CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191671_s0 (105445)

Formula C₄₄H₅₀O₂₄

MW 962.86

InChIKey IOZYASBRIYBWMH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 118

Number_Heavy_Atoms 68

Number_Rings 7

Number_Bonds 124

Rotat_Bonds 28

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 24

HB_Donor 13

HB_Acceptor 15

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 16

Lipinski_HB_Donors 13

Lipinski_HB_Acceptors 24

Lipinski_Violations 3

XLogP3 0

XLogP -2.54

logP -2.6239

PSA 384.11

MR 225.47

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -899.74255

PM7_Total_Energy_ev -13164.02034

PM7_Electronic_Energy_ev -165068.81628

PM7_Dipole_Debye 12.96853

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.784

PM7_LUMO_Energy_ev -0.971

PM7_COSMO_Area_square_ang 774.86

PM7_COSMO_Volue_cubic_ang 1050.92

PM7_Electron_Affinity_ev 0.971

PM7_Ionization_Energy_ev 8.784

PM7_Energy_Gap_ev 7.813

PM7_Global_Hardness_ev 3.9065

PM7_Global_Softness_ev 0.2559836170485089

PM7_Chemical_Potential_ev -4.8775

PM7_Electronigativity_ev 4.8775

PM7_Back_Donation_Energy_ev -0.976625

PM7_Electrophilicity_ev 3.0449259247408165

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

SMILES c1cc(c(cc1c2cc(=O)c3c(o2)cc(c(c3O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)COC(=O)C=Cc6ccc(c(c6)OC)O)O)O)O)O)OC)OC7C(C(C(C(O7)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@@H](COC(=O)/C=C/c2ccc(c(c2)OC)O)[C@@H]([C@@H]([C@@H]1O)O)O)c1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(c(c1)OC)O[C@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O

InChI 1/C44H50O24/c1-60-23-9-16(3-6-18(23)47)4-8-29(50)62-15-28-34(53)37(56)40(59)44(67-28)68-42-38(57)33(52)26(13-45)64-41(42)31-20(49)12-25-30(35(31)54)19(48)11-22(63-25)17-5-7-21(24(10-17)61-2)65-43-39(58)36(55)32(51)27(14-46)66-43/h3-12,26-28,32-34,36-47,49,51-59H,13-15H2,1-2H3

InChI_3D 1S/C44H50O24/c1-60-23-9-16(3-6-18(23)47)4-8-29(50)62-15-28-34(53)37(56)40(59)44(67-28)68-42-38(57)33(52)26(13-45)64-41(42)31-20(49)12-25-30(35(31)54)19(48)11-22(63-25)17-5-7-21(24(10-17)61-2)65-43-39(58)36(55)32(51)27(14-46)66-43/h3-12,26-28,32-34,36-47,49,51-59H,13-15H2,1-2H3/b8-4+/t26-,27+,28+,32+,33+,34+,36+,37+,38-,39+,40+,41+,42-,43+,44-/m1/s1

