CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192004_s0 (105704)

Formula C₂₈H₃₂O₁₈

MW 656.55

InChIKey WRDDFOFFQDOVRV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 46

Number_Rings 5

Number_Bonds 82

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 18

HB_Donor 11

HB_Acceptor 12

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP -3.56

logP -2.7061

PSA 298.89

MR 149.033

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -675.71579

PM7_Total_Energy_ev -9184.4953

PM7_Electronic_Energy_ev -96310.77492

PM7_Dipole_Debye 8.59966

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.402

PM7_LUMO_Energy_ev -1.289

PM7_COSMO_Area_square_ang 533.14

PM7_COSMO_Volue_cubic_ang 711.08

PM7_Electron_Affinity_ev 1.289

PM7_Ionization_Energy_ev 9.402

PM7_Energy_Gap_ev 8.113

PM7_Global_Hardness_ev 4.0565

PM7_Global_Softness_ev 0.24651793417971157

PM7_Chemical_Potential_ev -5.3455

PM7_Electronigativity_ev 5.3455

PM7_Back_Donation_Energy_ev -1.014125

PM7_Electrophilicity_ev 3.522047362258104

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

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)cc(c(c3O)OC)O)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)O)O

Canonical_SMILES OC[C@@H]1O[C@@H](OC[C@H]2O[C@H](Oc3c(oc4c(c3=O)c(O)c(c(c4)O)OC)c3ccc(c(c3)O)O)[C@H]([C@H]([C@@H]2O)O)O)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C28H32O18/c1-41-25-11(32)5-12-15(18(25)35)19(36)26(24(43-12)8-2-3-9(30)10(31)4-8)46-28-23(40)21(38)17(34)14(45-28)7-42-27-22(39)20(37)16(33)13(6-29)44-27/h2-5,13-14,16-17,20-23,27-35,37-40H,6-7H2,1H3

InChI_3D 1S/C28H32O18/c1-41-25-11(32)5-12-15(18(25)35)19(36)26(24(43-12)8-2-3-9(30)10(31)4-8)46-28-23(40)21(38)17(34)14(45-28)7-42-27-22(39)20(37)16(33)13(6-29)44-27/h2-5,13-14,16-17,20-23,27-35,37-40H,6-7H2,1H3/t13-,14+,16+,17+,20-,21-,22-,23-,27+,28+/m0/s1

AuxInfo 1/0/N:26,1,2,3,4,27,28,5,8,9,10,7,22,23,6,19,18,11,14,17,16,21,20,13,12,15,25,24,43,33,34,35,40,39,36,29,38,37,42,41,44,46,30,32,31,45/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;d4s6;s2;s3d8;s4;d6;d10s11;s5;s6;d13s14;;;s16;s17;s16;s17;s19;s18;s20;s21;;s22;s23;d14;s7s13;s23s24;s22s25;s8;s9;s10;s11;s16;s17;s18;s19;s20;s21;s27;s12s26;s15s24;s25s28;s1;s2;s3;s4;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s28;s28;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;5.2766,-3.5934,0;11.4673,-5.0035,0;6.263,-3.4291,0;11.8238,-4.0691,0;4.6366,-2.8249,0;10.4809,-5.1676,0;11.1874,-3.2911,0;6.613,-2.4868,0;4.9866,-1.8826,0;9.8444,-4.3896,0;-.8639,-1.5013,0;10.616,-1.637,0;8.121,-3.3748,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.9766,-1.7088,0;10.1944,-3.4474,0;6.9528,2.9942,0;5.2216,4.011,0;-.8675,1.5031,0;.8675,-1.4978,0;3.7561,-4.4598,0;11.4471,-6.7533,0;6.248,-5.179,0;13.3266,-4.9659,0;3.7734,-2.3201,0;8.9553,-6.0251,0;10.2894,-.6918,0;-.8653,-.5013,0;4.9893,-.8827,0;8.9827,-3.8822,0;5.2083,.5006,0;6.5113,1.2425,0;3.9156,2.7569,0;.8678,2.0138,0;5.444,-4.0645,0;11.9585,-5.0969,0;6.7547,-3.5197,0;12.1503,-3.6905,0;4.3134,-3.2064,0;10.6469,-5.6393,0;11.624,-3.0474,0;6.9384,-2.1072,0;4.4946,-1.7935,0;9.519,-4.7692,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;11.0885,-1.4737,0;10.1434,-1.8003,0;7.8673,-3.8056,0;8.3747,-2.9439,0;7.3841,2.7412,0;5.6556,4.2593,0;-1.2998,1.2518,0;1.3004,-1.748,0;3.7533,-4.9598,0;11.8772,-7.0083,0;6.6789,-5.4327,0;13.7631,-4.7222,0;3.339,-2.5676,0;8.9496,-6.5251,0;10.6171,-.3141,0;

