CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177937_s0 (94150)

Formula C₂₇H₃₀O₁₇

MW 626.52

InChIKey RAMYMBNTEMMDSX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 17

HB_Donor 11

HB_Acceptor 12

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP -3.52

logP -2.7147

PSA 289.66

MR 142.541

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -638.85829

PM7_Total_Energy_ev -8739.73322

PM7_Electronic_Energy_ev -86756.59041

PM7_Dipole_Debye 2.43436

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.184

PM7_LUMO_Energy_ev -1.254

PM7_COSMO_Area_square_ang 525.84

PM7_COSMO_Volue_cubic_ang 656.4

PM7_Electron_Affinity_ev 1.254

PM7_Ionization_Energy_ev 9.184

PM7_Energy_Gap_ev 7.93

PM7_Global_Hardness_ev 3.965

PM7_Global_Softness_ev 0.25220680958385877

PM7_Chemical_Potential_ev -5.219

PM7_Electronigativity_ev 5.219

PM7_Back_Donation_Energy_ev -0.99125

PM7_Electrophilicity_ev 3.434799621689786

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

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)CO)O)OC5C(C(C(C(O5)CO)O)O)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@H]1O)O[C@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O)O

InChI 1/C27H30O17/c28-6-14-17(34)20(37)21(38)26(41-14)43-24-18(35)15(7-29)42-27(22(24)39)44-25-19(36)16-12(33)4-9(30)5-13(16)40-23(25)8-1-2-10(31)11(32)3-8/h1-5,14-15,17-18,20-22,24,26-35,37-39H,6-7H2

InChI_3D 1S/C27H30O17/c28-6-14-17(34)20(37)21(38)26(41-14)43-24-18(35)15(7-29)42-27(22(24)39)44-25-19(36)16-12(33)4-9(30)5-13(16)40-23(25)8-1-2-10(31)11(32)3-8/h1-5,14-15,17-18,20-22,24,26-35,37-39H,6-7H2/t14-,15+,17-,18-,20-,21-,22+,24-,26+,27-/m0/s1

AuxInfo 1/0/N:1,2,3,5,4,26,27,6,11,9,10,12,8,22,23,7,18,19,14,16,20,21,13,17,15,25,24,41,42,34,32,33,35,37,38,28,36,39,40,29,31,30,44,43/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;;s16;s17;s16;s17;s18;s19;s21;s20;s22;s23;d14;s8s13;s23s24;s22s25;s9;s10;s11;s12;s16;s18;s19;s20;s21;s26;s27;s15s24;s17s25;s1;s2;s3;s4;s5;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;/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;1.5474,-6.0574,0;5.2766,-3.5934,0;2.1806,-6.8314,0;6.263,-3.4291,0;1.8957,-5.12,0;4.6366,-2.8249,0;3.1722,-6.6664,0;6.613,-2.4868,0;4.9866,-1.8826,0;2.8873,-4.9549,0;4.8913,-6.9935,0;7.752,-1.1582,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.9766,-1.7088,0;3.5305,-5.7273,0;6.9528,2.9942,0;5.2216,4.011,0;-.8675,1.5031,0;.8675,-1.4978,0;.0395,-5.1694,0;.6551,-7.6889,0;6.248,-5.179,0;1.9108,-3.3701,0;3.7734,-2.3201,0;5.8737,-7.1804,0;8.4028,-.3989,0;4.9893,-.8827,0;3.7561,-4.4598,0;5.2083,.5006,0;6.5113,1.2425,0;3.9156,2.7569,0;.8678,2.0138,0;-.4327,-.2506,0;1.222,-6.437,0;5.444,-4.0645,0;2.3467,-7.3031,0;6.7547,-3.5197,0;1.404,-5.0294,0;4.3134,-3.2064,0;3.1664,-7.1663,0;7.0439,-2.7405,0;4.4946,-1.7935,0;2.7198,-4.4838,0;4.7979,-7.4847,0;4.9848,-6.5023,0;8.1316,-1.4836,0;7.3724,-.8328,0;6.9561,3.4941,0;4.7895,4.2626,0;-1.2998,1.2518,0;1.3004,-1.748,0;-.3957,-5.4157,0;.6493,-8.1889,0;6.6789,-5.4327,0;1.4799,-3.1163,0;3.339,-2.5676,0;6.0383,-7.6526,0;8.8943,-.491,0;

Duplicates ChEBI177937_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177937_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177937_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177937_s0.sdf