AuxInfo 1/0/N:41,40,2,22,1,4,3,23,6,5,19,7,42,43,44,10,8,13,21,17,14,20,16,15,12,35,36,37,24,9,11,31,30,32,18,28,29,27,33,34,25,26,38,39,62,63,51,45,52,46,58,57,59,53,55,56,54,60,61,66,65,67,47,48,64,49,50,68/rA:118cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s1d5;;s2d6;;d7s9;s4;s3;s5d14;s6d13;s7d11;d9s11;;s8d19;s9s19;s10;w22;s23;s11;s25;s26;;;s27;s28;s29;s28;s29;s30;s31;s32;s33;s34;;;s35;s36;s37;d21;d24;s12s20;s25s35;s36s38;s37s39;s13;s17;s18;s27;s28;s29;s30;s31;s32;s33;s34;s42;s43;s14s38;s15s40;s16s41;s24s44;s26s39;s1;s2;s3;s4;s5;s6;s7;s19;s22;s23;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s40;s40;s41;s41;s41;s42;s42;s43;s43;s44;s44;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;/rC:5.2102,1.0006,0;-9.326,5.8175,0;6.0796,1.4948,0;-10.192,6.3177,0;4.3484,2.5066,0;-8.454,7.3176,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;-8.457,6.3124,0;;1.7374,1.0057,0;-10.189,7.3229,0;6.0834,2.5,0;5.2178,3.011,0;-9.3199,7.8279,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-7.5933,5.8085,0;-6.725,6.3046,0;-5.8612,5.8007,0;-1.5143,-.8772,0;-1.8576,.0676,0;-2.8428,.2389,0;9.4394,1.8775,0;-2.1584,4.5271,0;-3.4883,-.525,0;9.7942,2.8124,0;-3.1442,4.3588,0;8.4533,1.7115,0;-1.5153,3.7613,0;-3.145,-1.4697,0;9.1563,3.5893,0;-3.4903,3.4151,0;7.8154,2.4883,0;-1.8615,2.8176,0;6.0895,4.5077,0;-10.1814,9.3305,0;-3.1528,-3.2197,0;8.5819,5.2424,0;-5.0019,4.2969,0;2.5998,-1.5032,0;-4.993,6.2969,0;2.6052,1.5109,0;-2.1562,-1.6506,0;8.1637,3.4312,0;-2.8508,2.6397,0;-11.055,7.8229,0;-.8675,1.5031,0;.8675,-1.4978,0;-4.3571,1.1161,0;9.4225,.1275,0;-.6415,5.3997,0;-5.0051,-1.3977,0;11.2986,1.9184,0;-3.1364,6.1088,0;7.5824,1.2199,0;-.0011,2.8839,0;-3.1572,-4.2197,0;8.2536,6.1869,0;6.9528,2.9942,0;5.2216,4.011,0;-9.3169,8.8279,0;-5.8657,4.8008,0;-1.8601,1.8176,0;5.2083,.5006,0;-9.3276,5.3175,0;6.5113,1.2425,0;-10.6254,6.0684,0;3.9156,2.7569,0;-8.0195,7.565,0;.8678,2.0138,0;3.9084,-.2548,0;-7.5955,5.3085,0;-6.7228,6.8046,0;-1.1916,-1.2591,0;-1.3652,.1546,0;-2.672,.7088,0;9.9308,1.7849,0;-2.3278,4.9975,0;-3.8087,-.1412,0;10.12,3.1917,0;-3.6363,4.4473,0;8.6202,1.2401,0;-1.1937,4.1441,0;-3.6376,-1.5553,0;9.5924,3.8338,0;-3.8142,3.0341,0;7.4907,2.1081,0;-1.3691,2.7305,0;6.3379,4.0737,0;5.8411,4.9416,0;6.5235,4.7561,0;-10.4327,8.8983,0;-9.9301,9.7628,0;-10.6137,9.5819,0;-2.6528,-3.222,0;-3.6527,-3.2175,0;9.0541,5.4065,0;8.1096,5.0782,0;-4.75,4.7288,0;-5.2539,3.865,0;-11.488,7.573,0;-1.2998,1.2518,0;1.3004,-1.748,0;-4.3563,1.6161,0;9.853,-.1267,0;-.6407,5.8997,0;-5.4377,-1.1471,0;11.7347,2.1629,0;-2.7022,6.3568,0;7.5776,.7199,0;.4323,3.1332,0;-2.7253,-4.4716,0;8.5805,6.5652,0;

Duplicates ChEBI191671_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191671_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191671_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191671_s0.sdf

