CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189505_s0 (103712)

Formula C₃₆H₃₆O₁₈

MW 756.67

InChIKey HLWFQXZBFQLASS-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 20

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 18

HB_Donor 10

HB_Acceptor 12

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP -0.91

logP 0.2828

PSA 295.73

MR 182.751

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -653.87799

PM7_Total_Energy_ev -10221.48573

PM7_Electronic_Energy_ev -114016.05764

PM7_Dipole_Debye 4.50585

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.275

PM7_LUMO_Energy_ev -1.215

PM7_COSMO_Area_square_ang 637.8

PM7_COSMO_Volue_cubic_ang 830.78

PM7_Electron_Affinity_ev 1.215

PM7_Ionization_Energy_ev 9.275

PM7_Energy_Gap_ev 8.06

PM7_Global_Hardness_ev 4.03

PM7_Global_Softness_ev 0.24813895781637718

PM7_Chemical_Potential_ev -5.245

PM7_Electronigativity_ev 5.245

PM7_Back_Donation_Energy_ev -1.0075

PM7_Electrophilicity_ev 3.4131544665012408

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

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)OC(=O)C=Cc6ccc(cc6)O)O)O)O)O

Canonical_SMILES O=C(O[C@@H]1[C@@H](CO[C@H]2O[C@@H](C)[C@@H]([C@@H]([C@@H]2O)O)O)O[C@H]([C@H]([C@H]1O)O)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(c(c1)O)O)/C=C/c1ccc(cc1)O

InChI 1/C36H36O18/c1-14-26(43)28(45)30(47)35(50-14)49-13-23-33(53-24(42)9-4-15-2-6-17(37)7-3-15)29(46)31(48)36(52-23)54-34-27(44)25-21(41)11-18(38)12-22(25)51-32(34)16-5-8-19(39)20(40)10-16/h2-12,14,23,26,28-31,33,35-41,43,45-48H,13H2,1H3

InChI_3D 1S/C36H36O18/c1-14-26(43)28(45)30(47)35(50-14)49-13-23-33(53-24(42)9-4-15-2-6-17(37)7-3-15)29(46)31(48)36(52-23)54-34-27(44)25-21(41)11-18(38)12-22(25)51-32(34)16-5-8-19(39)20(40)10-16/h2-12,14,23,26,28-31,33,35-41,43,45-48H,13H2,1H3/b9-4+/t14-,23+,26-,28-,29+,30-,31-,33+,35-,36-/m0/s1

