CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31741 (9735)

Formula C₄₂H₄₆O₂₃

MW 918.81

InChIKey LFLDSGWMOQHQIG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 111

Number_Heavy_Atoms 65

Number_Rings 7

Number_Bonds 117

Rotat_Bonds 27

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 23

HB_Donor 13

HB_Acceptor 15

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 16

Lipinski_HB_Donors 13

Lipinski_HB_Acceptors 23

Lipinski_Violations 3

XLogP3 0

XLogP -2.48

logP -2.6262

PSA 374.88

MR 214.273

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -866.54605

PM7_Total_Energy_ev -12569.2517

PM7_Electronic_Energy_ev -171220.38701

PM7_Dipole_Debye 3.92415

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.363

PM7_LUMO_Energy_ev -1.103

PM7_COSMO_Area_square_ang 653.68

PM7_COSMO_Volue_cubic_ang 1036.64

PM7_Electron_Affinity_ev 1.103

PM7_Ionization_Energy_ev 9.363

PM7_Energy_Gap_ev 8.26

PM7_Global_Hardness_ev 4.13

PM7_Global_Softness_ev 0.24213075060532688

PM7_Chemical_Potential_ev -5.233

PM7_Electronigativity_ev 5.233

PM7_Back_Donation_Energy_ev -1.0325

PM7_Electrophilicity_ev 3.315289225181598

OPENEYE_Name [(2~{R},3~{S},4~{S},5~{R},6~{S})-6-[(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl (~{E})-3-(4-hydroxyphenyl)prop-2-enoate

SMILES c1cc(ccc1c2c(c(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)COC(=O)C=Cc7ccc(cc7)O)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)CO)Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(cc2)O)[C@H]([C@@H]([C@H]1O)O)O

InChI 1/C42H46O23/c43-13-23-29(51)34(56)39(41(60-23)63-37-31(53)27-21(48)11-20(47)12-22(27)59-36(37)17-4-8-19(46)9-5-17)65-42-38(33(55)28(50)24(14-44)61-42)64-40-35(57)32(54)30(52)25(62-40)15-58-26(49)10-3-16-1-6-18(45)7-2-16/h1-12,23-25,28-30,32-35,38-48,50-52,54-57H,13-15H2

InChI_3D 1S/C42H46O23/c43-13-23-29(51)34(56)39(41(60-23)63-37-31(53)27-21(48)11-20(47)12-22(27)59-36(37)17-4-8-19(46)9-5-17)65-42-38(33(55)28(50)24(14-44)61-42)64-40-35(57)32(54)30(52)25(62-40)15-58-26(49)10-3-16-1-6-18(45)7-2-16/h1-12,23-25,28-30,32-35,38-48,50-52,54-57H,13-15H2/b10-3+/t23-,24-,25-,28-,29-,30-,32+,33+,34+,35-,38-,39-,40+,41+,42+/m1/s1