Formula	C₄₄H₅₀O₂₄
MW	962.86
InChIKey	IOZYASBRIYBWMH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	118
Number_Heavy_Atoms	68
Number_Rings	7
Number_Bonds	124
Rotat_Bonds	28
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	24
HB_Donor	13
HB_Acceptor	15
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	16
Lipinski_HB_Donors	13
Lipinski_HB_Acceptors	24
Lipinski_Violations	3
XLogP3	0
XLogP	-2.54
logP	-2.6239
PSA	384.11
MR	225.47
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-899.74255
PM7_Total_Energy_ev	-13164.02034
PM7_Electronic_Energy_ev	-165068.81628
PM7_Dipole_Debye	12.96853
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.784
PM7_LUMO_Energy_ev	-0.971
PM7_COSMO_Area_square_ang	774.86
PM7_COSMO_Volue_cubic_ang	1050.92
PM7_Electron_Affinity_ev	0.971
PM7_Ionization_Energy_ev	8.784
PM7_Energy_Gap_ev	7.813
PM7_Global_Hardness_ev	3.9065
PM7_Global_Softness_ev	0.2559836170485089
PM7_Chemical_Potential_ev	-4.8775
PM7_Electronigativity_ev	4.8775
PM7_Back_Donation_Energy_ev	-0.976625
PM7_Electrophilicity_ev	3.0449259247408165
OPENEYE_Name	[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-[(2~{S},3~{R},4~{R},5~{R},6~{R})-2-[5,7-dihydroxy-2-[3-methoxy-4-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]-4-oxo-chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl (~{E})-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoate
SMILES	c1cc(c(cc1c2cc(=O)c3c(o2)cc(c(c3O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)COC(=O)C=Cc6ccc(c(c6)OC)O)O)O)O)O)OC)OC7C(C(C(C(O7)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@@H](COC(=O)/C=C/c2ccc(c(c2)OC)O)[C@@H]([C@@H]([C@@H]1O)O)O)c1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(c(c1)OC)O[C@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O
InChI	1/C44H50O24/c1-60-23-9-16(3-6-18(23)47)4-8-29(50)62-15-28-34(53)37(56)40(59)44(67-28)68-42-38(57)33(52)26(13-45)64-41(42)31-20(49)12-25-30(35(31)54)19(48)11-22(63-25)17-5-7-21(24(10-17)61-2)65-43-39(58)36(55)32(51)27(14-46)66-43/h3-12,26-28,32-34,36-47,49,51-59H,13-15H2,1-2H3
InChI_3D	1S/C44H50O24/c1-60-23-9-16(3-6-18(23)47)4-8-29(50)62-15-28-34(53)37(56)40(59)44(67-28)68-42-38(57)33(52)26(13-45)64-41(42)31-20(49)12-25-30(35(31)54)19(48)11-22(63-25)17-5-7-21(24(10-17)61-2)65-43-39(58)36(55)32(51)27(14-46)66-43/h3-12,26-28,32-34,36-47,49,51-59H,13-15H2,1-2H3/b8-4+/t26-,27+,28+,32+,33+,34+,36+,37+,38-,39+,40+,41+,42-,43+,44-/m1/s1
AuxInfo	1/0/N:41,40,2,22,1,4,3,23,6,5,19,7,42,43,44,10,8,13,21,17,14,20,16,15,12,35,36,37,24,9,11,31,30,32,18,28,29,27,33,34,25,26,38,39,62,63,51,45,52,46,58,57,59,53,55,56,54,60,61,66,65,67,47,48,64,49,50,68/rA:118cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s1d5;;s2d6;;d7s9;s4;s3;s5d14;s6d13;s7d11;d9s11;;s8d19;s9s19;s10;w22;s23;s11;s25;s26;;;s27;s28;s29;s28;s29;s30;s31;s32;s33;s34;;;s35;s36;s37;d21;d24;s12s20;s25s35;s36s38;s37s39;s13;s17;s18;s27;s28;s29;s30;s31;s32;s33;s34;s42;s43;s14s38;s15s40;s16s41;s24s44;s26s39;s1;s2;s3;s4;s5;s6;s7;s19;s22;s23;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s40;s40;s41;s41;s41;s42;s42;s43;s43;s44;s44;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;/rC:5.2102,1.0006,0;-9.326,5.8175,0;6.0796,1.4948,0;-10.192,6.3177,0;4.3484,2.5066,0;-8.454,7.3176,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;-8.457,6.3124,0;;1.7374,1.0057,0;-10.189,7.3229,0;6.0834,2.5,0;5.2178,3.011,0;-9.3199,7.8279,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-7.5933,5.8085,0;-6.725,6.3046,0;-5.8612,5.8007,0;-1.5143,-.8772,0;-1.8576,.0676,0;-2.8428,.2389,0;9.4394,1.8775,0;-2.1584,4.5271,0;-3.4883,-.525,0;9.7942,2.8124,0;-3.1442,4.3588,0;8.4533,1.7115,0;-1.5153,3.7613,0;-3.145,-1.4697,0;9.1563,3.5893,0;-3.4903,3.4151,0;7.8154,2.4883,0;-1.8615,2.8176,0;6.0895,4.5077,0;-10.1814,9.3305,0;-3.1528,-3.2197,0;8.5819,5.2424,0;-5.0019,4.2969,0;2.5998,-1.5032,0;-4.993,6.2969,0;2.6052,1.5109,0;-2.1562,-1.6506,0;8.1637,3.4312,0;-2.8508,2.6397,0;-11.055,7.8229,0;-.8675,1.5031,0;.8675,-1.4978,0;-4.3571,1.1161,0;9.4225,.1275,0;-.6415,5.3997,0;-5.0051,-1.3977,0;11.2986,1.9184,0;-3.1364,6.1088,0;7.5824,1.2199,0;-.0011,2.8839,0;-3.1572,-4.2197,0;8.2536,6.1869,0;6.9528,2.9942,0;5.2216,4.011,0;-9.3169,8.8279,0;-5.8657,4.8008,0;-1.8601,1.8176,0;5.2083,.5006,0;-9.3276,5.3175,0;6.5113,1.2425,0;-10.6254,6.0684,0;3.9156,2.7569,0;-8.0195,7.565,0;.8678,2.0138,0;3.9084,-.2548,0;-7.5955,5.3085,0;-6.7228,6.8046,0;-1.1916,-1.2591,0;-1.3652,.1546,0;-2.672,.7088,0;9.9308,1.7849,0;-2.3278,4.9975,0;-3.8087,-.1412,0;10.12,3.1917,0;-3.6363,4.4473,0;8.6202,1.2401,0;-1.1937,4.1441,0;-3.6376,-1.5553,0;9.5924,3.8338,0;-3.8142,3.0341,0;7.4907,2.1081,0;-1.3691,2.7305,0;6.3379,4.0737,0;5.8411,4.9416,0;6.5235,4.7561,0;-10.4327,8.8983,0;-9.9301,9.7628,0;-10.6137,9.5819,0;-2.6528,-3.222,0;-3.6527,-3.2175,0;9.0541,5.4065,0;8.1096,5.0782,0;-4.75,4.7288,0;-5.2539,3.865,0;-11.488,7.573,0;-1.2998,1.2518,0;1.3004,-1.748,0;-4.3563,1.6161,0;9.853,-.1267,0;-.6407,5.8997,0;-5.4377,-1.1471,0;11.7347,2.1629,0;-2.7022,6.3568,0;7.5776,.7199,0;.4323,3.1332,0;-2.7253,-4.4716,0;8.5805,6.5652,0;
Duplicates	ChEBI191671_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191671_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191671_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191671_s0.sdf