CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180786_s0 (96568)

Formula C₄₃H₄₈O₂₃

MW 932.84

InChIKey NKQNBGQKLCZRCJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 114

Number_Heavy_Atoms 66

Number_Rings 7

Number_Bonds 120

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 -2.62

logP -2.6325

PSA 374.88

MR 218.978

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -866.19512

PM7_Total_Energy_ev -12719.34492

PM7_Electronic_Energy_ev -158070.39854

PM7_Dipole_Debye 12.82006

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.807

PM7_LUMO_Energy_ev -0.962

PM7_COSMO_Area_square_ang 746.08

PM7_COSMO_Volue_cubic_ang 1012.22

PM7_Electron_Affinity_ev 0.962

PM7_Ionization_Energy_ev 8.807

PM7_Energy_Gap_ev 7.845

PM7_Global_Hardness_ev 3.9225

PM7_Global_Softness_ev 0.25493945188017847

PM7_Chemical_Potential_ev -4.8845

PM7_Electronigativity_ev 4.8845

PM7_Back_Donation_Energy_ev -0.980625

PM7_Electrophilicity_ev 3.0412160930529

OPENEYE_Name [(2~{S},3~{R},4~{S},5~{S},6~{R})-6-[(2~{S},3~{R},4~{S},5~{R},6~{R})-2-[5,7-dihydroxy-4-oxo-2-[4-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]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(ccc1c2cc(=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)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(cc1)O[C@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O

InChI 1/C43H48O23/c1-59-23-10-16(2-8-19(23)46)3-9-28(49)60-15-27-33(52)36(55)39(58)43(65-27)66-41-37(56)32(51)25(13-44)63-40(41)30-21(48)12-24-29(34(30)53)20(47)11-22(62-24)17-4-6-18(7-5-17)61-42-38(57)35(54)31(50)26(14-45)64-42/h2-12,25-27,31-33,35-46,48,50-58H,13-15H2,1H3

InChI_3D 1S/C43H48O23/c1-59-23-10-16(2-8-19(23)46)3-9-28(49)60-15-27-33(52)36(55)39(58)43(65-27)66-41-37(56)32(51)25(13-44)63-40(41)30-21(48)12-24-29(34(30)53)20(47)11-22(62-24)17-4-6-18(7-5-17)61-42-38(57)35(54)31(50)26(14-45)64-42/h2-12,25-27,31-33,35-46,48,50-58H,13-15H2,1H3/b9-3+/t25-,26+,27+,31+,32+,33+,35+,36+,37+,38+,39+,40+,41-,42+,43-/m1/s1

