CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190914_s0 (104796)

Formula C₃₉H₄₂O₂₁

MW 846.75

InChIKey JPWBILVSQWPLAW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 102

Number_Heavy_Atoms 60

Number_Rings 6

Number_Bonds 107

Rotat_Bonds 24

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 21

HB_Donor 10

HB_Acceptor 12

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 21

Lipinski_Violations 3

XLogP3 0

XLogP -0.62

logP -0.4246

PSA 323.42

MR 201.366

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -747.85831

PM7_Total_Energy_ev -11555.13832

PM7_Electronic_Energy_ev -136270.91487

PM7_Dipole_Debye 10.69525

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.879

PM7_LUMO_Energy_ev -1.088

PM7_COSMO_Area_square_ang 697.96

PM7_COSMO_Volue_cubic_ang 923.08

PM7_Electron_Affinity_ev 1.088

PM7_Ionization_Energy_ev 8.879

PM7_Energy_Gap_ev 7.791

PM7_Global_Hardness_ev 3.8955

PM7_Global_Softness_ev 0.2567064561673726

PM7_Chemical_Potential_ev -4.9835

PM7_Electronigativity_ev 4.9835

PM7_Back_Donation_Energy_ev -0.973875

PM7_Electrophilicity_ev 3.187687363624695

OPENEYE_Name [(2~{S},3~{S},4~{R},5~{S},6~{R})-2-[[(2~{R},3~{S},4~{R},5~{R},6~{S})-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-6-methoxy-4-oxo-chromen-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl] (~{E})-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoate

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)cc(c(c3O)OC)O)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)OC(=O)C=Cc6ccc(c(c6)OC)O)O)O)O)OC)O

Canonical_SMILES OC[C@H]1O[C@H](OC[C@H]2O[C@@H](Oc3c(oc4c(c3=O)c(O)c(c(c4)O)OC)c3ccc(c(c3)OC)O)[C@@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@@H]1O)O)OC(=O)/C=C/c1ccc(c(c1)OC)O

InChI 1/C39H42O21/c1-52-20-10-15(4-7-17(20)41)5-9-25(44)59-37-32(50)27(45)23(13-40)57-39(37)55-14-24-28(46)31(49)33(51)38(58-24)60-36-30(48)26-22(12-19(43)35(54-3)29(26)47)56-34(36)16-6-8-18(42)21(11-16)53-2/h4-12,23-24,27-28,31-33,37-43,45-47,49-51H,13-14H2,1-3H3

InChI_3D 1S/C39H42O21/c1-52-20-10-15(4-7-17(20)41)5-9-25(44)59-37-32(50)27(45)23(13-40)57-39(37)55-14-24-28(46)31(49)33(51)38(58-24)60-36-30(48)26-22(12-19(43)35(54-3)29(26)47)56-34(36)16-6-8-18(42)21(11-16)53-2/h4-12,23-24,27-28,31-33,37-43,45-47,49-51H,13-14H2,1-3H3/b9-5+/t23-,24-,27-,28-,31-,32-,33-,37+,38+,39+/m1/s1

