CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180828_s0 (96611)

Formula C₃₄H₄₂O₂₀

MW 770.69

InChIKey YJJATMIYFDTODI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 96

Number_Heavy_Atoms 54

Number_Rings 6

Number_Bonds 101

Rotat_Bonds 20

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 20

HB_Donor 11

HB_Acceptor 12

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 14

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 20

Lipinski_Violations 3

XLogP3 0

XLogP -2.85

logP -2.8834

PSA 317.35

MR 176.808

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -774.45001

PM7_Total_Energy_ev -10647.34807

PM7_Electronic_Energy_ev -125692.65943

PM7_Dipole_Debye 5.57383

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.228

PM7_LUMO_Energy_ev -1.215

PM7_COSMO_Area_square_ang 597.94

PM7_COSMO_Volue_cubic_ang 854.46

PM7_Electron_Affinity_ev 1.215

PM7_Ionization_Energy_ev 9.228

PM7_Energy_Gap_ev 8.013

PM7_Global_Hardness_ev 4.0065

PM7_Global_Softness_ev 0.2495944090852365

PM7_Chemical_Potential_ev -5.2215

PM7_Electronigativity_ev 5.2215

PM7_Back_Donation_Energy_ev -1.001625

PM7_Electrophilicity_ev 3.4024787532759264

OPENEYE_Name 5,7-dihydroxy-2-[3-methoxy-4-[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-phenyl]-3-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromen-4-one

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)COC5C(C(C(C(O5)C)O)O)O)O)O)O)OC)OC6C(C(C(C(O6)C)O)O)O

Canonical_SMILES COc1cc(ccc1O[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)O)O)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](CO[C@H]2O[C@@H](C)[C@@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@@H]1O)O)O)O

InChI 1/C34H42O20/c1-10-20(37)24(41)27(44)32(49-10)48-9-18-22(39)26(43)29(46)34(53-18)54-31-23(40)19-14(36)7-13(35)8-17(19)51-30(31)12-4-5-15(16(6-12)47-3)52-33-28(45)25(42)21(38)11(2)50-33/h4-8,10-11,18,20-22,24-29,32-39,41-46H,9H2,1-3H3

InChI_3D 1S/C34H42O20/c1-10-20(37)24(41)27(44)32(49-10)48-9-18-22(39)26(43)29(46)34(53-18)54-31-23(40)19-14(36)7-13(35)8-17(19)51-30(31)12-4-5-15(16(6-12)47-3)52-33-28(45)25(42)21(38)11(2)50-33/h4-8,10-11,18,20-22,24-29,32-39,41-46H,9H2,1-3H3/t10-,11-,18+,20-,21-,22+,24-,25-,26-,27-,28-,29-,32-,33+,34-/m0/s1

