CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192872_s0 (106377)

Formula C₂₇H₃₀O₁₈

MW 642.52

InChIKey RITGTALMSVHEIN-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 -3.96

logP -3.3602

PSA 309.89

MR 144.302

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -685.7135

PM7_Total_Energy_ev -9035.05728

PM7_Electronic_Energy_ev -91227.99179

PM7_Dipole_Debye 2.46904

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.179

PM7_LUMO_Energy_ev -1.218

PM7_COSMO_Area_square_ang 522.54

PM7_COSMO_Volue_cubic_ang 668.89

PM7_Electron_Affinity_ev 1.218

PM7_Ionization_Energy_ev 9.179

PM7_Energy_Gap_ev 7.961

PM7_Global_Hardness_ev 3.9805

PM7_Global_Softness_ev 0.25122472051249845

PM7_Chemical_Potential_ev -5.1985

PM7_Electronigativity_ev 5.1985

PM7_Back_Donation_Energy_ev -0.995125

PM7_Electrophilicity_ev 3.3945989511367918

OPENEYE_Name 2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-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 c1cc(c(cc1c2c(c(=O)c3c(o2)cc(c(c3O)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O

Canonical_SMILES OC[C@@H]1O[C@@H](Oc2cc3oc(c4ccc(c(c4)O)O)c(c(=O)c3c(c2O)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@H]([C@H]1O)O)O

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

InChI_3D 1S/C27H30O18/c28-5-12-16(33)20(37)22(39)26(43-12)42-11-4-10-14(18(35)15(11)32)19(36)25(24(41-10)7-1-2-8(30)9(31)3-7)45-27-23(40)21(38)17(34)13(6-29)44-27/h1-4,12-13,16-17,20-23,26-35,37-40H,5-6H2/t12-,13+,16-,17+,20-,21-,22-,23-,26+,27-/m0/s1

AuxInfo 1/0/N:1,2,3,4,26,27,5,8,9,7,10,22,23,6,12,18,19,11,14,16,17,20,21,13,15,24,25,42,43,32,33,35,38,39,34,28,36,37,40,41,29,44,30,31,45/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;d4s6;s2;s3d8;s4;d6;d10s11;s5;s6;d13s14;;;s16;s17;s16;s17;s18;s19;s20;s21;s22;s23;d14;s7s13;s22s24;s23s25;s8;s9;s11;s12;s16;s17;s18;s19;s20;s21;s26;s27;s10s24;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:5.2102,1.0006,0;6.0796,1.4948,0;4.3484,2.5066,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;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;-1.1701,4.2122,0;5.2766,-3.5934,0;-2.1556,4.0423,0;6.263,-3.4291,0;-.5258,3.4474,0;4.6366,-2.8249,0;-2.5003,3.098,0;6.613,-2.4868,0;-.8705,2.5031,0;4.9866,-1.8826,0;-3.6317,1.763,0;7.752,-1.1582,0;2.5998,-1.5032,0;2.6052,1.5109,0;-1.8595,2.3236,0;5.9766,-1.7088,0;6.9528,2.9942,0;5.2216,4.011,0;.8675,-1.4978,0;-.8653,-.5013,0;.3454,5.0872,0;3.7561,-4.4598,0;-2.1506,5.7923,0;6.248,-5.179,0;.3402,2.9474,0;3.7734,-2.3201,0;-4.2782,1,0;8.4028,-.3989,0;-.8675,1.5031,0;4.9893,-.8827,0;5.2083,.5006,0;6.5113,1.2425,0;3.9156,2.7569,0;.8678,2.0138,0;-1.3403,4.6823,0;5.444,-4.0645,0;-2.6479,4.1301,0;6.7547,-3.5197,0;-.2048,3.8307,0;4.3134,-3.2064,0;-2.9326,3.3493,0;7.0439,-2.7405,0;-.378,2.4168,0;4.4946,-1.7935,0;-4.0132,2.0862,0;-3.2503,1.4397,0;8.1316,-1.4836,0;7.3724,-.8328,0;7.3841,2.7412,0;5.6556,4.2593,0;1.3004,-1.748,0;-.8646,-1.0013,0;.3454,5.5872,0;3.7533,-4.9598,0;-2.5829,6.0435,0;6.6789,-5.4327,0;.7732,3.1974,0;3.339,-2.5676,0;-4.7702,1.0893,0;8.8943,-.491,0;

Duplicates ChEBI192872_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192872_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192872_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192872_s0.sdf