Formula	C₂₇H₃₀O₁₇
MW	626.52
InChIKey	RAMYMBNTEMMDSX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	17
HB_Donor	11
HB_Acceptor	12
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	-3.52
logP	-2.7147
PSA	289.66
MR	142.541
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-638.85829
PM7_Total_Energy_ev	-8739.73322
PM7_Electronic_Energy_ev	-86756.59041
PM7_Dipole_Debye	2.43436
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.184
PM7_LUMO_Energy_ev	-1.254
PM7_COSMO_Area_square_ang	525.84
PM7_COSMO_Volue_cubic_ang	656.4
PM7_Electron_Affinity_ev	1.254
PM7_Ionization_Energy_ev	9.184
PM7_Energy_Gap_ev	7.93
PM7_Global_Hardness_ev	3.965
PM7_Global_Softness_ev	0.25220680958385877
PM7_Chemical_Potential_ev	-5.219
PM7_Electronigativity_ev	5.219
PM7_Back_Donation_Energy_ev	-0.99125
PM7_Electrophilicity_ev	3.434799621689786
OPENEYE_Name	3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromen-4-one
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)CO)O)OC5C(C(C(C(O5)CO)O)O)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@H]1O)O[C@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O)O
InChI	1/C27H30O17/c28-6-14-17(34)20(37)21(38)26(41-14)43-24-18(35)15(7-29)42-27(22(24)39)44-25-19(36)16-12(33)4-9(30)5-13(16)40-23(25)8-1-2-10(31)11(32)3-8/h1-5,14-15,17-18,20-22,24,26-35,37-39H,6-7H2
InChI_3D	1S/C27H30O17/c28-6-14-17(34)20(37)21(38)26(41-14)43-24-18(35)15(7-29)42-27(22(24)39)44-25-19(36)16-12(33)4-9(30)5-13(16)40-23(25)8-1-2-10(31)11(32)3-8/h1-5,14-15,17-18,20-22,24,26-35,37-39H,6-7H2/t14-,15+,17-,18-,20-,21-,22+,24-,26+,27-/m0/s1
AuxInfo	1/0/N:1,2,3,5,4,26,27,6,11,9,10,12,8,22,23,7,18,19,14,16,20,21,13,17,15,25,24,41,42,34,32,33,35,37,38,28,36,39,40,29,31,30,44,43/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;;s16;s17;s16;s17;s18;s19;s21;s20;s22;s23;d14;s8s13;s23s24;s22s25;s9;s10;s11;s12;s16;s18;s19;s20;s21;s26;s27;s15s24;s17s25;s1;s2;s3;s4;s5;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;/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;1.5474,-6.0574,0;5.2766,-3.5934,0;2.1806,-6.8314,0;6.263,-3.4291,0;1.8957,-5.12,0;4.6366,-2.8249,0;3.1722,-6.6664,0;6.613,-2.4868,0;4.9866,-1.8826,0;2.8873,-4.9549,0;4.8913,-6.9935,0;7.752,-1.1582,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.9766,-1.7088,0;3.5305,-5.7273,0;6.9528,2.9942,0;5.2216,4.011,0;-.8675,1.5031,0;.8675,-1.4978,0;.0395,-5.1694,0;.6551,-7.6889,0;6.248,-5.179,0;1.9108,-3.3701,0;3.7734,-2.3201,0;5.8737,-7.1804,0;8.4028,-.3989,0;4.9893,-.8827,0;3.7561,-4.4598,0;5.2083,.5006,0;6.5113,1.2425,0;3.9156,2.7569,0;.8678,2.0138,0;-.4327,-.2506,0;1.222,-6.437,0;5.444,-4.0645,0;2.3467,-7.3031,0;6.7547,-3.5197,0;1.404,-5.0294,0;4.3134,-3.2064,0;3.1664,-7.1663,0;7.0439,-2.7405,0;4.4946,-1.7935,0;2.7198,-4.4838,0;4.7979,-7.4847,0;4.9848,-6.5023,0;8.1316,-1.4836,0;7.3724,-.8328,0;6.9561,3.4941,0;4.7895,4.2626,0;-1.2998,1.2518,0;1.3004,-1.748,0;-.3957,-5.4157,0;.6493,-8.1889,0;6.6789,-5.4327,0;1.4799,-3.1163,0;3.339,-2.5676,0;6.0383,-7.6526,0;8.8943,-.491,0;
Duplicates	ChEBI177937_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177937_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177937_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177937_s0.sdf