CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184563_s0 (99264)

Formula C₄₄H₃₄O₂₂

MW 914.74

InChIKey OBAZBWUNTJYECH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 100

Number_Heavy_Atoms 66

Number_Rings 8

Number_Bonds 107

Rotat_Bonds 25

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 22

HB_Donor 16

HB_Acceptor 18

OpenEye_HB_Donors 16

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 16

Lipinski_HB_Acceptors 22

Lipinski_Violations 3

XLogP3 0

XLogP -2.72

logP 4.3692

PSA 394.74

MR 222.174

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -773.91375

PM7_Total_Energy_ev -12358.29439

PM7_Electronic_Energy_ev -155549.82664

PM7_Dipole_Debye 7.96645

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.947

PM7_LUMO_Energy_ev -0.968

PM7_COSMO_Area_square_ang 684.05

PM7_COSMO_Volue_cubic_ang 953.97

PM7_Electron_Affinity_ev 0.968

PM7_Ionization_Energy_ev 8.947

PM7_Energy_Gap_ev 7.979

PM7_Global_Hardness_ev 3.9895

PM7_Global_Softness_ev 0.25065797719012406

PM7_Chemical_Potential_ev -4.9575

PM7_Electronigativity_ev 4.9575

PM7_Back_Donation_Energy_ev -0.997375

PM7_Electrophilicity_ev 3.0801862702092992

OPENEYE_Name [(2~{S},3~{R})-8-[(2~{R},3~{S},4~{R})-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)chroman-4-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl] 3,4,5-trihydroxybenzoate

SMILES c1c(cc(c(c1O)O)O)C(=O)OC2Cc3c(c(c(cc3O)O)C4c5c(cc(cc5O)O)OC(C4OC(=O)c6cc(c(c(c6)O)O)O)c7cc(c(c(c7)O)O)O)OC2c8cc(c(c(c8)O)O)O

Canonical_SMILES Oc1cc(O)c2c(c1)O[C@@H]([C@H]([C@H]2c1c(O)cc(c2c1O[C@H]([C@@H](C2)OC(=O)c1cc(O)c(c(c1)O)O)c1cc(O)c(c(c1)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)c1cc(O)c(c(c1)O)O

InChI 1/C44H34O22/c45-17-9-20(47)32-30(10-17)63-40(14-3-24(51)36(58)25(52)4-14)42(66-44(62)16-7-28(55)38(60)29(56)8-16)34(32)33-21(48)12-19(46)18-11-31(64-43(61)15-5-26(53)37(59)27(54)6-15)39(65-41(18)33)13-1-22(49)35(57)23(50)2-13/h1-10,12,31,34,39-40,42,45-60H,11H2

InChI_3D 1S/C44H34O22/c45-17-9-20(47)32-30(10-17)63-40(14-3-24(51)36(58)25(52)4-14)42(66-44(62)16-7-28(55)38(60)29(56)8-16)34(32)33-21(48)12-19(46)18-11-31(64-43(61)15-5-26(53)37(59)27(54)6-15)39(65-41(18)33)13-1-22(49)35(57)23(50)2-13/h1-10,12,31,34,39-40,42,45-60H,11H2/t31-,34-,39+,40-,42+/m1/s1