AuxInfo 1/0/N:3,4,22,1,2,7,8,5,6,23,10,9,40,41,42,13,11,16,15,17,18,14,35,36,34,24,12,30,29,28,20,25,27,26,31,19,21,33,32,37,38,39,60,61,50,49,51,52,44,58,57,56,43,53,55,54,59,63,45,47,48,46,62,64,65/E:(1,2)(4,5)(6,7)(8,9)/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;;s3d4;d9s12;s5d6;s7d8;s9d10;s10d12;s11;s12;d19s20;s13;w22;s23;;;;s25;s26;s27;s25;s26;s27;s28;s29;s30;s31;s32;s33;s35;s36;s34;d20;d24;s14s19;s34s37;s35s38;s36s39;s15;s16;s17;s18;s25;s26;s27;s28;s29;s30;s31;s40;s41;s21s38;s24s42;s33s37;s32s39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s23;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s40;s41;s41;s42;s42;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;/rC:4.344,2.5014,0;5.208,.9968,0;14.6059,-7.5029,0;13.2887,-6.3738,0;5.2157,3.002,0;6.0797,1.4974,0;15.2601,-6.7398,0;13.9429,-5.6106,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;13.6235,-7.3161,0;1.7374,1.0057,0;6.088,2.5025,0;14.9319,-5.7897,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;12.9727,-8.0753,0;11.9897,-7.8913,0;11.3389,-8.6505,0;7.7179,-11.0915,0;4.6855,-4.3418,0;8.4198,-6.8061,0;8.7043,-10.9272,0;3.7,-4.1722,0;9.0684,-6.0449,0;7.0779,-10.323,0;5.3296,-3.5768,0;7.4353,-6.6308,0;9.0543,-9.9849,0;3.355,-3.2281,0;8.7289,-5.0987,0;7.4279,-9.3807,0;4.9846,-2.6326,0;7.0958,-5.6846,0;1.8423,-4.108,0;8.7439,-3.3488,0;9.7052,-9.2257,0;2.5998,-1.5032,0;11.671,-9.5937,0;2.6052,1.5109,0;8.4179,-9.2069,0;3.9956,-2.4535,0;7.7409,-4.9138,0;6.9552,3.0005,0;15.5828,-5.0305,0;-.8675,1.5031,0;.8675,-1.4978,0;6.1974,-11.9579,0;5.5517,-4.8415,0;8.0744,-7.7445,0;8.6894,-12.6771,0;3.7056,-5.9222,0;10.1845,-7.3928,0;5.5673,-9.4395,0;.9779,-4.6108,0;8.7524,-2.3488,0;4.9893,-.8827,0;10.356,-8.4665,0;7.4306,-8.3808,0;6.4536,-4.9181,0;3.9112,2.7518,0;5.2061,.4968,0;14.7713,-7.9748,0;12.7971,-6.2825,0;5.2154,3.502,0;6.5114,1.2451,0;15.7513,-6.8332,0;13.7754,-5.1394,0;.8678,2.0138,0;-.4327,-.2506,0;13.1387,-8.5469,0;11.8237,-7.4196,0;7.8853,-11.5626,0;4.5156,-4.812,0;8.8514,-7.0585,0;9.196,-11.0178,0;3.2078,-4.2602,0;9.5028,-5.7973,0;6.7547,-10.7046,0;5.7625,-3.3267,0;6.9426,-6.7158,0;9.4852,-10.2386,0;3.0316,-2.8468,0;9.2219,-5.0151,0;6.9359,-9.2916,0;5.4771,-2.5462,0;6.6622,-5.9335,0;2.0937,-4.5402,0;1.5909,-3.6758,0;9.2439,-3.3531,0;8.2439,-3.3445,0;10.0848,-9.5511,0;9.3256,-8.9003,0;6.9563,3.5005,0;16.0742,-5.1225,0;-1.2998,1.2518,0;.4343,-1.7476,0;6.1946,-12.4579,0;5.5519,-5.3415,0;8.3944,-8.1287,0;9.1202,-12.9308,0;3.2734,-6.1736,0;10.6774,-7.3092,0;5.1329,-9.6871,0;.5441,-4.3622,0;9.1876,-2.1025,0;

Duplicates ChEBI31741

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31741.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31741.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31741.sdf

