CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184533_s0 (99234)

Formula C₃₈H₄₀O₁₈

MW 784.72

InChIKey WZAXZHIVHPRTIU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 96

Number_Heavy_Atoms 56

Number_Rings 6

Number_Bonds 101

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 18

HB_Donor 9

HB_Acceptor 11

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP -0.48

logP 0.1974

PSA 284.73

MR 191.325

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -651.43358

PM7_Total_Energy_ev -10520.72409

PM7_Electronic_Energy_ev -124121.76902

PM7_Dipole_Debye 7.33238

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.878

PM7_LUMO_Energy_ev -1.111

PM7_COSMO_Area_square_ang 639.55

PM7_COSMO_Volue_cubic_ang 889.93

PM7_Electron_Affinity_ev 1.111

PM7_Ionization_Energy_ev 8.878

PM7_Energy_Gap_ev 7.767

PM7_Global_Hardness_ev 3.8835

PM7_Global_Softness_ev 0.25749967812540236

PM7_Chemical_Potential_ev -4.9945

PM7_Electronigativity_ev 4.9945

PM7_Back_Donation_Energy_ev -0.970875

PM7_Electrophilicity_ev 3.2116686301017126

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

SMILES c1cc(ccc1c2cc(=O)c3c(o2)cc(c(c3O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)COC(=O)C=Cc6ccc(c(c6)OC)O)O)O)O)OC)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O[C@H]1O[C@@H](COC(=O)/C=C/c2ccc(c(c2)OC)O)[C@@H]([C@@H]([C@@H]1O)O)O)c1c(OC)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O

InChI 1/C38H40O18/c1-50-22-11-16(3-9-19(22)41)4-10-27(43)52-15-26-31(45)33(47)35(49)38(55-26)56-37-34(48)30(44)25(14-39)54-36(37)29-23(51-2)13-24-28(32(29)46)20(42)12-21(53-24)17-5-7-18(40)8-6-17/h3-13,25-26,30-31,33-41,44-49H,14-15H2,1-2H3

InChI_3D 1S/C38H40O18/c1-50-22-11-16(3-9-19(22)41)4-10-27(43)52-15-26-31(45)33(47)35(49)38(55-26)56-37-34(48)30(44)25(14-39)54-36(37)29-23(51-2)13-24-28(32(29)46)20(42)12-21(53-24)17-5-7-18(40)8-6-17/h3-13,25-26,30-31,33-41,44-49H,14-15H2,1-2H3/b10-4+/t25-,26+,30+,31+,33+,34+,35+,36+,37-,38-/m1/s1