AuxInfo 1/0/N:5,6,7,8,1,2,3,4,10,9,39,11,14,15,12,13,29,16,30,31,32,25,26,27,28,21,22,23,24,19,43,17,18,40,35,36,33,34,41,42,20,44,37,38,57,58,59,60,53,54,55,56,49,50,51,52,63,64,61,62,45,46,47,65,48,66/E:(1,2)(3,4)(5,6)(7,8)(22,23)(24,25)(26,27)(28,29)(49,50)(51,52)(53,54)(55,56)/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;d1s2;d3s4;d5s6;d7s8;;;;d9s17;d16s18;s1;d2;s3;d4;s5;d6;s7;d8;s9d10;d11s16;s10d17;s11d18;d21s22;d23s24;d25s26;d27s28;s12;s13;s16;s17s18;s14;s15;s39s41;s40s42;d37;d38;s19s42;s20s41;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37s43;s38s44;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s39;s39;s40;s41;s42;s43;s44;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;s64;/rC:-.5547,-6.5538,0;.3118,-8.0568,0;7.1684,.6375,0;6.8709,2.3468,0;1.1836,-2.4107,0;.3159,-3.9132,0;3.4374,3.4122,0;5.0661,2.8144,0;.868,1.5138,0;;5.3595,-2.4537,0;.3096,-7.0568,0;6.5295,1.4069,0;1.1806,-3.4108,0;4.0803,2.6463,0;4.0272,-3.5667,0;1.736,-.0012,0;3.7232,-1.8474,0;1.7374,1.0057,0;3.3811,-2.7945,0;-1.4256,-7.0558,0;-.559,-8.5589,0;8.1587,.8099,0;7.8612,2.5192,0;.3132,-1.908,0;-.5546,-3.4104,0;3.7837,4.3558,0;5.4125,3.7581,0;0,1.0057,0;5.0119,-3.392,0;.868,-.4978,0;4.7152,-1.6815,0;-1.4321,-8.0609,0;8.5101,1.7516,0;-.5603,-2.4053,0;4.773,4.5336,0;1.1759,-6.5574,0;4.8054,1.1068,0;3.6834,-4.5073,0;2.6026,-.5032,0;2.0465,-3.9109,0;3.4774,1.0034,0;2.6926,-4.6833,0;3.4761,-.0036,0;2.0416,-7.0579,0;4.1643,1.8743,0;2.6052,1.5109,0;2.3911,-2.9625,0;-2.2898,-6.5527,0;-.5567,-9.5589,0;8.7975,.0405,0;8.2025,3.4591,0;.3163,-.908,0;-1.4192,-3.9128,0;3.1407,5.1217,0;6.3982,3.9262,0;-.8675,1.5031,0;5.6529,-4.1595,0;.8675,-1.4978,0;5.0627,-.7438,0;-2.2985,-8.5604,0;9.4953,1.9231,0;-1.4263,-1.9052,0;5.1175,5.4723,0;1.1765,-5.5574,0;4.4613,.1679,0;-.5537,-6.0538,0;.7451,-8.3065,0;6.9956,.1683,0;6.5498,2.7301,0;1.617,-2.1614,0;.3165,-4.4132,0;2.9449,3.326,0;5.3859,2.4301,0;.8678,2.0138,0;-.4327,-.2506,0;5.8522,-2.369,0;3.6836,-5.0073,0;4.1757,-4.5944,0;2.2803,-.8855,0;1.7248,-4.2936,0;3.9696,.9156,0;2.8638,-5.1531,0;3.6456,-.474,0;-2.288,-6.0527,0;-.9891,-9.8099,0;8.6241,-.4284,0;8.6948,3.5463,0;.7501,-.6593,0;-1.8529,-3.6641,0;2.6483,5.0347,0;6.5719,4.395,0;-1.2998,1.2518,0;5.4808,-4.629,0;.4343,-1.7476,0;5.5556,-.6598,0;-2.7313,-8.3101,0;9.8158,1.5393,0;-1.4262,-1.4052,0;4.7972,5.8562,0;

Duplicates ChEBI184563_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184563_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184563_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184563_s0.sdf