AuxInfo 1/0/N:40,3,22,1,2,4,5,6,23,7,19,8,41,42,43,11,9,14,15,21,17,20,16,13,35,36,37,24,10,12,31,30,32,18,28,29,27,33,34,25,26,38,39,61,62,50,44,51,45,57,56,58,52,54,55,53,59,60,64,65,63,46,47,48,49,66/E:(4,5)(6,7)/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;s1d2;;s3d7;;d8s10;s4d5;s6;s7d15;s8d12;d10s12;;s9d19;s10s19;s11;w22;s23;s12;s25;s26;;;s27;s28;s29;s28;s29;s30;s31;s32;s33;s34;;s35;s36;s37;d21;d24;s13s20;s25s35;s36s38;s37s39;s15;s17;s18;s27;s28;s29;s30;s31;s32;s33;s34;s41;s42;s14s38;s16s40;s24s43;s26s39;s1;s2;s3;s4;s5;s6;s7;s8;s19;s22;s23;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s40;s40;s41;s41;s42;s42;s43;s43;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;/rC:5.208,.9968,0;4.344,2.5014,0;-9.326,5.8175,0;6.0797,1.4974,0;5.2157,3.002,0;-10.192,6.3177,0;-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;6.088,2.5025,0;-10.189,7.3229,0;-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;9.4467,1.8947,0;-2.1584,4.5271,0;-3.4883,-.525,0;9.7974,2.8313,0;-3.1442,4.3588,0;8.4613,1.7244,0;-1.5153,3.7613,0;-3.145,-1.4697,0;9.1561,3.6053,0;-3.4903,3.4151,0;7.82,2.4985,0;-1.8615,2.8176,0;-10.1814,9.3305,0;-3.1528,-3.2197,0;8.5744,5.2558,0;-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;8.1642,3.4429,0;-2.8508,2.6397,0;-11.055,7.8229,0;-.8675,1.5031,0;.8675,-1.4978,0;-4.3571,1.1161,0;9.4375,.1448,0;-.6415,5.3997,0;-5.0051,-1.3977,0;11.3057,1.9439,0;-3.1364,6.1088,0;7.5927,1.229,0;-.0011,2.8839,0;-3.1572,-4.2197,0;8.2419,6.199,0;6.9552,3.0005,0;-9.3169,8.8279,0;-5.8657,4.8008,0;-1.8601,1.8176,0;5.2061,.4968,0;3.9112,2.7518,0;-9.3276,5.3175,0;6.5114,1.2451,0;5.2154,3.502,0;-10.6254,6.0684,0;-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;9.9385,1.8044,0;-2.3278,4.9975,0;-3.8087,-.1412,0;10.1215,3.212,0;-3.6363,4.4473,0;8.6303,1.2538,0;-1.1937,4.1441,0;-3.6376,-1.5553,0;9.5911,3.8518,0;-3.8142,3.0341,0;7.497,2.1168,0;-1.3691,2.7305,0;-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;9.0459,5.422,0;8.1028,5.0896,0;-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;9.8691,-.1075,0;-.6407,5.8997,0;-5.4377,-1.1471,0;11.7407,2.1903,0;-2.7022,6.3568,0;7.59,.729,0;.4323,3.1332,0;-2.7253,-4.4716,0;8.5672,6.5787,0;

Duplicates ChEBI180786_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180786_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180786_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180786_s0.sdf

