CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184451_s0 (99166)

Formula C₂₇H₃₀O₁₈

MW 642.52

InChIKey FEWRYXXFMHQZRI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 45

Number_Rings 5

Number_Bonds 79

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 18

HB_Donor 12

HB_Acceptor 13

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 12

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP -4.19

logP -3.3602

PSA 309.89

MR 144.302

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -689.39735

PM7_Total_Energy_ev -9035.08634

PM7_Electronic_Energy_ev -95103.01705

PM7_Dipole_Debye 6.43134

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.199

PM7_LUMO_Energy_ev -1.143

PM7_COSMO_Area_square_ang 493.17

PM7_COSMO_Volue_cubic_ang 676.28

PM7_Electron_Affinity_ev 1.143

PM7_Ionization_Energy_ev 9.199

PM7_Energy_Gap_ev 8.056

PM7_Global_Hardness_ev 4.028

PM7_Global_Softness_ev 0.24826216484607747

PM7_Chemical_Potential_ev -5.171

PM7_Electronigativity_ev 5.171

PM7_Back_Donation_Energy_ev -1.007

PM7_Electrophilicity_ev 3.3191709285004967

OPENEYE_Name 2-[3,4-dihydroxy-5-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]-5,7-dihydroxy-3-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one

SMILES c1c(cc(c(c1O)O)OC2C(C(C(C(O2)CO)O)O)O)c3c(c(=O)c4c(o3)cc(cc4O)O)OC5C(C(C(C(O5)CO)O)O)O

Canonical_SMILES OC[C@@H]1O[C@H](Oc2cc(cc(c2O)O)c2oc3cc(O)cc(c3c(=O)c2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O)O)O)O)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C27H30O18/c28-5-13-17(34)20(37)22(39)26(43-13)42-12-2-7(1-10(32)16(12)33)24-25(19(36)15-9(31)3-8(30)4-11(15)41-24)45-27-23(40)21(38)18(35)14(6-29)44-27/h1-4,13-14,17-18,20-23,26-35,37-40H,5-6H2

InChI_3D 1S/C27H30O18/c28-5-13-17(34)20(37)22(39)26(43-13)42-12-2-7(1-10(32)16(12)33)24-25(19(36)15-9(31)3-8(30)4-11(15)41-24)45-27-23(40)21(38)18(35)14(6-29)44-27/h1-4,13-14,17-18,20-23,26-35,37-40H,5-6H2/t13-,14+,17-,18+,20-,21-,22-,23-,26-,27-/m0/s1

AuxInfo 1/0/N:1,2,4,3,26,27,5,10,11,8,7,9,22,23,6,12,18,19,14,16,17,20,21,13,15,24,25,42,43,33,34,32,35,38,39,28,36,37,40,41,29,44,30,31,45/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;;d3s6;s1;d2;s3d4;s4d6;d8s9;s5;s6;d13s14;;;s16;s17;s16;s17;s18;s19;s20;s21;s22;s23;d14;s7s13;s22s24;s23s25;s8;s10;s11;s12;s16;s17;s18;s19;s20;s21;s26;s27;s9s24;s15s25;s1;s2;s3;s4;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s27;s27;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;/rC:5.208,.9968,0;4.344,2.5014,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0797,1.4974,0;5.2157,3.002,0;0,1.0057,0;.868,-.4978,0;6.088,2.5025,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;3.0145,5.6106,0;5.2766,-3.5934,0;3.6516,6.3815,0;6.263,-3.4291,0;3.3581,4.6715,0;4.6366,-2.8249,0;4.6423,6.2114,0;6.613,-2.4868,0;4.3488,4.5014,0;4.9866,-1.8826,0;6.363,6.5299,0;7.752,-1.1582,0;2.5998,-1.5032,0;2.6052,1.5109,0;4.9959,5.2706,0;5.9766,-1.7088,0;6.9431,.9928,0;-.8675,1.5031,0;.8675,-1.4978,0;6.9552,3.0005,0;1.5021,4.7302,0;3.7561,-4.4598,0;2.1304,7.2466,0;6.248,-5.179,0;3.3616,3.6715,0;3.7734,-2.3201,0;7.3463,6.7119,0;8.4028,-.3989,0;5.2151,4.002,0;4.9893,-.8827,0;5.2061,.4968,0;3.9112,2.7518,0;.8678,2.0138,0;-.4327,-.2506,0;2.691,5.9919,0;5.444,-4.0645,0;3.82,6.8523,0;6.7547,-3.5197,0;2.8659,4.5834,0;4.3134,-3.2064,0;4.639,6.7114,0;7.0439,-2.7405,0;4.179,4.0312,0;4.4946,-1.7935,0;6.2721,7.0216,0;6.454,6.0383,0;8.1316,-1.4836,0;7.3724,-.8328,0;6.9404,.4928,0;-1.2998,1.2518,0;1.3004,-1.748,0;7.3876,2.7495,0;1.0682,4.9787,0;3.7533,-4.9598,0;2.1271,7.7466,0;6.6789,-5.4327,0;2.9295,3.4199,0;3.339,-2.5676,0;7.5134,7.1832,0;8.8943,-.491,0;

Duplicates ChEBI184451_s0;ChEBI192442_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184451_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184451_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184451_s0.sdf