AuxInfo 1/0/N:35,36,3,22,1,2,4,5,6,23,7,19,8,37,38,11,9,14,15,21,20,16,17,13,32,33,24,10,12,29,30,18,28,27,31,25,26,34,52,44,45,39,40,49,50,46,48,47,51,53,54,55,41,42,43,56/E:(5,6)(7,8)/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;s1d2;;s3d7;;d8s10;s4d5;s6;s7d15;s8d12;d10s12;;s9d19;s10s19;s11;w22;s23;s12;s25;s26;;s27;s28;s28;s29;s30;s31;;;s32;s33;d21;d24;s13s20;s25s32;s33s34;s14;s15;s18;s27;s28;s29;s30;s31;s37;s16s35;s17s36;s24s38;s26s34;s1;s2;s3;s4;s5;s6;s7;s8;s19;s22;s23;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s44;s45;s46;s47;s48;s49;s50;s51;s52;/rC:4.344,2.5014,0;5.208,.9968,0;-6.8775,7.3004,0;5.2157,3.002,0;6.0797,1.4974,0;-7.2205,8.2398,0;-8.5057,6.7007,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;-7.5151,6.53,0;;1.7374,1.0057,0;6.088,2.5025,0;-8.2111,8.4105,0;-8.8588,7.6418,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-7.1681,5.5922,0;-7.8068,4.8227,0;-7.4597,3.8848,0;-1.5143,-.8772,0;-2.5046,-1.0493,0;-2.8463,-1.9891,0;-6.8451,.0176,0;-2.2076,-2.7587,0;-6.509,.9595,0;-6.2019,-.7481,0;-1.2173,-2.5866,0;-5.5196,1.1374,0;-5.2126,-.5702,0;-10.1899,8.75,0;-.8705,2.5031,0;-.2336,-2.7665,0;-6.127,2.7786,0;2.5998,-1.5032,0;-8.0984,3.1154,0;2.6052,1.5109,0;-.8656,-1.645,0;-4.8664,.3734,0;6.9552,3.0005,0;-8.554,9.3499,0;.8675,-1.4978,0;-3.9758,-3.3258,0;-7.9667,-1.3257,0;-1.6148,-4.4052,0;-8.234,1.2542,0;-5.5994,-2.3912,0;.7501,-2.9465,0;-9.8442,7.8116,0;-.8675,1.5031,0;-6.474,3.7165,0;-4.2279,-.7444,0;3.9112,2.7518,0;5.2061,.4968,0;-6.3848,7.2155,0;5.2154,3.502,0;6.5114,1.2451,0;-6.9001,8.6236,0;-8.8245,6.3155,0;.8678,2.0138,0;3.9084,-.2548,0;-6.6752,5.508,0;-8.2996,4.9069,0;-1.685,-.4073,0;-2.5039,-.5493,0;-3.2789,-1.7385,0;-7.2792,.2657,0;-2.6417,-3.0067,0;-6.5112,1.4595,0;-6.6346,-.9988,0;-1.2195,-3.0866,0;-5.0885,1.3905,0;-5.2119,-1.0702,0;-9.7207,8.9228,0;-10.6591,8.5771,0;-10.3627,9.2192,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;-.3236,-3.2584,0;-.1436,-2.2747,0;-6.5959,2.6051,0;-5.658,2.9521,0;6.9563,3.5005,0;-8.233,9.7332,0;1.3004,-1.748,0;-4.4679,-3.2373,0;-8.4594,-1.24,0;-1.9375,-4.7871,0;-8.5533,.8695,0;-5.9199,-2.775,0;.9181,-3.4174,0;

Duplicates ChEBI184533_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184533_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184533_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184533_s0.sdf

