CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191708_s0 (105470)

Formula C₃₆H₃₆O₁₈

MW 756.67

InChIKey MWRFISCXYNYBKS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 54

Number_Rings 6

Number_Bonds 95

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 18

HB_Donor 11

HB_Acceptor 13

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP -1.96

logP -0.4086

PSA 306.73

MR 182.387

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -659.16134

PM7_Total_Energy_ev -10221.60289

PM7_Electronic_Energy_ev -113099.07439

PM7_Dipole_Debye 7.05385

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.037

PM7_LUMO_Energy_ev -1.33

PM7_COSMO_Area_square_ang 641.02

PM7_COSMO_Volue_cubic_ang 824.22

PM7_Electron_Affinity_ev 1.33

PM7_Ionization_Energy_ev 9.037

PM7_Energy_Gap_ev 7.707

PM7_Global_Hardness_ev 3.8535

PM7_Global_Softness_ev 0.2595043466978072

PM7_Chemical_Potential_ev -5.1835

PM7_Electronigativity_ev 5.1835

PM7_Back_Donation_Energy_ev -0.963375

PM7_Electrophilicity_ev 3.4862686194368755

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

SMILES c1cc(c(cc1c2cc(=O)c3c(o2)cc(c(c3O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)COC(=O)C=Cc6ccc(cc6)O)O)O)O)O)O)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(cc2)O)[C@@H]([C@@H]([C@@H]1O)O)O)c1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(c(c1)O)O

InChI 1/C36H36O18/c37-12-23-28(44)32(48)35(54-36-33(49)31(47)29(45)24(53-36)13-50-25(43)8-3-14-1-5-16(38)6-2-14)34(52-23)27-20(42)11-22-26(30(27)46)19(41)10-21(51-22)15-4-7-17(39)18(40)9-15/h1-11,23-24,28-29,31-40,42,44-49H,12-13H2

InChI_3D 1S/C36H36O18/c37-12-23-28(44)32(48)35(54-36-33(49)31(47)29(45)24(53-36)13-50-25(43)8-3-14-1-5-16(38)6-2-14)34(52-23)27-20(42)11-22-26(30(27)46)19(41)10-21(51-22)15-4-7-17(39)18(40)9-15/h1-11,23-24,28-29,31-40,42,44-49H,12-13H2/b8-3+/t23-,24+,28+,29+,31+,32+,33+,34+,35-,36-/m1/s1

AuxInfo 1/0/N:2,3,22,1,5,6,4,23,7,19,8,35,36,11,9,14,15,16,21,17,20,13,32,33,24,10,12,29,30,18,28,27,31,25,26,34,52,42,43,44,37,45,38,49,50,46,48,47,51,53,39,40,41,54/E:(1,2)(5,6)/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;s1d7;;s2d3;;d8s10;s5d6;s4;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;s16;s17;s18;s27;s28;s29;s30;s31;s35;s24s36;s26s34;s1;s2;s3;s4;s5;s6;s7;s8;s19;s22;s23;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s35;s36;s36;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;/rC:4.3484,2.5014,0;-12.114,-5.145,0;-10.7921,-6.2688,0;5.2134,3.0032,0;-12.7651,-5.9108,0;-11.4432,-7.0346,0;5.2147,.998,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;-11.1308,-5.3278,0;;1.7374,1.0057,0;-12.433,-6.8595,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-10.4831,-4.5659,0;-9.4994,-4.7459,0;-8.8517,-3.9841,0;-1.5143,-.8772,0;-2.5046,-1.0493,0;-2.8463,-1.9891,0;-6.9477,-.5624,0;-2.2076,-2.7587,0;-6.9551,-1.5624,0;-6.0809,-.0637,0;-1.2173,-2.5866,0;-6.0868,-2.0689,0;-5.2126,-.5702,0;-.2336,-2.7665,0;-7.2203,-3.4022,0;2.5998,-1.5032,0;-9.1877,-3.0422,0;2.6052,1.5109,0;-.8656,-1.645,0;-5.2112,-1.5754,0;-13.0807,-7.6214,0;6.9485,3.0016,0;6.9541,.9939,0;-.8675,1.5031,0;.8675,-1.4978,0;-3.9758,-3.3258,0;-7.5404,1.0842,0;-1.6148,-4.4052,0;-8.6765,-1.2474,0;-4.9513,1.2729,0;.7501,-2.9465,0;-7.8681,-4.1641,0;-4.2279,-.7444,0;3.9156,2.7518,0;-12.2813,-4.6738,0;-10.3002,-6.358,0;5.2131,3.5032,0;-13.2566,-5.8193,0;-11.2739,-7.505,0;5.2128,.498,0;.8678,2.0138,0;3.9084,-.2548,0;-10.6511,-4.095,0;-9.3315,-5.2169,0;-1.685,-.4073,0;-2.5039,-.5493,0;-3.2789,-1.7385,0;-7.4406,-.6465,0;-2.6417,-3.0067,0;-7.1287,-2.0313,0;-6.4013,.3201,0;-1.2195,-3.0866,0;-5.7687,-2.4546,0;-5.0404,-.1008,0;-.3236,-3.2584,0;-.1436,-2.2747,0;-7.6013,-3.0783,0;-6.8394,-3.726,0;-13.5725,-7.5314,0;6.9475,3.5016,0;7.3874,1.2435,0;-1.2998,1.2518,0;1.3004,-1.748,0;-4.4679,-3.2373,0;-8.0325,1.1727,0;-1.9375,-4.7871,0;-8.8445,-.7765,0;-5.1206,1.7433,0;.9181,-3.4174,0;

Duplicates ChEBI191708_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191708_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191708_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191708_s0.sdf

