CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183328 (98142)

Formula C₃₄H₄₂O₂₀

MW 770.69

InChIKey NMGVHLDIHNFGQB-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 -2.5323

PSA 317.35

MR 177.069

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -790.29871

PM7_Total_Energy_ev -10647.78956

PM7_Electronic_Energy_ev -130364.23365

PM7_Dipole_Debye 2.10206

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.073

PM7_LUMO_Energy_ev -1.128

PM7_COSMO_Area_square_ang 576.42

PM7_COSMO_Volue_cubic_ang 853.81

PM7_Electron_Affinity_ev 1.128

PM7_Ionization_Energy_ev 9.073

PM7_Energy_Gap_ev 7.945

PM7_Global_Hardness_ev 3.9725

PM7_Global_Softness_ev 0.2517306482064191

PM7_Chemical_Potential_ev -5.1005

PM7_Electronigativity_ev 5.1005

PM7_Back_Donation_Energy_ev -0.993125

PM7_Electrophilicity_ev 3.274399024543738

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

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

Canonical_SMILES COc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)[C@@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)O)O

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

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

AuxInfo 1/0/N:31,32,33,1,2,3,5,4,34,25,26,6,11,9,10,12,8,27,7,19,21,20,14,16,17,23,22,24,13,18,15,30,29,28,40,41,42,45,47,46,35,43,44,49,48,50,51,54,38,37,36,39,53,52/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;;;s16;s17;s18;s17;s16;s18;s19;s21;s20;s22;s23;s24;s25;s26;;s27;d14;s8s13;s25s29;s26s30;s27s28;s9;s10;s12;s16;s17;s19;s20;s21;s22;s23;s24;s11s33;s15s28;s18s29;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;11.1214,-9.4597,0;5.2766,-3.5934,0;11.4673,-5.0035,0;10.1374,-9.2814,0;6.263,-3.4291,0;11.8238,-4.0691,0;4.6366,-2.8249,0;11.7722,-8.7004,0;10.4809,-5.1676,0;9.8008,-8.3343,0;11.1874,-3.2911,0;6.613,-2.4868,0;4.9866,-1.8826,0;11.4356,-7.7533,0;9.8444,-4.3896,0;8.2803,-9.2007,0;10.616,-1.637,0;-1.732,1.0005,0;8.121,-3.3748,0;2.5998,-1.5032,0;2.6052,1.5109,0;10.4482,-7.5654,0;10.1944,-3.4474,0;5.9766,-1.7088,0;6.9528,2.9942,0;5.2216,4.011,0;.8675,-1.4978,0;12.6294,-10.3477,0;3.7561,-4.4598,0;10.1274,-11.0314,0;6.248,-5.179,0;13.3266,-4.9659,0;3.7734,-2.3201,0;13.2952,-7.8385,0;8.9553,-6.0251,0;-.8675,1.5031,0;4.9893,-.8827,0;11.4471,-6.7533,0;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;10.9472,-9.9284,0;5.444,-4.0645,0;11.9585,-5.0969,0;9.6444,-9.365,0;6.7547,-3.5197,0;12.1503,-3.6905,0;4.3134,-3.2064,0;12.0899,-9.0865,0;10.6469,-5.6393,0;9.4808,-7.9501,0;11.624,-3.0474,0;6.9384,-2.1072,0;4.4946,-1.7935,0;11.9288,-7.6712,0;9.519,-4.7692,0;8.0327,-8.7663,0;8.5279,-9.6351,0;7.8459,-9.4483,0;11.0885,-1.4737,0;10.1434,-1.8003,0;10.4527,-1.1644,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;7.8673,-3.8056,0;8.3747,-2.9439,0;7.3841,2.7412,0;5.6556,4.2593,0;1.3004,-1.748,0;12.6251,-10.8477,0;3.7533,-4.9598,0;9.693,-11.2789,0;6.6789,-5.4327,0;13.7631,-4.7222,0;3.339,-2.5676,0;13.726,-8.0922,0;8.9496,-6.5251,0;

Duplicates ChEBI183328

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183328.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183328.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183328.sdf