Formula	C₃₈H₄₀O₁₈
MW	784.72
InChIKey	WZAXZHIVHPRTIU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	96
Number_Heavy_Atoms	56
Number_Rings	6
Number_Bonds	101
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	18
HB_Donor	9
HB_Acceptor	11
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	-0.48
logP	0.1974
PSA	284.73
MR	191.325
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-651.43358
PM7_Total_Energy_ev	-10520.72409
PM7_Electronic_Energy_ev	-124121.76902
PM7_Dipole_Debye	7.33238
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.878
PM7_LUMO_Energy_ev	-1.111
PM7_COSMO_Area_square_ang	639.55
PM7_COSMO_Volue_cubic_ang	889.93
PM7_Electron_Affinity_ev	1.111
PM7_Ionization_Energy_ev	8.878
PM7_Energy_Gap_ev	7.767
PM7_Global_Hardness_ev	3.8835
PM7_Global_Softness_ev	0.25749967812540236
PM7_Chemical_Potential_ev	-4.9945
PM7_Electronigativity_ev	4.9945
PM7_Back_Donation_Energy_ev	-0.970875
PM7_Electrophilicity_ev	3.2116686301017126
OPENEYE_Name	[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-[(2~{S},3~{R},4~{S},5~{R},6~{R})-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-chromen-6-yl]-6-(hydroxymethyl)tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl (~{E})-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoate
SMILES	c1cc(ccc1c2cc(=O)c3c(o2)cc(c(c3O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)COC(=O)C=Cc6ccc(c(c6)OC)O)O)O)O)OC)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O[C@H]1O[C@@H](COC(=O)/C=C/c2ccc(c(c2)OC)O)[C@@H]([C@@H]([C@@H]1O)O)O)c1c(OC)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O
InChI	1/C38H40O18/c1-50-22-11-16(3-9-19(22)41)4-10-27(43)52-15-26-31(45)33(47)35(49)38(55-26)56-37-34(48)30(44)25(14-39)54-36(37)29-23(51-2)13-24-28(32(29)46)20(42)12-21(53-24)17-5-7-18(40)8-6-17/h3-13,25-26,30-31,33-41,44-49H,14-15H2,1-2H3
InChI_3D	1S/C38H40O18/c1-50-22-11-16(3-9-19(22)41)4-10-27(43)52-15-26-31(45)33(47)35(49)38(55-26)56-37-34(48)30(44)25(14-39)54-36(37)29-23(51-2)13-24-28(32(29)46)20(42)12-21(53-24)17-5-7-18(40)8-6-17/h3-13,25-26,30-31,33-41,44-49H,14-15H2,1-2H3/b10-4+/t25-,26+,30+,31+,33+,34+,35+,36+,37-,38-/m1/s1
AuxInfo	1/0/N:35,36,3,22,1,2,4,5,6,23,7,19,8,37,38,11,9,14,15,21,20,16,17,13,32,33,24,10,12,29,30,18,28,27,31,25,26,34,52,44,45,39,40,49,50,46,48,47,51,53,54,55,41,42,43,56/E:(5,6)(7,8)/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;s1d2;;s3d7;;d8s10;s4d5;s6;s7d15;s8d12;d10s12;;s9d19;s10s19;s11;w22;s23;s12;s25;s26;;s27;s28;s28;s29;s30;s31;;;s32;s33;d21;d24;s13s20;s25s32;s33s34;s14;s15;s18;s27;s28;s29;s30;s31;s37;s16s35;s17s36;s24s38;s26s34;s1;s2;s3;s4;s5;s6;s7;s8;s19;s22;s23;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s44;s45;s46;s47;s48;s49;s50;s51;s52;/rC:4.344,2.5014,0;5.208,.9968,0;-6.8775,7.3004,0;5.2157,3.002,0;6.0797,1.4974,0;-7.2205,8.2398,0;-8.5057,6.7007,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;-7.5151,6.53,0;;1.7374,1.0057,0;6.088,2.5025,0;-8.2111,8.4105,0;-8.8588,7.6418,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-7.1681,5.5922,0;-7.8068,4.8227,0;-7.4597,3.8848,0;-1.5143,-.8772,0;-2.5046,-1.0493,0;-2.8463,-1.9891,0;-6.8451,.0176,0;-2.2076,-2.7587,0;-6.509,.9595,0;-6.2019,-.7481,0;-1.2173,-2.5866,0;-5.5196,1.1374,0;-5.2126,-.5702,0;-10.1899,8.75,0;-.8705,2.5031,0;-.2336,-2.7665,0;-6.127,2.7786,0;2.5998,-1.5032,0;-8.0984,3.1154,0;2.6052,1.5109,0;-.8656,-1.645,0;-4.8664,.3734,0;6.9552,3.0005,0;-8.554,9.3499,0;.8675,-1.4978,0;-3.9758,-3.3258,0;-7.9667,-1.3257,0;-1.6148,-4.4052,0;-8.234,1.2542,0;-5.5994,-2.3912,0;.7501,-2.9465,0;-9.8442,7.8116,0;-.8675,1.5031,0;-6.474,3.7165,0;-4.2279,-.7444,0;3.9112,2.7518,0;5.2061,.4968,0;-6.3848,7.2155,0;5.2154,3.502,0;6.5114,1.2451,0;-6.9001,8.6236,0;-8.8245,6.3155,0;.8678,2.0138,0;3.9084,-.2548,0;-6.6752,5.508,0;-8.2996,4.9069,0;-1.685,-.4073,0;-2.5039,-.5493,0;-3.2789,-1.7385,0;-7.2792,.2657,0;-2.6417,-3.0067,0;-6.5112,1.4595,0;-6.6346,-.9988,0;-1.2195,-3.0866,0;-5.0885,1.3905,0;-5.2119,-1.0702,0;-9.7207,8.9228,0;-10.6591,8.5771,0;-10.3627,9.2192,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;-.3236,-3.2584,0;-.1436,-2.2747,0;-6.5959,2.6051,0;-5.658,2.9521,0;6.9563,3.5005,0;-8.233,9.7332,0;1.3004,-1.748,0;-4.4679,-3.2373,0;-8.4594,-1.24,0;-1.9375,-4.7871,0;-8.5533,.8695,0;-5.9199,-2.775,0;.9181,-3.4174,0;
Duplicates	ChEBI184533_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184533_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184533_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184533_s0.sdf