AuxInfo 1/0/N:32,31,33,1,2,3,5,4,34,26,25,6,11,12,9,10,8,27,7,20,19,21,14,17,16,18,24,22,23,13,15,30,28,29,40,41,46,45,47,35,43,42,44,50,48,49,52,54,38,37,36,51,39,53/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;;;s16;s17;s18;s16;s18;s17;s19;s20;s21;s22;s23;s24;s25;s26;;s27;d14;s8s13;s25s28;s26s30;s27s29;s11;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s9s28;s10s33;s15s29;s30s34;s1;s2;s3;s4;s5;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;/rC:5.2102,1.0006,0;6.0796,1.4948,0;4.3484,2.5066,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0834,2.5,0;5.2178,3.011,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;10.0864,1.4981,0;11.4673,-5.0035,0;5.2766,-3.5934,0;10.4412,2.4331,0;11.8238,-4.0691,0;6.263,-3.4291,0;9.1003,1.3321,0;4.6366,-2.8249,0;10.4809,-5.1676,0;9.8033,3.21,0;11.1874,-3.2911,0;6.613,-2.4868,0;8.4624,2.109,0;4.9866,-1.8826,0;9.8444,-4.3896,0;9.475,4.1545,0;10.616,-1.637,0;6.0895,4.5077,0;8.121,-3.3748,0;2.5998,-1.5032,0;2.6052,1.5109,0;8.8107,3.0518,0;10.1944,-3.4474,0;5.9766,-1.7088,0;-.8675,1.5031,0;.8675,-1.4978,0;10.0767,.4981,0;11.4471,-6.7533,0;3.7561,-4.4598,0;11.9456,1.539,0;13.3266,-4.9659,0;6.248,-5.179,0;7.5763,.4718,0;3.7734,-2.3201,0;8.9553,-6.0251,0;6.9528,2.9942,0;5.2216,4.011,0;4.9893,-.8827,0;8.9827,-3.8822,0;5.2083,.5006,0;6.5113,1.2425,0;3.9156,2.7569,0;.8678,2.0138,0;-.4327,-.2506,0;10.5778,1.4055,0;11.9585,-5.0969,0;5.444,-4.0645,0;10.767,2.8123,0;12.1503,-3.6905,0;6.7547,-3.5197,0;9.2672,.8608,0;4.3134,-3.2064,0;10.6469,-5.6393,0;10.2394,3.4545,0;11.624,-3.0474,0;6.9384,-2.1072,0;8.1377,1.7288,0;4.4946,-1.7935,0;9.519,-4.7692,0;9.9473,4.3187,0;9.0027,3.9904,0;9.3109,4.6268,0;11.0885,-1.4737,0;10.1434,-1.8003,0;10.4527,-1.1644,0;6.3379,4.0737,0;5.8411,4.9416,0;6.5235,4.7561,0;7.8673,-3.8056,0;8.3747,-2.9439,0;-1.2998,1.2518,0;1.3004,-1.748,0;10.5073,.2439,0;11.8772,-7.0083,0;3.7533,-4.9598,0;12.3817,1.7836,0;13.7631,-4.7222,0;6.6789,-5.4327,0;7.5714,-.0281,0;3.339,-2.5676,0;8.9496,-6.5251,0;

Duplicates ChEBI180828_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180828_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180828_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180828_s0.sdf

