CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191968 (105675)

Formula C₃₄H₄₂O₂₀

MW 770.69

InChIKey POMAQDQEVHXLGT-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 -785.24916

PM7_Total_Energy_ev -10647.67822

PM7_Electronic_Energy_ev -130860.40468

PM7_Dipole_Debye 2.97933

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.078

PM7_LUMO_Energy_ev -0.875

PM7_COSMO_Area_square_ang 558.53

PM7_COSMO_Volue_cubic_ang 852.35

PM7_Electron_Affinity_ev 0.875

PM7_Ionization_Energy_ev 9.078

PM7_Energy_Gap_ev 8.203

PM7_Global_Hardness_ev 4.1015

PM7_Global_Softness_ev 0.2438132390588809

PM7_Chemical_Potential_ev -4.9765

PM7_Electronigativity_ev 4.9765

PM7_Back_Donation_Energy_ev -1.025375

PM7_Electrophilicity_ev 3.0190847555772278

OPENEYE_Name 3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4,5-dihydroxy-3-[(2~{R},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6-[[(2~{R},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)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)OC6C(C(C(C(O6)C)O)O)O)OC)O

Canonical_SMILES COc1cc(ccc1O)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[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)O

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

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

AuxInfo 1/0/N:32,31,33,1,2,3,5,4,34,26,25,6,11,9,12,10,8,27,7,20,19,21,14,17,16,18,23,22,13,15,24,29,28,30,41,40,42,47,46,48,35,44,43,45,50,49,51,54,38,37,36,39,52,53/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;;;s16;s17;s18;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;;s27;d14;s8s13;s25s28;s26s29;s27s30;s9;s11;s12;s16;s17;s18;s19;s20;s21;s22;s23;s10s33;s15s30;s24s28;s29s34;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;8.6893,-1.9759,0;-1.2165,-6.2279,0;4.6855,-4.3418,0;9.038,-2.9131,0;-.5765,-6.9963,0;3.7,-4.1722,0;7.7042,-1.8035,0;-.8766,-5.2874,0;5.3296,-3.5768,0;8.3952,-3.6859,0;.4135,-6.8224,0;3.355,-3.2281,0;7.0614,-2.5763,0;.1135,-5.1136,0;4.9846,-2.6326,0;7.8101,-5.3352,0;2.1355,-7.1343,0;6.0895,4.5077,0;1.8423,-4.108,0;2.5998,-1.5032,0;2.6052,1.5109,0;7.4036,-3.5214,0;.7636,-5.8802,0;3.9956,-2.4535,0;6.9528,2.9942,0;-.8675,1.5031,0;.8675,-1.4978,0;8.6836,-.2259,0;-2.7323,-5.3533,0;6.2013,-5.2164,0;10.5481,-2.0288,0;-2.0944,-7.8673,0;3.7056,-5.9222,0;6.1858,-.9335,0;-.877,-3.5374,0;5.2216,4.011,0;4.9893,-.8827,0;6.1955,-3.0765,0;.9779,-4.6108,0;5.2083,.5006,0;6.5113,1.2425,0;3.9156,2.7569,0;.8678,2.0138,0;-.4327,-.2506,0;9.1812,-1.8865,0;-1.5386,-6.6104,0;4.5156,-4.812,0;9.3614,-3.2945,0;-.4063,-7.4664,0;3.2078,-4.2602,0;7.8742,-1.3333,0;-1.3691,-5.2012,0;5.6507,-3.96,0;8.8297,-3.9332,0;.4122,-7.3224,0;3.0316,-2.8468,0;6.7391,-2.194,0;-.0581,-4.6439,0;5.4771,-2.5462,0;8.2813,-5.5024,0;7.3388,-5.168,0;7.6429,-5.8064,0;2.0464,-7.6263,0;2.2246,-6.6423,0;2.6275,-7.2234,0;6.3379,4.0737,0;5.8411,4.9416,0;6.5235,4.7561,0;1.5909,-3.6758,0;2.0937,-4.5402,0;7.3841,2.7412,0;-1.2998,1.2518,0;.4343,-1.7476,0;9.1158,.0255,0;-3.1653,-5.6034,0;6.2015,-5.7164,0;10.9827,-2.2762,0;-2.0957,-8.3673,0;3.2734,-6.1736,0;6.1842,-.4335,0;-1.3101,-3.2875,0;

Duplicates ChEBI191968

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191968.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191968.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191968.sdf