Formula	C₄₂H₄₆O₂₃
MW	918.81
InChIKey	LFLDSGWMOQHQIG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	111
Number_Heavy_Atoms	65
Number_Rings	7
Number_Bonds	117
Rotat_Bonds	27
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	23
HB_Donor	13
HB_Acceptor	15
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	16
Lipinski_HB_Donors	13
Lipinski_HB_Acceptors	23
Lipinski_Violations	3
XLogP3	0
XLogP	-2.48
logP	-2.6262
PSA	374.88
MR	214.273
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-866.54605
PM7_Total_Energy_ev	-12569.2517
PM7_Electronic_Energy_ev	-171220.38701
PM7_Dipole_Debye	3.92415
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.363
PM7_LUMO_Energy_ev	-1.103
PM7_COSMO_Area_square_ang	653.68
PM7_COSMO_Volue_cubic_ang	1036.64
PM7_Electron_Affinity_ev	1.103
PM7_Ionization_Energy_ev	9.363
PM7_Energy_Gap_ev	8.26
PM7_Global_Hardness_ev	4.13
PM7_Global_Softness_ev	0.24213075060532688
PM7_Chemical_Potential_ev	-5.233
PM7_Electronigativity_ev	5.233
PM7_Back_Donation_Energy_ev	-1.0325
PM7_Electrophilicity_ev	3.315289225181598
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{R},6~{S})-6-[(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl (~{E})-3-(4-hydroxyphenyl)prop-2-enoate
SMILES	c1cc(ccc1c2c(c(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)COC(=O)C=Cc7ccc(cc7)O)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)CO)Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(cc2)O)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C42H46O23/c43-13-23-29(51)34(56)39(41(60-23)63-37-31(53)27-21(48)11-20(47)12-22(27)59-36(37)17-4-8-19(46)9-5-17)65-42-38(33(55)28(50)24(14-44)61-42)64-40-35(57)32(54)30(52)25(62-40)15-58-26(49)10-3-16-1-6-18(45)7-2-16/h1-12,23-25,28-30,32-35,38-48,50-52,54-57H,13-15H2
InChI_3D	1S/C42H46O23/c43-13-23-29(51)34(56)39(41(60-23)63-37-31(53)27-21(48)11-20(47)12-22(27)59-36(37)17-4-8-19(46)9-5-17)65-42-38(33(55)28(50)24(14-44)61-42)64-40-35(57)32(54)30(52)25(62-40)15-58-26(49)10-3-16-1-6-18(45)7-2-16/h1-12,23-25,28-30,32-35,38-48,50-52,54-57H,13-15H2/b10-3+/t23-,24-,25-,28-,29-,30-,32+,33+,34+,35-,38-,39-,40+,41+,42+/m1/s1
AuxInfo	1/0/N:3,4,22,1,2,7,8,5,6,23,10,9,40,41,42,13,11,16,15,17,18,14,35,36,34,24,12,30,29,28,20,25,27,26,31,19,21,33,32,37,38,39,60,61,50,49,51,52,44,58,57,56,43,53,55,54,59,63,45,47,48,46,62,64,65/E:(1,2)(4,5)(6,7)(8,9)/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;;s3d4;d9s12;s5d6;s7d8;s9d10;s10d12;s11;s12;d19s20;s13;w22;s23;;;;s25;s26;s27;s25;s26;s27;s28;s29;s30;s31;s32;s33;s35;s36;s34;d20;d24;s14s19;s34s37;s35s38;s36s39;s15;s16;s17;s18;s25;s26;s27;s28;s29;s30;s31;s40;s41;s21s38;s24s42;s33s37;s32s39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s23;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s40;s41;s41;s42;s42;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;/rC:4.344,2.5014,0;5.208,.9968,0;14.6059,-7.5029,0;13.2887,-6.3738,0;5.2157,3.002,0;6.0797,1.4974,0;15.2601,-6.7398,0;13.9429,-5.6106,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;13.6235,-7.3161,0;1.7374,1.0057,0;6.088,2.5025,0;14.9319,-5.7897,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;12.9727,-8.0753,0;11.9897,-7.8913,0;11.3389,-8.6505,0;7.7179,-11.0915,0;4.6855,-4.3418,0;8.4198,-6.8061,0;8.7043,-10.9272,0;3.7,-4.1722,0;9.0684,-6.0449,0;7.0779,-10.323,0;5.3296,-3.5768,0;7.4353,-6.6308,0;9.0543,-9.9849,0;3.355,-3.2281,0;8.7289,-5.0987,0;7.4279,-9.3807,0;4.9846,-2.6326,0;7.0958,-5.6846,0;1.8423,-4.108,0;8.7439,-3.3488,0;9.7052,-9.2257,0;2.5998,-1.5032,0;11.671,-9.5937,0;2.6052,1.5109,0;8.4179,-9.2069,0;3.9956,-2.4535,0;7.7409,-4.9138,0;6.9552,3.0005,0;15.5828,-5.0305,0;-.8675,1.5031,0;.8675,-1.4978,0;6.1974,-11.9579,0;5.5517,-4.8415,0;8.0744,-7.7445,0;8.6894,-12.6771,0;3.7056,-5.9222,0;10.1845,-7.3928,0;5.5673,-9.4395,0;.9779,-4.6108,0;8.7524,-2.3488,0;4.9893,-.8827,0;10.356,-8.4665,0;7.4306,-8.3808,0;6.4536,-4.9181,0;3.9112,2.7518,0;5.2061,.4968,0;14.7713,-7.9748,0;12.7971,-6.2825,0;5.2154,3.502,0;6.5114,1.2451,0;15.7513,-6.8332,0;13.7754,-5.1394,0;.8678,2.0138,0;-.4327,-.2506,0;13.1387,-8.5469,0;11.8237,-7.4196,0;7.8853,-11.5626,0;4.5156,-4.812,0;8.8514,-7.0585,0;9.196,-11.0178,0;3.2078,-4.2602,0;9.5028,-5.7973,0;6.7547,-10.7046,0;5.7625,-3.3267,0;6.9426,-6.7158,0;9.4852,-10.2386,0;3.0316,-2.8468,0;9.2219,-5.0151,0;6.9359,-9.2916,0;5.4771,-2.5462,0;6.6622,-5.9335,0;2.0937,-4.5402,0;1.5909,-3.6758,0;9.2439,-3.3531,0;8.2439,-3.3445,0;10.0848,-9.5511,0;9.3256,-8.9003,0;6.9563,3.5005,0;16.0742,-5.1225,0;-1.2998,1.2518,0;.4343,-1.7476,0;6.1946,-12.4579,0;5.5519,-5.3415,0;8.3944,-8.1287,0;9.1202,-12.9308,0;3.2734,-6.1736,0;10.6774,-7.3092,0;5.1329,-9.6871,0;.5441,-4.3622,0;9.1876,-2.1025,0;
Duplicates	ChEBI31741
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31741.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31741.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31741.sdf