Formula	C₃₄H₄₂O₂₀
MW	770.69
InChIKey	YJJATMIYFDTODI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	96
Number_Heavy_Atoms	54
Number_Rings	6
Number_Bonds	101
Rotat_Bonds	20
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	20
HB_Donor	11
HB_Acceptor	12
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	14
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	20
Lipinski_Violations	3
XLogP3	0
XLogP	-2.85
logP	-2.8834
PSA	317.35
MR	176.808
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-774.45001
PM7_Total_Energy_ev	-10647.34807
PM7_Electronic_Energy_ev	-125692.65943
PM7_Dipole_Debye	5.57383
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.228
PM7_LUMO_Energy_ev	-1.215
PM7_COSMO_Area_square_ang	597.94
PM7_COSMO_Volue_cubic_ang	854.46
PM7_Electron_Affinity_ev	1.215
PM7_Ionization_Energy_ev	9.228
PM7_Energy_Gap_ev	8.013
PM7_Global_Hardness_ev	4.0065
PM7_Global_Softness_ev	0.2495944090852365
PM7_Chemical_Potential_ev	-5.2215
PM7_Electronigativity_ev	5.2215
PM7_Back_Donation_Energy_ev	-1.001625
PM7_Electrophilicity_ev	3.4024787532759264
OPENEYE_Name	5,7-dihydroxy-2-[3-methoxy-4-[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-phenyl]-3-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromen-4-one
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)COC5C(C(C(C(O5)C)O)O)O)O)O)O)OC)OC6C(C(C(C(O6)C)O)O)O
Canonical_SMILES	COc1cc(ccc1O[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)O)O)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](CO[C@H]2O[C@@H](C)[C@@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@@H]1O)O)O)O
InChI	1/C34H42O20/c1-10-20(37)24(41)27(44)32(49-10)48-9-18-22(39)26(43)29(46)34(53-18)54-31-23(40)19-14(36)7-13(35)8-17(19)51-30(31)12-4-5-15(16(6-12)47-3)52-33-28(45)25(42)21(38)11(2)50-33/h4-8,10-11,18,20-22,24-29,32-39,41-46H,9H2,1-3H3
InChI_3D	1S/C34H42O20/c1-10-20(37)24(41)27(44)32(49-10)48-9-18-22(39)26(43)29(46)34(53-18)54-31-23(40)19-14(36)7-13(35)8-17(19)51-30(31)12-4-5-15(16(6-12)47-3)52-33-28(45)25(42)21(38)11(2)50-33/h4-8,10-11,18,20-22,24-29,32-39,41-46H,9H2,1-3H3/t10-,11-,18+,20-,21-,22+,24-,25-,26-,27-,28-,29-,32-,33+,34-/m0/s1
AuxInfo	1/0/N:32,31,33,1,2,3,5,4,34,26,25,6,11,12,9,10,8,27,7,20,19,21,14,17,16,18,24,22,23,13,15,30,28,29,40,41,46,45,47,35,43,42,44,50,48,49,52,54,38,37,36,51,39,53/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;;;s16;s17;s18;s16;s18;s17;s19;s20;s21;s22;s23;s24;s25;s26;;s27;d14;s8s13;s25s28;s26s30;s27s29;s11;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s9s28;s10s33;s15s29;s30s34;s1;s2;s3;s4;s5;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;/rC:5.2102,1.0006,0;6.0796,1.4948,0;4.3484,2.5066,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0834,2.5,0;5.2178,3.011,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;10.0864,1.4981,0;11.4673,-5.0035,0;5.2766,-3.5934,0;10.4412,2.4331,0;11.8238,-4.0691,0;6.263,-3.4291,0;9.1003,1.3321,0;4.6366,-2.8249,0;10.4809,-5.1676,0;9.8033,3.21,0;11.1874,-3.2911,0;6.613,-2.4868,0;8.4624,2.109,0;4.9866,-1.8826,0;9.8444,-4.3896,0;9.475,4.1545,0;10.616,-1.637,0;6.0895,4.5077,0;8.121,-3.3748,0;2.5998,-1.5032,0;2.6052,1.5109,0;8.8107,3.0518,0;10.1944,-3.4474,0;5.9766,-1.7088,0;-.8675,1.5031,0;.8675,-1.4978,0;10.0767,.4981,0;11.4471,-6.7533,0;3.7561,-4.4598,0;11.9456,1.539,0;13.3266,-4.9659,0;6.248,-5.179,0;7.5763,.4718,0;3.7734,-2.3201,0;8.9553,-6.0251,0;6.9528,2.9942,0;5.2216,4.011,0;4.9893,-.8827,0;8.9827,-3.8822,0;5.2083,.5006,0;6.5113,1.2425,0;3.9156,2.7569,0;.8678,2.0138,0;-.4327,-.2506,0;10.5778,1.4055,0;11.9585,-5.0969,0;5.444,-4.0645,0;10.767,2.8123,0;12.1503,-3.6905,0;6.7547,-3.5197,0;9.2672,.8608,0;4.3134,-3.2064,0;10.6469,-5.6393,0;10.2394,3.4545,0;11.624,-3.0474,0;6.9384,-2.1072,0;8.1377,1.7288,0;4.4946,-1.7935,0;9.519,-4.7692,0;9.9473,4.3187,0;9.0027,3.9904,0;9.3109,4.6268,0;11.0885,-1.4737,0;10.1434,-1.8003,0;10.4527,-1.1644,0;6.3379,4.0737,0;5.8411,4.9416,0;6.5235,4.7561,0;7.8673,-3.8056,0;8.3747,-2.9439,0;-1.2998,1.2518,0;1.3004,-1.748,0;10.5073,.2439,0;11.8772,-7.0083,0;3.7533,-4.9598,0;12.3817,1.7836,0;13.7631,-4.7222,0;6.6789,-5.4327,0;7.5714,-.0281,0;3.339,-2.5676,0;8.9496,-6.5251,0;
Duplicates	ChEBI180828_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180828_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180828_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180828_s0.sdf