Formula	C₄₄H₃₄O₂₂
MW	914.74
InChIKey	OBAZBWUNTJYECH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	100
Number_Heavy_Atoms	66
Number_Rings	8
Number_Bonds	107
Rotat_Bonds	25
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	22
HB_Donor	16
HB_Acceptor	18
OpenEye_HB_Donors	16
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	16
Lipinski_HB_Acceptors	22
Lipinski_Violations	3
XLogP3	0
XLogP	-2.72
logP	4.3692
PSA	394.74
MR	222.174
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-773.91375
PM7_Total_Energy_ev	-12358.29439
PM7_Electronic_Energy_ev	-155549.82664
PM7_Dipole_Debye	7.96645
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.947
PM7_LUMO_Energy_ev	-0.968
PM7_COSMO_Area_square_ang	684.05
PM7_COSMO_Volue_cubic_ang	953.97
PM7_Electron_Affinity_ev	0.968
PM7_Ionization_Energy_ev	8.947
PM7_Energy_Gap_ev	7.979
PM7_Global_Hardness_ev	3.9895
PM7_Global_Softness_ev	0.25065797719012406
PM7_Chemical_Potential_ev	-4.9575
PM7_Electronigativity_ev	4.9575
PM7_Back_Donation_Energy_ev	-0.997375
PM7_Electrophilicity_ev	3.0801862702092992
OPENEYE_Name	[(2~{S},3~{R})-8-[(2~{R},3~{S},4~{R})-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)chroman-4-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl] 3,4,5-trihydroxybenzoate
SMILES	c1c(cc(c(c1O)O)O)C(=O)OC2Cc3c(c(c(cc3O)O)C4c5c(cc(cc5O)O)OC(C4OC(=O)c6cc(c(c(c6)O)O)O)c7cc(c(c(c7)O)O)O)OC2c8cc(c(c(c8)O)O)O
Canonical_SMILES	Oc1cc(O)c2c(c1)O[C@@H]([C@H]([C@H]2c1c(O)cc(c2c1O[C@H]([C@@H](C2)OC(=O)c1cc(O)c(c(c1)O)O)c1cc(O)c(c(c1)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)c1cc(O)c(c(c1)O)O
InChI	1/C44H34O22/c45-17-9-20(47)32-30(10-17)63-40(14-3-24(51)36(58)25(52)4-14)42(66-44(62)16-7-28(55)38(60)29(56)8-16)34(32)33-21(48)12-19(46)18-11-31(64-43(61)15-5-26(53)37(59)27(54)6-15)39(65-41(18)33)13-1-22(49)35(57)23(50)2-13/h1-10,12,31,34,39-40,42,45-60H,11H2
InChI_3D	1S/C44H34O22/c45-17-9-20(47)32-30(10-17)63-40(14-3-24(51)36(58)25(52)4-14)42(66-44(62)16-7-28(55)38(60)29(56)8-16)34(32)33-21(48)12-19(46)18-11-31(64-43(61)15-5-26(53)37(59)27(54)6-15)39(65-41(18)33)13-1-22(49)35(57)23(50)2-13/h1-10,12,31,34,39-40,42,45-60H,11H2/t31-,34-,39+,40-,42+/m1/s1
AuxInfo	1/0/N:5,6,7,8,1,2,3,4,10,9,39,11,14,15,12,13,29,16,30,31,32,25,26,27,28,21,22,23,24,19,43,17,18,40,35,36,33,34,41,42,20,44,37,38,57,58,59,60,53,54,55,56,49,50,51,52,63,64,61,62,45,46,47,65,48,66/E:(1,2)(3,4)(5,6)(7,8)(22,23)(24,25)(26,27)(28,29)(49,50)(51,52)(53,54)(55,56)/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;d1s2;d3s4;d5s6;d7s8;;;;d9s17;d16s18;s1;d2;s3;d4;s5;d6;s7;d8;s9d10;d11s16;s10d17;s11d18;d21s22;d23s24;d25s26;d27s28;s12;s13;s16;s17s18;s14;s15;s39s41;s40s42;d37;d38;s19s42;s20s41;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37s43;s38s44;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s39;s39;s40;s41;s42;s43;s44;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;s64;/rC:-.5547,-6.5538,0;.3118,-8.0568,0;7.1684,.6375,0;6.8709,2.3468,0;1.1836,-2.4107,0;.3159,-3.9132,0;3.4374,3.4122,0;5.0661,2.8144,0;.868,1.5138,0;;5.3595,-2.4537,0;.3096,-7.0568,0;6.5295,1.4069,0;1.1806,-3.4108,0;4.0803,2.6463,0;4.0272,-3.5667,0;1.736,-.0012,0;3.7232,-1.8474,0;1.7374,1.0057,0;3.3811,-2.7945,0;-1.4256,-7.0558,0;-.559,-8.5589,0;8.1587,.8099,0;7.8612,2.5192,0;.3132,-1.908,0;-.5546,-3.4104,0;3.7837,4.3558,0;5.4125,3.7581,0;0,1.0057,0;5.0119,-3.392,0;.868,-.4978,0;4.7152,-1.6815,0;-1.4321,-8.0609,0;8.5101,1.7516,0;-.5603,-2.4053,0;4.773,4.5336,0;1.1759,-6.5574,0;4.8054,1.1068,0;3.6834,-4.5073,0;2.6026,-.5032,0;2.0465,-3.9109,0;3.4774,1.0034,0;2.6926,-4.6833,0;3.4761,-.0036,0;2.0416,-7.0579,0;4.1643,1.8743,0;2.6052,1.5109,0;2.3911,-2.9625,0;-2.2898,-6.5527,0;-.5567,-9.5589,0;8.7975,.0405,0;8.2025,3.4591,0;.3163,-.908,0;-1.4192,-3.9128,0;3.1407,5.1217,0;6.3982,3.9262,0;-.8675,1.5031,0;5.6529,-4.1595,0;.8675,-1.4978,0;5.0627,-.7438,0;-2.2985,-8.5604,0;9.4953,1.9231,0;-1.4263,-1.9052,0;5.1175,5.4723,0;1.1765,-5.5574,0;4.4613,.1679,0;-.5537,-6.0538,0;.7451,-8.3065,0;6.9956,.1683,0;6.5498,2.7301,0;1.617,-2.1614,0;.3165,-4.4132,0;2.9449,3.326,0;5.3859,2.4301,0;.8678,2.0138,0;-.4327,-.2506,0;5.8522,-2.369,0;3.6836,-5.0073,0;4.1757,-4.5944,0;2.2803,-.8855,0;1.7248,-4.2936,0;3.9696,.9156,0;2.8638,-5.1531,0;3.6456,-.474,0;-2.288,-6.0527,0;-.9891,-9.8099,0;8.6241,-.4284,0;8.6948,3.5463,0;.7501,-.6593,0;-1.8529,-3.6641,0;2.6483,5.0347,0;6.5719,4.395,0;-1.2998,1.2518,0;5.4808,-4.629,0;.4343,-1.7476,0;5.5556,-.6598,0;-2.7313,-8.3101,0;9.8158,1.5393,0;-1.4262,-1.4052,0;4.7972,5.8562,0;
Duplicates	ChEBI184563_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184563_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184563_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184563_s0.sdf