Formula	C₄₃H₄₈O₂₃
MW	932.84
InChIKey	NKQNBGQKLCZRCJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	114
Number_Heavy_Atoms	66
Number_Rings	7
Number_Bonds	120
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	-2.62
logP	-2.6325
PSA	374.88
MR	218.978
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-866.19512
PM7_Total_Energy_ev	-12719.34492
PM7_Electronic_Energy_ev	-158070.39854
PM7_Dipole_Debye	12.82006
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.807
PM7_LUMO_Energy_ev	-0.962
PM7_COSMO_Area_square_ang	746.08
PM7_COSMO_Volue_cubic_ang	1012.22
PM7_Electron_Affinity_ev	0.962
PM7_Ionization_Energy_ev	8.807
PM7_Energy_Gap_ev	7.845
PM7_Global_Hardness_ev	3.9225
PM7_Global_Softness_ev	0.25493945188017847
PM7_Chemical_Potential_ev	-4.8845
PM7_Electronigativity_ev	4.8845
PM7_Back_Donation_Energy_ev	-0.980625
PM7_Electrophilicity_ev	3.0412160930529
OPENEYE_Name	[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-[(2~{S},3~{R},4~{S},5~{R},6~{R})-2-[5,7-dihydroxy-4-oxo-2-[4-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]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(ccc1c2cc(=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)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(cc1)O[C@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O
InChI	1/C43H48O23/c1-59-23-10-16(2-8-19(23)46)3-9-28(49)60-15-27-33(52)36(55)39(58)43(65-27)66-41-37(56)32(51)25(13-44)63-40(41)30-21(48)12-24-29(34(30)53)20(47)11-22(62-24)17-4-6-18(7-5-17)61-42-38(57)35(54)31(50)26(14-45)64-42/h2-12,25-27,31-33,35-46,48,50-58H,13-15H2,1H3
InChI_3D	1S/C43H48O23/c1-59-23-10-16(2-8-19(23)46)3-9-28(49)60-15-27-33(52)36(55)39(58)43(65-27)66-41-37(56)32(51)25(13-44)63-40(41)30-21(48)12-24-29(34(30)53)20(47)11-22(62-24)17-4-6-18(7-5-17)61-42-38(57)35(54)31(50)26(14-45)64-42/h2-12,25-27,31-33,35-46,48,50-58H,13-15H2,1H3/b9-3+/t25-,26+,27+,31+,32+,33+,35+,36+,37+,38+,39+,40+,41-,42+,43-/m1/s1
AuxInfo	1/0/N:40,3,22,1,2,4,5,6,23,7,19,8,41,42,43,11,9,14,15,21,17,20,16,13,35,36,37,24,10,12,31,30,32,18,28,29,27,33,34,25,26,38,39,61,62,50,44,51,45,57,56,58,52,54,55,53,59,60,64,65,63,46,47,48,49,66/E:(4,5)(6,7)/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;s1d2;;s3d7;;d8s10;s4d5;s6;s7d15;s8d12;d10s12;;s9d19;s10s19;s11;w22;s23;s12;s25;s26;;;s27;s28;s29;s28;s29;s30;s31;s32;s33;s34;;s35;s36;s37;d21;d24;s13s20;s25s35;s36s38;s37s39;s15;s17;s18;s27;s28;s29;s30;s31;s32;s33;s34;s41;s42;s14s38;s16s40;s24s43;s26s39;s1;s2;s3;s4;s5;s6;s7;s8;s19;s22;s23;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s40;s40;s41;s41;s42;s42;s43;s43;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;/rC:5.208,.9968,0;4.344,2.5014,0;-9.326,5.8175,0;6.0797,1.4974,0;5.2157,3.002,0;-10.192,6.3177,0;-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;6.088,2.5025,0;-10.189,7.3229,0;-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;9.4467,1.8947,0;-2.1584,4.5271,0;-3.4883,-.525,0;9.7974,2.8313,0;-3.1442,4.3588,0;8.4613,1.7244,0;-1.5153,3.7613,0;-3.145,-1.4697,0;9.1561,3.6053,0;-3.4903,3.4151,0;7.82,2.4985,0;-1.8615,2.8176,0;-10.1814,9.3305,0;-3.1528,-3.2197,0;8.5744,5.2558,0;-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;8.1642,3.4429,0;-2.8508,2.6397,0;-11.055,7.8229,0;-.8675,1.5031,0;.8675,-1.4978,0;-4.3571,1.1161,0;9.4375,.1448,0;-.6415,5.3997,0;-5.0051,-1.3977,0;11.3057,1.9439,0;-3.1364,6.1088,0;7.5927,1.229,0;-.0011,2.8839,0;-3.1572,-4.2197,0;8.2419,6.199,0;6.9552,3.0005,0;-9.3169,8.8279,0;-5.8657,4.8008,0;-1.8601,1.8176,0;5.2061,.4968,0;3.9112,2.7518,0;-9.3276,5.3175,0;6.5114,1.2451,0;5.2154,3.502,0;-10.6254,6.0684,0;-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;9.9385,1.8044,0;-2.3278,4.9975,0;-3.8087,-.1412,0;10.1215,3.212,0;-3.6363,4.4473,0;8.6303,1.2538,0;-1.1937,4.1441,0;-3.6376,-1.5553,0;9.5911,3.8518,0;-3.8142,3.0341,0;7.497,2.1168,0;-1.3691,2.7305,0;-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;9.0459,5.422,0;8.1028,5.0896,0;-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;9.8691,-.1075,0;-.6407,5.8997,0;-5.4377,-1.1471,0;11.7407,2.1903,0;-2.7022,6.3568,0;7.59,.729,0;.4323,3.1332,0;-2.7253,-4.4716,0;8.5672,6.5787,0;
Duplicates	ChEBI180786_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180786_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180786_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180786_s0.sdf