Formula	C₂₇H₃₀O₁₈
MW	642.52
InChIKey	RITGTALMSVHEIN-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	-3.96
logP	-3.3602
PSA	309.89
MR	144.302
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-685.7135
PM7_Total_Energy_ev	-9035.05728
PM7_Electronic_Energy_ev	-91227.99179
PM7_Dipole_Debye	2.46904
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.179
PM7_LUMO_Energy_ev	-1.218
PM7_COSMO_Area_square_ang	522.54
PM7_COSMO_Volue_cubic_ang	668.89
PM7_Electron_Affinity_ev	1.218
PM7_Ionization_Energy_ev	9.179
PM7_Energy_Gap_ev	7.961
PM7_Global_Hardness_ev	3.9805
PM7_Global_Softness_ev	0.25122472051249845
PM7_Chemical_Potential_ev	-5.1985
PM7_Electronigativity_ev	5.1985
PM7_Back_Donation_Energy_ev	-0.995125
PM7_Electrophilicity_ev	3.3945989511367918
OPENEYE_Name	2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-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	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(c(c3O)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O
Canonical_SMILES	OC[C@@H]1O[C@@H](Oc2cc3oc(c4ccc(c(c4)O)O)c(c(=O)c3c(c2O)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C27H30O18/c28-5-12-16(33)20(37)22(39)26(43-12)42-11-4-10-14(18(35)15(11)32)19(36)25(24(41-10)7-1-2-8(30)9(31)3-7)45-27-23(40)21(38)17(34)13(6-29)44-27/h1-4,12-13,16-17,20-23,26-35,37-40H,5-6H2
InChI_3D	1S/C27H30O18/c28-5-12-16(33)20(37)22(39)26(43-12)42-11-4-10-14(18(35)15(11)32)19(36)25(24(41-10)7-1-2-8(30)9(31)3-7)45-27-23(40)21(38)17(34)13(6-29)44-27/h1-4,12-13,16-17,20-23,26-35,37-40H,5-6H2/t12-,13+,16-,17+,20-,21-,22-,23-,26+,27-/m0/s1
AuxInfo	1/0/N:1,2,3,4,26,27,5,8,9,7,10,22,23,6,12,18,19,11,14,16,17,20,21,13,15,24,25,42,43,32,33,35,38,39,34,28,36,37,40,41,29,44,30,31,45/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;d4s6;s2;s3d8;s4;d6;d10s11;s5;s6;d13s14;;;s16;s17;s16;s17;s18;s19;s20;s21;s22;s23;d14;s7s13;s22s24;s23s25;s8;s9;s11;s12;s16;s17;s18;s19;s20;s21;s26;s27;s10s24;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:5.2102,1.0006,0;6.0796,1.4948,0;4.3484,2.5066,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;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;-1.1701,4.2122,0;5.2766,-3.5934,0;-2.1556,4.0423,0;6.263,-3.4291,0;-.5258,3.4474,0;4.6366,-2.8249,0;-2.5003,3.098,0;6.613,-2.4868,0;-.8705,2.5031,0;4.9866,-1.8826,0;-3.6317,1.763,0;7.752,-1.1582,0;2.5998,-1.5032,0;2.6052,1.5109,0;-1.8595,2.3236,0;5.9766,-1.7088,0;6.9528,2.9942,0;5.2216,4.011,0;.8675,-1.4978,0;-.8653,-.5013,0;.3454,5.0872,0;3.7561,-4.4598,0;-2.1506,5.7923,0;6.248,-5.179,0;.3402,2.9474,0;3.7734,-2.3201,0;-4.2782,1,0;8.4028,-.3989,0;-.8675,1.5031,0;4.9893,-.8827,0;5.2083,.5006,0;6.5113,1.2425,0;3.9156,2.7569,0;.8678,2.0138,0;-1.3403,4.6823,0;5.444,-4.0645,0;-2.6479,4.1301,0;6.7547,-3.5197,0;-.2048,3.8307,0;4.3134,-3.2064,0;-2.9326,3.3493,0;7.0439,-2.7405,0;-.378,2.4168,0;4.4946,-1.7935,0;-4.0132,2.0862,0;-3.2503,1.4397,0;8.1316,-1.4836,0;7.3724,-.8328,0;7.3841,2.7412,0;5.6556,4.2593,0;1.3004,-1.748,0;-.8646,-1.0013,0;.3454,5.5872,0;3.7533,-4.9598,0;-2.5829,6.0435,0;6.6789,-5.4327,0;.7732,3.1974,0;3.339,-2.5676,0;-4.7702,1.0893,0;8.8943,-.491,0;
Duplicates	ChEBI192872_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192872_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192872_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192872_s0.sdf