Formula	C₃₆H₃₆O₁₈
MW	756.67
InChIKey	MWRFISCXYNYBKS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	54
Number_Rings	6
Number_Bonds	95
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	18
HB_Donor	11
HB_Acceptor	13
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	-1.96
logP	-0.4086
PSA	306.73
MR	182.387
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-659.16134
PM7_Total_Energy_ev	-10221.60289
PM7_Electronic_Energy_ev	-113099.07439
PM7_Dipole_Debye	7.05385
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.037
PM7_LUMO_Energy_ev	-1.33
PM7_COSMO_Area_square_ang	641.02
PM7_COSMO_Volue_cubic_ang	824.22
PM7_Electron_Affinity_ev	1.33
PM7_Ionization_Energy_ev	9.037
PM7_Energy_Gap_ev	7.707
PM7_Global_Hardness_ev	3.8535
PM7_Global_Softness_ev	0.2595043466978072
PM7_Chemical_Potential_ev	-5.1835
PM7_Electronigativity_ev	5.1835
PM7_Back_Donation_Energy_ev	-0.963375
PM7_Electrophilicity_ev	3.4862686194368755
OPENEYE_Name	[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-[(2~{S},3~{R},4~{S},5~{R},6~{R})-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl (~{E})-3-(4-hydroxyphenyl)prop-2-enoate
SMILES	c1cc(c(cc1c2cc(=O)c3c(o2)cc(c(c3O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)COC(=O)C=Cc6ccc(cc6)O)O)O)O)O)O)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(cc2)O)[C@@H]([C@@H]([C@@H]1O)O)O)c1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(c(c1)O)O
InChI	1/C36H36O18/c37-12-23-28(44)32(48)35(54-36-33(49)31(47)29(45)24(53-36)13-50-25(43)8-3-14-1-5-16(38)6-2-14)34(52-23)27-20(42)11-22-26(30(27)46)19(41)10-21(51-22)15-4-7-17(39)18(40)9-15/h1-11,23-24,28-29,31-40,42,44-49H,12-13H2
InChI_3D	1S/C36H36O18/c37-12-23-28(44)32(48)35(54-36-33(49)31(47)29(45)24(53-36)13-50-25(43)8-3-14-1-5-16(38)6-2-14)34(52-23)27-20(42)11-22-26(30(27)46)19(41)10-21(51-22)15-4-7-17(39)18(40)9-15/h1-11,23-24,28-29,31-40,42,44-49H,12-13H2/b8-3+/t23-,24+,28+,29+,31+,32+,33+,34+,35-,36-/m1/s1
AuxInfo	1/0/N:2,3,22,1,5,6,4,23,7,19,8,35,36,11,9,14,15,16,21,17,20,13,32,33,24,10,12,29,30,18,28,27,31,25,26,34,52,42,43,44,37,45,38,49,50,46,48,47,51,53,39,40,41,54/E:(1,2)(5,6)/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;s1d7;;s2d3;;d8s10;s5d6;s4;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;s16;s17;s18;s27;s28;s29;s30;s31;s35;s24s36;s26s34;s1;s2;s3;s4;s5;s6;s7;s8;s19;s22;s23;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s35;s36;s36;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;/rC:4.3484,2.5014,0;-12.114,-5.145,0;-10.7921,-6.2688,0;5.2134,3.0032,0;-12.7651,-5.9108,0;-11.4432,-7.0346,0;5.2147,.998,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;-11.1308,-5.3278,0;;1.7374,1.0057,0;-12.433,-6.8595,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-10.4831,-4.5659,0;-9.4994,-4.7459,0;-8.8517,-3.9841,0;-1.5143,-.8772,0;-2.5046,-1.0493,0;-2.8463,-1.9891,0;-6.9477,-.5624,0;-2.2076,-2.7587,0;-6.9551,-1.5624,0;-6.0809,-.0637,0;-1.2173,-2.5866,0;-6.0868,-2.0689,0;-5.2126,-.5702,0;-.2336,-2.7665,0;-7.2203,-3.4022,0;2.5998,-1.5032,0;-9.1877,-3.0422,0;2.6052,1.5109,0;-.8656,-1.645,0;-5.2112,-1.5754,0;-13.0807,-7.6214,0;6.9485,3.0016,0;6.9541,.9939,0;-.8675,1.5031,0;.8675,-1.4978,0;-3.9758,-3.3258,0;-7.5404,1.0842,0;-1.6148,-4.4052,0;-8.6765,-1.2474,0;-4.9513,1.2729,0;.7501,-2.9465,0;-7.8681,-4.1641,0;-4.2279,-.7444,0;3.9156,2.7518,0;-12.2813,-4.6738,0;-10.3002,-6.358,0;5.2131,3.5032,0;-13.2566,-5.8193,0;-11.2739,-7.505,0;5.2128,.498,0;.8678,2.0138,0;3.9084,-.2548,0;-10.6511,-4.095,0;-9.3315,-5.2169,0;-1.685,-.4073,0;-2.5039,-.5493,0;-3.2789,-1.7385,0;-7.4406,-.6465,0;-2.6417,-3.0067,0;-7.1287,-2.0313,0;-6.4013,.3201,0;-1.2195,-3.0866,0;-5.7687,-2.4546,0;-5.0404,-.1008,0;-.3236,-3.2584,0;-.1436,-2.2747,0;-7.6013,-3.0783,0;-6.8394,-3.726,0;-13.5725,-7.5314,0;6.9475,3.5016,0;7.3874,1.2435,0;-1.2998,1.2518,0;1.3004,-1.748,0;-4.4679,-3.2373,0;-8.0325,1.1727,0;-1.9375,-4.7871,0;-8.8445,-.7765,0;-5.1206,1.7433,0;.9181,-3.4174,0;
Duplicates	ChEBI191708_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191708_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191708_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191708_s0.sdf