AuxInfo 1/0/N:35,2,3,22,1,5,6,4,23,7,9,8,36,31,12,10,14,17,15,16,18,13,32,24,11,27,20,25,26,29,30,19,28,21,34,33,42,45,43,44,46,38,49,37,47,48,50,51,54,40,39,41,53,52/E:(2,3)(6,7)/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;s1d7;;s2d3;d8s11;s5d6;s4;s7d15;s8d9;s9d11;s10;s11;d19s20;s12;w22;s23;;;s25;s26;s25;s26;s27;s28;s30;s29;s31;s32;d20;d24;s13s19;s31s34;s32s33;s14;s15;s16;s17;s18;s25;s26;s27;s29;s30;s21s33;s24s28;s34s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s22;s23;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s35;s35;s36;s36;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;/rC:5.2102,1.0006,0;8.8176,-8.6986,0;7.0827,-8.6838,0;6.0796,1.4948,0;8.809,-9.7038,0;7.0741,-9.689,0;4.3484,2.5066,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;7.9544,-8.1937,0;1.7374,1.0057,0;7.9372,-10.2041,0;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;7.9629,-7.1938,0;7.1012,-6.6864,0;7.1098,-5.6864,0;11.4673,-5.0035,0;5.2766,-3.5934,0;11.8238,-4.0691,0;6.263,-3.4291,0;10.4809,-5.1676,0;4.6366,-2.8249,0;11.1874,-3.2911,0;6.613,-2.4868,0;4.9866,-1.8826,0;9.8444,-4.3896,0;10.616,-1.637,0;8.121,-3.3748,0;2.5998,-1.5032,0;7.98,-5.1938,0;2.6052,1.5109,0;10.1944,-3.4474,0;5.9766,-1.7088,0;7.9287,-11.204,0;6.9528,2.9942,0;5.2216,4.011,0;-.8675,1.5031,0;.8675,-1.4978,0;11.4471,-6.7533,0;3.7561,-4.4598,0;13.3266,-4.9659,0;8.9553,-6.0251,0;3.7734,-2.3201,0;4.9893,-.8827,0;6.248,-5.179,0;8.9827,-3.8822,0;5.2083,.5006,0;9.2524,-8.4517,0;6.6522,-8.4295,0;6.5113,1.2425,0;9.2406,-9.9562,0;6.6382,-9.934,0;3.9156,2.7569,0;.8678,2.0138,0;-.4327,-.2506,0;8.3981,-6.9475,0;6.6661,-6.9327,0;11.9585,-5.0969,0;5.444,-4.0645,0;12.1503,-3.6905,0;6.7547,-3.5197,0;10.6469,-5.6393,0;4.3134,-3.2064,0;11.624,-3.0474,0;6.9384,-2.1072,0;4.4946,-1.7935,0;9.519,-4.7692,0;11.0885,-1.4737,0;10.1434,-1.8003,0;10.4527,-1.1644,0;7.8673,-3.8056,0;8.3747,-2.9439,0;8.3595,-11.4577,0;7.3841,2.7412,0;5.6556,4.2593,0;-1.2998,1.2518,0;1.3004,-1.748,0;11.8772,-7.0083,0;3.7533,-4.9598,0;13.7631,-4.7222,0;8.5252,-5.7701,0;3.339,-2.5676,0;

Duplicates ChEBI189505_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189505_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189505_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189505_s0.sdf