AuxInfo 1/0/N:36,35,37,2,22,1,4,3,23,6,5,7,38,39,10,8,13,12,16,15,14,11,32,31,24,9,28,27,17,20,25,26,29,19,18,21,30,33,34,54,46,45,47,41,52,51,48,40,49,50,53,56,55,57,60,42,44,43,59,58/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s1d5;;s2d6;d7s9;s3;s4;s5d12;s6d13;s7;d9;d16s17;s8;s9;d19s20;s10;w22;s23;;;s25;s26;s25;s26;s27;s28;s29;s30;;;;s32;s31;d20;d24;s11s19;s31s33;s32s34;s12;s13;s16;s17;s25;s26;s27;s28;s29;s38;s14s35;s15s36;s18s37;s21s33;s24s30;s34s39;s1;s2;s3;s4;s5;s6;s7;s22;s23;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s39;s39;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;/rC:5.2102,1.0006,0;9.9977,.6873,0;6.0796,1.4948,0;9.9989,1.6873,0;4.3484,2.5066,0;11.7328,.6802,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;10.8602,.1812,0;1.7374,1.0057,0;6.0834,2.5,0;10.8715,2.1863,0;5.2178,3.011,0;11.7429,1.6853,0;0,1.0057,0;.868,-.4978,0;;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;10.8546,-.8188,0;11.7178,-1.3237,0;11.7122,-2.3236,0;5.2766,-3.5934,0;11.1685,-5.511,0;6.263,-3.4291,0;10.5243,-6.276,0;4.6366,-2.8249,0;10.8335,-4.5687,0;6.613,-2.4868,0;9.5352,-6.0968,0;4.9866,-1.8826,0;9.8444,-4.3896,0;6.0895,4.5077,0;12.6152,3.1816,0;-.8639,-1.5013,0;7.8116,-6.3995,0;8.121,-3.3748,0;2.5998,-1.5032,0;12.5754,-2.8285,0;2.6052,1.5109,0;5.9766,-1.7088,0;9.1903,-5.1527,0;6.9528,2.9942,0;10.8728,3.1863,0;-.8675,1.5031,0;.8675,-1.4978,0;3.7561,-4.4598,0;12.6889,-4.6445,0;6.248,-5.179,0;12.0375,-7.1551,0;3.7734,-2.3201,0;6.8267,-6.5724,0;5.2216,4.011,0;12.611,2.1816,0;-.8653,-.5013,0;4.9893,-.8827,0;10.8434,-2.8188,0;8.9827,-3.8822,0;5.2083,.5006,0;9.5636,.4391,0;6.5113,1.2425,0;9.5666,1.9385,0;3.9156,2.7569,0;12.164,.4271,0;.8678,2.0138,0;10.4202,-1.0664,0;12.1522,-1.0761,0;5.444,-4.0645,0;11.4885,-5.8952,0;6.7547,-3.5197,0;10.3516,-6.7452,0;4.3134,-3.2064,0;11.3265,-4.4852,0;6.9384,-2.1072,0;9.5339,-6.5968,0;4.4946,-1.7935,0;10.0185,-3.9209,0;6.3379,4.0737,0;5.8411,4.9416,0;6.5235,4.7561,0;12.1152,3.1837,0;13.1152,3.1796,0;12.6172,3.6816,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;7.8981,-6.892,0;7.7251,-5.907,0;8.3747,-2.9439,0;7.8673,-3.8056,0;7.3841,2.7412,0;10.44,3.4368,0;-1.2998,1.2518,0;1.3004,-1.748,0;3.7533,-4.9598,0;13.1205,-4.897,0;6.6789,-5.4327,0;12.0361,-7.6551,0;3.339,-2.5676,0;6.6553,-7.0422,0;

Duplicates ChEBI190914_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190914_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190914_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190914_s0.sdf

