65,46,56,48,58,47,57,68,67,49,66,69,50,52,51,70/E:(56,57)(58,59)(60,61)/F:43,2,22,1,4,3,23,6,5,8,7,19,11,9,17,13,15,18,21,14,20,16,12,24,10,34,31,32,33,35,36,37,28,30,29,38,39,25,27,26,40,42,41,53,54,55,44,45,62,59,60,61,63,64,65,56,46,58,48,57,47,68,67,49,66,69,50,52,51,70/rA:112cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s1d5;;s2d6;d7s10;s4;s3;s5d14;s6d13;s7d8;s8d10;;s9d19;s10s19;s11;w22;s23;;;;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;;d21;d24;d25;d26;d27;s12s20;s28s40;s29s41;s30s42;s13;s15;s18;s25;s26;s27;s31;s32;s33;s34;s35;s36;s37;s14s40;s17s42;s16s43;s24s38;s39s41;s1;s2;s3;s4;s5;s6;s7;s8;s19;s22;s23;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s43;s43;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;s64;s65;/rC:4.3484,2.5014,0;-2.284,3.5514,0;5.2134,3.0032,0;-2.2973,4.5514,0;5.2147,.998,0;-.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;6.0835,2.4998,0;6.0885,1.4947,0;-.5535,4.5746,0;0,1.0057,0;.868,-.4978,0;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;9.2236,3.8451,0;-1.8982,-3.4105,0;-5.2405,2.591,0;8.5732,4.6048,0;-.9158,-3.2232,0;-3.7172,1.7296,0;8.2237,5.5473,0;.0758,-3.388,0;-4.358,.9551,0;7.2374,5.7121,0;.7087,-2.6137,0;-4.0067,.0188,0;6.597,4.9441,0;.3601,-1.6764,0;-3.0212,-.1509,0;6.9464,4.0016,0;-.6315,-1.5117,0;-2.3804,.6236,0;.2969,6.0836,0;2.5998,-1.5032,0;-1.3875,.058,0;8.8909,2.9021,0;-2.5515,-2.6534,0;-5.2494,3.591,0;2.6052,1.5109,0;7.9363,3.8271,0;-1.2745,-2.2843,0;-2.7252,1.5677,0;-1.4454,6.0629,0;6.9541,.9939,0;.8671,-2.2478,0;10.2066,4.0286,0;-2.2271,-4.3548,0;-6.102,2.0834,0;8.2099,7.2972,0;1.6016,-4.245,0;-5.8657,.0667,0;5.7175,6.5795,0;1.5702,-2.106,0;-3.9963,-1.7312,0;5.7335,4.4397,0;6.9485,3.0016,0;-.8675,1.5031,0;.3073,5.0836,0;.3445,.0735,0;-2.1522,-.6457,0;3.9156,2.7518,0;-2.7144,3.2969,0;5.2131,3.5032,0;-2.7333,4.7962,0;5.2128,.498,0;-.1142,3.3227,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;-1.8361,1.8041,0;-.1041,1.8196,0;9.0042,4.8582,0;-.9099,-3.7232,0;-3.5513,2.2012,0;8.7155,5.6375,0;-.0901,-3.8597,0;-4.6824,1.3355,0;7.4051,6.1832,0;1.0343,-2.9933,0;-4.4984,-.0719,0;6.274,5.3258,0;.8518,-1.5857,0;-3.1899,-.6216,0;6.4544,3.9128,0;-.4642,-1.0405,0;-2.0571,.2421,0;-.2031,6.0784,0;.7969,6.0887,0;.2917,6.5835,0;-1.8817,6.3071,0;7.3874,1.2435,0;.4339,-2.4976,0;10.5318,3.6488,0;-2.7183,-4.4484,0;-6.5373,2.3295,0;8.6409,7.5506,0;1.6075,-4.745,0;-6.3009,.3128,0;5.715,7.0795,0;1.5658,-1.6061,0;-4.4278,-1.9838,0;5.2992,4.6875,0;
Duplicates	ChEBI185401_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185401_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185401_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185401_s0.sdf