Formula	C₃₆H₃₆O₁₈
MW	756.67
InChIKey	HLWFQXZBFQLASS-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	20
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	18
HB_Donor	10
HB_Acceptor	12
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	-0.91
logP	0.2828
PSA	295.73
MR	182.751
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-653.87799
PM7_Total_Energy_ev	-10221.48573
PM7_Electronic_Energy_ev	-114016.05764
PM7_Dipole_Debye	4.50585
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.275
PM7_LUMO_Energy_ev	-1.215
PM7_COSMO_Area_square_ang	637.8
PM7_COSMO_Volue_cubic_ang	830.78
PM7_Electron_Affinity_ev	1.215
PM7_Ionization_Energy_ev	9.275
PM7_Energy_Gap_ev	8.06
PM7_Global_Hardness_ev	4.03
PM7_Global_Softness_ev	0.24813895781637718
PM7_Chemical_Potential_ev	-5.245
PM7_Electronigativity_ev	5.245
PM7_Back_Donation_Energy_ev	-1.0075
PM7_Electrophilicity_ev	3.4131544665012408
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{S},6~{S})-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-chromen-3-yl]oxy-4,5-dihydroxy-2-[[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3-yl] (~{E})-3-(4-hydroxyphenyl)prop-2-enoate
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)OC(=O)C=Cc6ccc(cc6)O)O)O)O)O
Canonical_SMILES	O=C(O[C@@H]1[C@@H](CO[C@H]2O[C@@H](C)[C@@H]([C@@H]([C@@H]2O)O)O)O[C@H]([C@H]([C@H]1O)O)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(c(c1)O)O)/C=C/c1ccc(cc1)O
InChI	1/C36H36O18/c1-14-26(43)28(45)30(47)35(50-14)49-13-23-33(53-24(42)9-4-15-2-6-17(37)7-3-15)29(46)31(48)36(52-23)54-34-27(44)25-21(41)11-18(38)12-22(25)51-32(34)16-5-8-19(39)20(40)10-16/h2-12,14,23,26,28-31,33,35-41,43,45-48H,13H2,1H3
InChI_3D	1S/C36H36O18/c1-14-26(43)28(45)30(47)35(50-14)49-13-23-33(53-24(42)9-4-15-2-6-17(37)7-3-15)29(46)31(48)36(52-23)54-34-27(44)25-21(41)11-18(38)12-22(25)51-32(34)16-5-8-19(39)20(40)10-16/h2-12,14,23,26,28-31,33,35-41,43,45-48H,13H2,1H3/b9-4+/t14-,23+,26-,28-,29+,30-,31-,33+,35-,36-/m0/s1
AuxInfo	1/0/N:35,2,3,22,1,5,6,4,23,7,9,8,36,31,12,10,14,17,15,16,18,13,32,24,11,27,20,25,26,29,30,19,28,21,34,33,42,45,43,44,46,38,49,37,47,48,50,51,54,40,39,41,53,52/E:(2,3)(6,7)/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;s1d7;;s2d3;d8s11;s5d6;s4;s7d15;s8d9;s9d11;s10;s11;d19s20;s12;w22;s23;;;s25;s26;s25;s26;s27;s28;s30;s29;s31;s32;d20;d24;s13s19;s31s34;s32s33;s14;s15;s16;s17;s18;s25;s26;s27;s29;s30;s21s33;s24s28;s34s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s22;s23;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s35;s35;s36;s36;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;/rC:5.2102,1.0006,0;8.8176,-8.6986,0;7.0827,-8.6838,0;6.0796,1.4948,0;8.809,-9.7038,0;7.0741,-9.689,0;4.3484,2.5066,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;7.9544,-8.1937,0;1.7374,1.0057,0;7.9372,-10.2041,0;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;7.9629,-7.1938,0;7.1012,-6.6864,0;7.1098,-5.6864,0;11.4673,-5.0035,0;5.2766,-3.5934,0;11.8238,-4.0691,0;6.263,-3.4291,0;10.4809,-5.1676,0;4.6366,-2.8249,0;11.1874,-3.2911,0;6.613,-2.4868,0;4.9866,-1.8826,0;9.8444,-4.3896,0;10.616,-1.637,0;8.121,-3.3748,0;2.5998,-1.5032,0;7.98,-5.1938,0;2.6052,1.5109,0;10.1944,-3.4474,0;5.9766,-1.7088,0;7.9287,-11.204,0;6.9528,2.9942,0;5.2216,4.011,0;-.8675,1.5031,0;.8675,-1.4978,0;11.4471,-6.7533,0;3.7561,-4.4598,0;13.3266,-4.9659,0;8.9553,-6.0251,0;3.7734,-2.3201,0;4.9893,-.8827,0;6.248,-5.179,0;8.9827,-3.8822,0;5.2083,.5006,0;9.2524,-8.4517,0;6.6522,-8.4295,0;6.5113,1.2425,0;9.2406,-9.9562,0;6.6382,-9.934,0;3.9156,2.7569,0;.8678,2.0138,0;-.4327,-.2506,0;8.3981,-6.9475,0;6.6661,-6.9327,0;11.9585,-5.0969,0;5.444,-4.0645,0;12.1503,-3.6905,0;6.7547,-3.5197,0;10.6469,-5.6393,0;4.3134,-3.2064,0;11.624,-3.0474,0;6.9384,-2.1072,0;4.4946,-1.7935,0;9.519,-4.7692,0;11.0885,-1.4737,0;10.1434,-1.8003,0;10.4527,-1.1644,0;7.8673,-3.8056,0;8.3747,-2.9439,0;8.3595,-11.4577,0;7.3841,2.7412,0;5.6556,4.2593,0;-1.2998,1.2518,0;1.3004,-1.748,0;11.8772,-7.0083,0;3.7533,-4.9598,0;13.7631,-4.7222,0;8.5252,-5.7701,0;3.339,-2.5676,0;
Duplicates	ChEBI189505_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189505_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189505_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189505_s0.sdf