Formula	C₃₉H₄₂O₂₁
MW	846.75
InChIKey	JPWBILVSQWPLAW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	102
Number_Heavy_Atoms	60
Number_Rings	6
Number_Bonds	107
Rotat_Bonds	24
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	21
HB_Donor	10
HB_Acceptor	12
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	21
Lipinski_Violations	3
XLogP3	0
XLogP	-0.62
logP	-0.4246
PSA	323.42
MR	201.366
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-747.85831
PM7_Total_Energy_ev	-11555.13832
PM7_Electronic_Energy_ev	-136270.91487
PM7_Dipole_Debye	10.69525
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.879
PM7_LUMO_Energy_ev	-1.088
PM7_COSMO_Area_square_ang	697.96
PM7_COSMO_Volue_cubic_ang	923.08
PM7_Electron_Affinity_ev	1.088
PM7_Ionization_Energy_ev	8.879
PM7_Energy_Gap_ev	7.791
PM7_Global_Hardness_ev	3.8955
PM7_Global_Softness_ev	0.2567064561673726
PM7_Chemical_Potential_ev	-4.9835
PM7_Electronigativity_ev	4.9835
PM7_Back_Donation_Energy_ev	-0.973875
PM7_Electrophilicity_ev	3.187687363624695
OPENEYE_Name	[(2~{S},3~{S},4~{R},5~{S},6~{R})-2-[[(2~{R},3~{S},4~{R},5~{R},6~{S})-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-6-methoxy-4-oxo-chromen-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl] (~{E})-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoate
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(c(c3O)OC)O)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)OC(=O)C=Cc6ccc(c(c6)OC)O)O)O)O)OC)O
Canonical_SMILES	OC[C@H]1O[C@H](OC[C@H]2O[C@@H](Oc3c(oc4c(c3=O)c(O)c(c(c4)O)OC)c3ccc(c(c3)OC)O)[C@@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@@H]1O)O)OC(=O)/C=C/c1ccc(c(c1)OC)O
InChI	1/C39H42O21/c1-52-20-10-15(4-7-17(20)41)5-9-25(44)59-37-32(50)27(45)23(13-40)57-39(37)55-14-24-28(46)31(49)33(51)38(58-24)60-36-30(48)26-22(12-19(43)35(54-3)29(26)47)56-34(36)16-6-8-18(42)21(11-16)53-2/h4-12,23-24,27-28,31-33,37-43,45-47,49-51H,13-14H2,1-3H3
InChI_3D	1S/C39H42O21/c1-52-20-10-15(4-7-17(20)41)5-9-25(44)59-37-32(50)27(45)23(13-40)57-39(37)55-14-24-28(46)31(49)33(51)38(58-24)60-36-30(48)26-22(12-19(43)35(54-3)29(26)47)56-34(36)16-6-8-18(42)21(11-16)53-2/h4-12,23-24,27-28,31-33,37-43,45-47,49-51H,13-14H2,1-3H3/b9-5+/t23-,24-,27-,28-,31-,32-,33-,37+,38+,39+/m1/s1
AuxInfo	1/0/N:36,35,37,2,22,1,4,3,23,6,5,7,38,39,10,8,13,12,16,15,14,11,32,31,24,9,28,27,17,20,25,26,29,19,18,21,30,33,34,54,46,45,47,41,52,51,48,40,49,50,53,56,55,57,60,42,44,43,59,58/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s1d5;;s2d6;d7s9;s3;s4;s5d12;s6d13;s7;d9;d16s17;s8;s9;d19s20;s10;w22;s23;;;s25;s26;s25;s26;s27;s28;s29;s30;;;;s32;s31;d20;d24;s11s19;s31s33;s32s34;s12;s13;s16;s17;s25;s26;s27;s28;s29;s38;s14s35;s15s36;s18s37;s21s33;s24s30;s34s39;s1;s2;s3;s4;s5;s6;s7;s22;s23;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s39;s39;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;/rC:5.2102,1.0006,0;9.9977,.6873,0;6.0796,1.4948,0;9.9989,1.6873,0;4.3484,2.5066,0;11.7328,.6802,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;10.8602,.1812,0;1.7374,1.0057,0;6.0834,2.5,0;10.8715,2.1863,0;5.2178,3.011,0;11.7429,1.6853,0;0,1.0057,0;.868,-.4978,0;;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;10.8546,-.8188,0;11.7178,-1.3237,0;11.7122,-2.3236,0;5.2766,-3.5934,0;11.1685,-5.511,0;6.263,-3.4291,0;10.5243,-6.276,0;4.6366,-2.8249,0;10.8335,-4.5687,0;6.613,-2.4868,0;9.5352,-6.0968,0;4.9866,-1.8826,0;9.8444,-4.3896,0;6.0895,4.5077,0;12.6152,3.1816,0;-.8639,-1.5013,0;7.8116,-6.3995,0;8.121,-3.3748,0;2.5998,-1.5032,0;12.5754,-2.8285,0;2.6052,1.5109,0;5.9766,-1.7088,0;9.1903,-5.1527,0;6.9528,2.9942,0;10.8728,3.1863,0;-.8675,1.5031,0;.8675,-1.4978,0;3.7561,-4.4598,0;12.6889,-4.6445,0;6.248,-5.179,0;12.0375,-7.1551,0;3.7734,-2.3201,0;6.8267,-6.5724,0;5.2216,4.011,0;12.611,2.1816,0;-.8653,-.5013,0;4.9893,-.8827,0;10.8434,-2.8188,0;8.9827,-3.8822,0;5.2083,.5006,0;9.5636,.4391,0;6.5113,1.2425,0;9.5666,1.9385,0;3.9156,2.7569,0;12.164,.4271,0;.8678,2.0138,0;10.4202,-1.0664,0;12.1522,-1.0761,0;5.444,-4.0645,0;11.4885,-5.8952,0;6.7547,-3.5197,0;10.3516,-6.7452,0;4.3134,-3.2064,0;11.3265,-4.4852,0;6.9384,-2.1072,0;9.5339,-6.5968,0;4.4946,-1.7935,0;10.0185,-3.9209,0;6.3379,4.0737,0;5.8411,4.9416,0;6.5235,4.7561,0;12.1152,3.1837,0;13.1152,3.1796,0;12.6172,3.6816,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;7.8981,-6.892,0;7.7251,-5.907,0;8.3747,-2.9439,0;7.8673,-3.8056,0;7.3841,2.7412,0;10.44,3.4368,0;-1.2998,1.2518,0;1.3004,-1.748,0;3.7533,-4.9598,0;13.1205,-4.897,0;6.6789,-5.4327,0;12.0361,-7.6551,0;3.339,-2.5676,0;6.6553,-7.0422,0;
Duplicates	ChEBI190914_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190914_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190914_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190914_s0.sdf