Formula	C₂₇H₃₀O₁₈
MW	642.52
InChIKey	FEWRYXXFMHQZRI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	45
Number_Rings	5
Number_Bonds	79
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	18
HB_Donor	12
HB_Acceptor	13
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	12
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	-4.19
logP	-3.3602
PSA	309.89
MR	144.302
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-689.39735
PM7_Total_Energy_ev	-9035.08634
PM7_Electronic_Energy_ev	-95103.01705
PM7_Dipole_Debye	6.43134
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.199
PM7_LUMO_Energy_ev	-1.143
PM7_COSMO_Area_square_ang	493.17
PM7_COSMO_Volue_cubic_ang	676.28
PM7_Electron_Affinity_ev	1.143
PM7_Ionization_Energy_ev	9.199
PM7_Energy_Gap_ev	8.056
PM7_Global_Hardness_ev	4.028
PM7_Global_Softness_ev	0.24826216484607747
PM7_Chemical_Potential_ev	-5.171
PM7_Electronigativity_ev	5.171
PM7_Back_Donation_Energy_ev	-1.007
PM7_Electrophilicity_ev	3.3191709285004967
OPENEYE_Name	2-[3,4-dihydroxy-5-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]-5,7-dihydroxy-3-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one
SMILES	c1c(cc(c(c1O)O)OC2C(C(C(C(O2)CO)O)O)O)c3c(c(=O)c4c(o3)cc(cc4O)O)OC5C(C(C(C(O5)CO)O)O)O
Canonical_SMILES	OC[C@@H]1O[C@H](Oc2cc(cc(c2O)O)c2oc3cc(O)cc(c3c(=O)c2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O)O)O)O)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C27H30O18/c28-5-13-17(34)20(37)22(39)26(43-13)42-12-2-7(1-10(32)16(12)33)24-25(19(36)15-9(31)3-8(30)4-11(15)41-24)45-27-23(40)21(38)18(35)14(6-29)44-27/h1-4,13-14,17-18,20-23,26-35,37-40H,5-6H2
InChI_3D	1S/C27H30O18/c28-5-13-17(34)20(37)22(39)26(43-13)42-12-2-7(1-10(32)16(12)33)24-25(19(36)15-9(31)3-8(30)4-11(15)41-24)45-27-23(40)21(38)18(35)14(6-29)44-27/h1-4,13-14,17-18,20-23,26-35,37-40H,5-6H2/t13-,14+,17-,18+,20-,21-,22-,23-,26-,27-/m0/s1
AuxInfo	1/0/N:1,2,4,3,26,27,5,10,11,8,7,9,22,23,6,12,18,19,14,16,17,20,21,13,15,24,25,42,43,33,34,32,35,38,39,28,36,37,40,41,29,44,30,31,45/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;;d3s6;s1;d2;s3d4;s4d6;d8s9;s5;s6;d13s14;;;s16;s17;s16;s17;s18;s19;s20;s21;s22;s23;d14;s7s13;s22s24;s23s25;s8;s10;s11;s12;s16;s17;s18;s19;s20;s21;s26;s27;s9s24;s15s25;s1;s2;s3;s4;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s27;s27;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;/rC:5.208,.9968,0;4.344,2.5014,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0797,1.4974,0;5.2157,3.002,0;0,1.0057,0;.868,-.4978,0;6.088,2.5025,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;3.0145,5.6106,0;5.2766,-3.5934,0;3.6516,6.3815,0;6.263,-3.4291,0;3.3581,4.6715,0;4.6366,-2.8249,0;4.6423,6.2114,0;6.613,-2.4868,0;4.3488,4.5014,0;4.9866,-1.8826,0;6.363,6.5299,0;7.752,-1.1582,0;2.5998,-1.5032,0;2.6052,1.5109,0;4.9959,5.2706,0;5.9766,-1.7088,0;6.9431,.9928,0;-.8675,1.5031,0;.8675,-1.4978,0;6.9552,3.0005,0;1.5021,4.7302,0;3.7561,-4.4598,0;2.1304,7.2466,0;6.248,-5.179,0;3.3616,3.6715,0;3.7734,-2.3201,0;7.3463,6.7119,0;8.4028,-.3989,0;5.2151,4.002,0;4.9893,-.8827,0;5.2061,.4968,0;3.9112,2.7518,0;.8678,2.0138,0;-.4327,-.2506,0;2.691,5.9919,0;5.444,-4.0645,0;3.82,6.8523,0;6.7547,-3.5197,0;2.8659,4.5834,0;4.3134,-3.2064,0;4.639,6.7114,0;7.0439,-2.7405,0;4.179,4.0312,0;4.4946,-1.7935,0;6.2721,7.0216,0;6.454,6.0383,0;8.1316,-1.4836,0;7.3724,-.8328,0;6.9404,.4928,0;-1.2998,1.2518,0;1.3004,-1.748,0;7.3876,2.7495,0;1.0682,4.9787,0;3.7533,-4.9598,0;2.1271,7.7466,0;6.6789,-5.4327,0;2.9295,3.4199,0;3.339,-2.5676,0;7.5134,7.1832,0;8.8943,-.491,0;
Duplicates	ChEBI184451_s0;ChEBI192442_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184451_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184451_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184451_s0.sdf