CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184590_s0 (99290)

Formula C₂₇H₃₀O₁₇

MW 626.52

InChIKey IGWWQFFTCVTNTO-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 17

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 17

HB_Donor 11

HB_Acceptor 12

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP -3.35

logP -2.3326

PSA 289.66

MR 143.141

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -661.31258

PM7_Total_Energy_ev -8740.38547

PM7_Electronic_Energy_ev -91877.97964

PM7_Dipole_Debye 4.93228

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.343

PM7_LUMO_Energy_ev -1.408

PM7_COSMO_Area_square_ang 486.46

PM7_COSMO_Volue_cubic_ang 667.75

PM7_Electron_Affinity_ev 1.408

PM7_Ionization_Energy_ev 9.343

PM7_Energy_Gap_ev 7.935

PM7_Global_Hardness_ev 3.9675

PM7_Global_Softness_ev 0.2520478890989288

PM7_Chemical_Potential_ev -5.3755

PM7_Electronigativity_ev 5.3755

PM7_Back_Donation_Energy_ev -0.991875

PM7_Electrophilicity_ev 3.6415879332073096

OPENEYE_Name 2-[3,4-dihydroxy-5-[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-phenyl]-5,7-dihydroxy-3-[(2~{S},3~{S},4~{S},5~{R},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)C)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](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2cc(O)c(c(c2)O[C@@H]2O[C@@H](C)[C@@H]([C@@H]([C@@H]2O)O)O)O)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C27H30O17/c1-7-16(32)20(36)22(38)26(40-7)42-13-3-8(2-11(31)17(13)33)24-25(19(35)15-10(30)4-9(29)5-12(15)41-24)44-27-23(39)21(37)18(34)14(6-28)43-27/h2-5,7,14,16,18,20-23,26-34,36-39H,6H2,1H3

InChI_3D 1S/C27H30O17/c1-7-16(32)20(36)22(38)26(40-7)42-13-3-8(2-11(31)17(13)33)24-25(19(35)15-10(30)4-9(29)5-12(15)41-24)44-27-23(39)21(37)18(34)14(6-28)43-27/h2-5,7,14,16,18,20-23,26-34,36-39H,6H2,1H3/t7-,14+,16-,18-,20-,21-,22-,23-,26-,27-/m0/s1

AuxInfo 1/0/N:26,1,2,4,3,27,22,5,10,11,8,7,9,23,6,18,12,19,14,16,17,20,21,13,15,24,25,42,33,34,32,38,35,39,28,36,37,40,41,30,29,43,31,44/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;s9s24;s15s25;s1;s2;s3;s4;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;/rC:4.344,2.5014,0;5.208,.9968,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;5.2157,3.002,0;6.0797,1.4974,0;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;9.443,2.0796,0;5.2766,-3.5934,0;9.7865,1.1404,0;6.263,-3.4291,0;8.4589,2.2574,0;4.6366,-2.8249,0;9.1393,.3712,0;6.613,-2.4868,0;7.8117,1.4882,0;4.9866,-1.8826,0;8.7997,-.5694,0;8.121,-3.3748,0;2.5998,-1.5032,0;2.6052,1.5109,0;8.1487,.5412,0;5.9766,-1.7088,0;5.2151,4.002,0;-.8675,1.5031,0;.8675,-1.4978,0;6.9552,3.0005,0;9.4471,3.8296,0;3.7561,-4.4598,0;11.3015,2.0163,0;6.248,-5.179,0;8.804,3.196,0;3.7734,-2.3201,0;8.9827,-3.8822,0;6.9431,.9928,0;4.9893,-.8827,0;3.9112,2.7518,0;5.2061,.4968,0;.8678,2.0138,0;-.4327,-.2506,0;9.9354,2.1662,0;5.444,-4.0645,0;10.1077,.7572,0;6.7547,-3.5197,0;8.0265,2.5084,0;4.3134,-3.2064,0;9.5725,.1215,0;6.9384,-2.1072,0;7.4916,1.8723,0;4.4946,-1.7935,0;9.27,-.7392,0;8.6299,-1.0396,0;8.3294,-.3996,0;7.8673,-3.8056,0;8.3747,-2.9439,0;4.7819,4.2517,0;-1.2998,1.2518,0;1.3004,-1.748,0;6.9563,3.5005,0;9.8806,4.0785,0;3.7533,-4.9598,0;11.7347,1.7665,0;6.6789,-5.4327,0;8.4839,3.58,0;3.339,-2.5676,0;8.9784,-4.3822,0;

Duplicates ChEBI184590_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184590_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184590_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184590_s0.sdf