Formula	C₃₄H₄₂O₂₀
MW	770.69
InChIKey	POMAQDQEVHXLGT-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	-785.24916
PM7_Total_Energy_ev	-10647.67822
PM7_Electronic_Energy_ev	-130860.40468
PM7_Dipole_Debye	2.97933
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.078
PM7_LUMO_Energy_ev	-0.875
PM7_COSMO_Area_square_ang	558.53
PM7_COSMO_Volue_cubic_ang	852.35
PM7_Electron_Affinity_ev	0.875
PM7_Ionization_Energy_ev	9.078
PM7_Energy_Gap_ev	8.203
PM7_Global_Hardness_ev	4.1015
PM7_Global_Softness_ev	0.2438132390588809
PM7_Chemical_Potential_ev	-4.9765
PM7_Electronigativity_ev	4.9765
PM7_Back_Donation_Energy_ev	-1.025375
PM7_Electrophilicity_ev	3.0190847555772278
OPENEYE_Name	3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4,5-dihydroxy-3-[(2~{R},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6-[[(2~{R},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)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)OC6C(C(C(C(O6)C)O)O)O)OC)O
Canonical_SMILES	COc1cc(ccc1O)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[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)O
InChI	1/C34H42O20/c1-10-20(38)24(42)27(45)32(49-10)48-9-18-22(40)26(44)31(54-33-28(46)25(43)21(39)11(2)50-33)34(52-18)53-30-23(41)19-15(37)7-13(35)8-17(19)51-29(30)12-4-5-14(36)16(6-12)47-3/h4-8,10-11,18,20-22,24-28,31-40,42-46H,9H2,1-3H3
InChI_3D	1S/C34H42O20/c1-10-20(38)24(42)27(45)32(49-10)48-9-18-22(40)26(44)31(54-33-28(46)25(43)21(39)11(2)50-33)34(52-18)53-30-23(41)19-15(37)7-13(35)8-17(19)51-29(30)12-4-5-14(36)16(6-12)47-3/h4-8,10-11,18,20-22,24-28,31-40,42-46H,9H2,1-3H3/t10-,11-,18+,20-,21-,22+,24+,25+,26-,27+,28+,31+,32+,33-,34-/m0/s1
AuxInfo	1/0/N:32,31,33,1,2,3,5,4,34,26,25,6,11,9,12,10,8,27,7,20,19,21,14,17,16,18,23,22,13,15,24,29,28,30,41,40,42,47,46,48,35,44,43,45,50,49,51,54,38,37,36,39,52,53/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;;;s16;s17;s18;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;;s27;d14;s8s13;s25s28;s26s29;s27s30;s9;s11;s12;s16;s17;s18;s19;s20;s21;s22;s23;s10s33;s15s30;s24s28;s29s34;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;8.6893,-1.9759,0;-1.2165,-6.2279,0;4.6855,-4.3418,0;9.038,-2.9131,0;-.5765,-6.9963,0;3.7,-4.1722,0;7.7042,-1.8035,0;-.8766,-5.2874,0;5.3296,-3.5768,0;8.3952,-3.6859,0;.4135,-6.8224,0;3.355,-3.2281,0;7.0614,-2.5763,0;.1135,-5.1136,0;4.9846,-2.6326,0;7.8101,-5.3352,0;2.1355,-7.1343,0;6.0895,4.5077,0;1.8423,-4.108,0;2.5998,-1.5032,0;2.6052,1.5109,0;7.4036,-3.5214,0;.7636,-5.8802,0;3.9956,-2.4535,0;6.9528,2.9942,0;-.8675,1.5031,0;.8675,-1.4978,0;8.6836,-.2259,0;-2.7323,-5.3533,0;6.2013,-5.2164,0;10.5481,-2.0288,0;-2.0944,-7.8673,0;3.7056,-5.9222,0;6.1858,-.9335,0;-.877,-3.5374,0;5.2216,4.011,0;4.9893,-.8827,0;6.1955,-3.0765,0;.9779,-4.6108,0;5.2083,.5006,0;6.5113,1.2425,0;3.9156,2.7569,0;.8678,2.0138,0;-.4327,-.2506,0;9.1812,-1.8865,0;-1.5386,-6.6104,0;4.5156,-4.812,0;9.3614,-3.2945,0;-.4063,-7.4664,0;3.2078,-4.2602,0;7.8742,-1.3333,0;-1.3691,-5.2012,0;5.6507,-3.96,0;8.8297,-3.9332,0;.4122,-7.3224,0;3.0316,-2.8468,0;6.7391,-2.194,0;-.0581,-4.6439,0;5.4771,-2.5462,0;8.2813,-5.5024,0;7.3388,-5.168,0;7.6429,-5.8064,0;2.0464,-7.6263,0;2.2246,-6.6423,0;2.6275,-7.2234,0;6.3379,4.0737,0;5.8411,4.9416,0;6.5235,4.7561,0;1.5909,-3.6758,0;2.0937,-4.5402,0;7.3841,2.7412,0;-1.2998,1.2518,0;.4343,-1.7476,0;9.1158,.0255,0;-3.1653,-5.6034,0;6.2015,-5.7164,0;10.9827,-2.2762,0;-2.0957,-8.3673,0;3.2734,-6.1736,0;6.1842,-.4335,0;-1.3101,-3.2875,0;
Duplicates	ChEBI191968
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191968.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191968.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191968.sdf