Formula	C₃₄H₄₂O₂₀
MW	770.69
InChIKey	NMGVHLDIHNFGQB-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	-2.5323
PSA	317.35
MR	177.069
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-790.29871
PM7_Total_Energy_ev	-10647.78956
PM7_Electronic_Energy_ev	-130364.23365
PM7_Dipole_Debye	2.10206
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.073
PM7_LUMO_Energy_ev	-1.128
PM7_COSMO_Area_square_ang	576.42
PM7_COSMO_Volue_cubic_ang	853.81
PM7_Electron_Affinity_ev	1.128
PM7_Ionization_Energy_ev	9.073
PM7_Energy_Gap_ev	7.945
PM7_Global_Hardness_ev	3.9725
PM7_Global_Softness_ev	0.2517306482064191
PM7_Chemical_Potential_ev	-5.1005
PM7_Electronigativity_ev	5.1005
PM7_Back_Donation_Energy_ev	-0.993125
PM7_Electrophilicity_ev	3.274399024543738
OPENEYE_Name	3-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-[[(2~{R},3~{R},4~{R},5~{S},6~{S})-3,5-dihydroxy-6-methyl-4-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-chromen-4-one
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)OC)OC4C(C(C(C(O4)COC5C(C(C(C(O5)C)O)OC6C(C(C(C(O6)C)O)O)O)O)O)O)O)O)O
Canonical_SMILES	COc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)[C@@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)O)O
InChI	1/C34H42O20/c1-10-20(38)24(42)26(44)33(50-10)53-30-21(39)11(2)49-32(28(30)46)48-9-18-22(40)25(43)27(45)34(52-18)54-31-23(41)19-16(37)7-13(47-3)8-17(19)51-29(31)12-4-5-14(35)15(36)6-12/h4-8,10-11,18,20-22,24-28,30,32-40,42-46H,9H2,1-3H3
InChI_3D	1S/C34H42O20/c1-10-20(38)24(42)26(44)33(50-10)53-30-21(39)11(2)49-32(28(30)46)48-9-18-22(40)25(43)27(45)34(52-18)54-31-23(41)19-16(37)7-13(47-3)8-17(19)51-29(31)12-4-5-14(35)15(36)6-12/h4-8,10-11,18,20-22,24-28,30,32-40,42-46H,9H2,1-3H3/t10-,11-,18+,20-,21-,22-,24+,25-,26+,27+,28+,30+,32+,33-,34-/m0/s1
AuxInfo	1/0/N:31,32,33,1,2,3,5,4,34,25,26,6,11,9,10,12,8,27,7,19,21,20,14,16,17,23,22,24,13,18,15,30,29,28,40,41,42,45,47,46,35,43,44,49,48,50,51,54,38,37,36,39,53,52/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;;;s16;s17;s18;s17;s16;s18;s19;s21;s20;s22;s23;s24;s25;s26;;s27;d14;s8s13;s25s29;s26s30;s27s28;s9;s10;s12;s16;s17;s19;s20;s21;s22;s23;s24;s11s33;s15s28;s18s29;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;11.1214,-9.4597,0;5.2766,-3.5934,0;11.4673,-5.0035,0;10.1374,-9.2814,0;6.263,-3.4291,0;11.8238,-4.0691,0;4.6366,-2.8249,0;11.7722,-8.7004,0;10.4809,-5.1676,0;9.8008,-8.3343,0;11.1874,-3.2911,0;6.613,-2.4868,0;4.9866,-1.8826,0;11.4356,-7.7533,0;9.8444,-4.3896,0;8.2803,-9.2007,0;10.616,-1.637,0;-1.732,1.0005,0;8.121,-3.3748,0;2.5998,-1.5032,0;2.6052,1.5109,0;10.4482,-7.5654,0;10.1944,-3.4474,0;5.9766,-1.7088,0;6.9528,2.9942,0;5.2216,4.011,0;.8675,-1.4978,0;12.6294,-10.3477,0;3.7561,-4.4598,0;10.1274,-11.0314,0;6.248,-5.179,0;13.3266,-4.9659,0;3.7734,-2.3201,0;13.2952,-7.8385,0;8.9553,-6.0251,0;-.8675,1.5031,0;4.9893,-.8827,0;11.4471,-6.7533,0;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;10.9472,-9.9284,0;5.444,-4.0645,0;11.9585,-5.0969,0;9.6444,-9.365,0;6.7547,-3.5197,0;12.1503,-3.6905,0;4.3134,-3.2064,0;12.0899,-9.0865,0;10.6469,-5.6393,0;9.4808,-7.9501,0;11.624,-3.0474,0;6.9384,-2.1072,0;4.4946,-1.7935,0;11.9288,-7.6712,0;9.519,-4.7692,0;8.0327,-8.7663,0;8.5279,-9.6351,0;7.8459,-9.4483,0;11.0885,-1.4737,0;10.1434,-1.8003,0;10.4527,-1.1644,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;7.8673,-3.8056,0;8.3747,-2.9439,0;7.3841,2.7412,0;5.6556,4.2593,0;1.3004,-1.748,0;12.6251,-10.8477,0;3.7533,-4.9598,0;9.693,-11.2789,0;6.6789,-5.4327,0;13.7631,-4.7222,0;3.339,-2.5676,0;13.726,-8.0922,0;8.9496,-6.5251,0;
Duplicates	ChEBI183328
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183328.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183328.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183328.sdf