Formula	C₂₇H₃₀O₁₇
MW	626.52
InChIKey	IGWWQFFTCVTNTO-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	17
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	17
HB_Donor	11
HB_Acceptor	12
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	-3.35
logP	-2.3326
PSA	289.66
MR	143.141
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-661.31258
PM7_Total_Energy_ev	-8740.38547
PM7_Electronic_Energy_ev	-91877.97964
PM7_Dipole_Debye	4.93228
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.343
PM7_LUMO_Energy_ev	-1.408
PM7_COSMO_Area_square_ang	486.46
PM7_COSMO_Volue_cubic_ang	667.75
PM7_Electron_Affinity_ev	1.408
PM7_Ionization_Energy_ev	9.343
PM7_Energy_Gap_ev	7.935
PM7_Global_Hardness_ev	3.9675
PM7_Global_Softness_ev	0.2520478890989288
PM7_Chemical_Potential_ev	-5.3755
PM7_Electronigativity_ev	5.3755
PM7_Back_Donation_Energy_ev	-0.991875
PM7_Electrophilicity_ev	3.6415879332073096
OPENEYE_Name	2-[3,4-dihydroxy-5-[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-phenyl]-5,7-dihydroxy-3-[(2~{S},3~{S},4~{S},5~{R},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)C)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](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2cc(O)c(c(c2)O[C@@H]2O[C@@H](C)[C@@H]([C@@H]([C@@H]2O)O)O)O)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C27H30O17/c1-7-16(32)20(36)22(38)26(40-7)42-13-3-8(2-11(31)17(13)33)24-25(19(35)15-10(30)4-9(29)5-12(15)41-24)44-27-23(39)21(37)18(34)14(6-28)43-27/h2-5,7,14,16,18,20-23,26-34,36-39H,6H2,1H3
InChI_3D	1S/C27H30O17/c1-7-16(32)20(36)22(38)26(40-7)42-13-3-8(2-11(31)17(13)33)24-25(19(35)15-10(30)4-9(29)5-12(15)41-24)44-27-23(39)21(37)18(34)14(6-28)43-27/h2-5,7,14,16,18,20-23,26-34,36-39H,6H2,1H3/t7-,14+,16-,18-,20-,21-,22-,23-,26-,27-/m0/s1
AuxInfo	1/0/N:26,1,2,4,3,27,22,5,10,11,8,7,9,23,6,18,12,19,14,16,17,20,21,13,15,24,25,42,33,34,32,38,35,39,28,36,37,40,41,30,29,43,31,44/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;s9s24;s15s25;s1;s2;s3;s4;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;/rC:4.344,2.5014,0;5.208,.9968,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;5.2157,3.002,0;6.0797,1.4974,0;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;9.443,2.0796,0;5.2766,-3.5934,0;9.7865,1.1404,0;6.263,-3.4291,0;8.4589,2.2574,0;4.6366,-2.8249,0;9.1393,.3712,0;6.613,-2.4868,0;7.8117,1.4882,0;4.9866,-1.8826,0;8.7997,-.5694,0;8.121,-3.3748,0;2.5998,-1.5032,0;2.6052,1.5109,0;8.1487,.5412,0;5.9766,-1.7088,0;5.2151,4.002,0;-.8675,1.5031,0;.8675,-1.4978,0;6.9552,3.0005,0;9.4471,3.8296,0;3.7561,-4.4598,0;11.3015,2.0163,0;6.248,-5.179,0;8.804,3.196,0;3.7734,-2.3201,0;8.9827,-3.8822,0;6.9431,.9928,0;4.9893,-.8827,0;3.9112,2.7518,0;5.2061,.4968,0;.8678,2.0138,0;-.4327,-.2506,0;9.9354,2.1662,0;5.444,-4.0645,0;10.1077,.7572,0;6.7547,-3.5197,0;8.0265,2.5084,0;4.3134,-3.2064,0;9.5725,.1215,0;6.9384,-2.1072,0;7.4916,1.8723,0;4.4946,-1.7935,0;9.27,-.7392,0;8.6299,-1.0396,0;8.3294,-.3996,0;7.8673,-3.8056,0;8.3747,-2.9439,0;4.7819,4.2517,0;-1.2998,1.2518,0;1.3004,-1.748,0;6.9563,3.5005,0;9.8806,4.0785,0;3.7533,-4.9598,0;11.7347,1.7665,0;6.6789,-5.4327,0;8.4839,3.58,0;3.339,-2.5676,0;8.9784,-4.3822,0;
Duplicates	ChEBI184590_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184590_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184590_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184590_s0.sdf