Duplicates ChEBI192004_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192004_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192004_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192004_s0.sdf

Formula	C₂₈H₃₂O₁₈
MW	656.55
InChIKey	WRDDFOFFQDOVRV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	46
Number_Rings	5
Number_Bonds	82
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	18
HB_Donor	11
HB_Acceptor	12
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	-3.56
logP	-2.7061
PSA	298.89
MR	149.033
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-675.71579
PM7_Total_Energy_ev	-9184.4953
PM7_Electronic_Energy_ev	-96310.77492
PM7_Dipole_Debye	8.59966
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.402
PM7_LUMO_Energy_ev	-1.289
PM7_COSMO_Area_square_ang	533.14
PM7_COSMO_Volue_cubic_ang	711.08
PM7_Electron_Affinity_ev	1.289
PM7_Ionization_Energy_ev	9.402
PM7_Energy_Gap_ev	8.113
PM7_Global_Hardness_ev	4.0565
PM7_Global_Softness_ev	0.24651793417971157
PM7_Chemical_Potential_ev	-5.3455
PM7_Electronigativity_ev	5.3455
PM7_Back_Donation_Energy_ev	-1.014125
PM7_Electrophilicity_ev	3.522047362258104
OPENEYE_Name	2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-3-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(2~{R},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromen-4-one
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(c(c3O)OC)O)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)O)O
Canonical_SMILES	OC[C@@H]1O[C@@H](OC[C@H]2O[C@H](Oc3c(oc4c(c3=O)c(O)c(c(c4)O)OC)c3ccc(c(c3)O)O)[C@H]([C@H]([C@@H]2O)O)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C28H32O18/c1-41-25-11(32)5-12-15(18(25)35)19(36)26(24(43-12)8-2-3-9(30)10(31)4-8)46-28-23(40)21(38)17(34)14(45-28)7-42-27-22(39)20(37)16(33)13(6-29)44-27/h2-5,13-14,16-17,20-23,27-35,37-40H,6-7H2,1H3
InChI_3D	1S/C28H32O18/c1-41-25-11(32)5-12-15(18(25)35)19(36)26(24(43-12)8-2-3-9(30)10(31)4-8)46-28-23(40)21(38)17(34)14(45-28)7-42-27-22(39)20(37)16(33)13(6-29)44-27/h2-5,13-14,16-17,20-23,27-35,37-40H,6-7H2,1H3/t13-,14+,16+,17+,20-,21-,22-,23-,27+,28+/m0/s1
AuxInfo	1/0/N:26,1,2,3,4,27,28,5,8,9,10,7,22,23,6,19,18,11,14,17,16,21,20,13,12,15,25,24,43,33,34,35,40,39,36,29,38,37,42,41,44,46,30,32,31,45/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;d4s6;s2;s3d8;s4;d6;d10s11;s5;s6;d13s14;;;s16;s17;s16;s17;s19;s18;s20;s21;;s22;s23;d14;s7s13;s23s24;s22s25;s8;s9;s10;s11;s16;s17;s18;s19;s20;s21;s27;s12s26;s15s24;s25s28;s1;s2;s3;s4;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s28;s28;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;5.2766,-3.5934,0;11.4673,-5.0035,0;6.263,-3.4291,0;11.8238,-4.0691,0;4.6366,-2.8249,0;10.4809,-5.1676,0;11.1874,-3.2911,0;6.613,-2.4868,0;4.9866,-1.8826,0;9.8444,-4.3896,0;-.8639,-1.5013,0;10.616,-1.637,0;8.121,-3.3748,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.9766,-1.7088,0;10.1944,-3.4474,0;6.9528,2.9942,0;5.2216,4.011,0;-.8675,1.5031,0;.8675,-1.4978,0;3.7561,-4.4598,0;11.4471,-6.7533,0;6.248,-5.179,0;13.3266,-4.9659,0;3.7734,-2.3201,0;8.9553,-6.0251,0;10.2894,-.6918,0;-.8653,-.5013,0;4.9893,-.8827,0;8.9827,-3.8822,0;5.2083,.5006,0;6.5113,1.2425,0;3.9156,2.7569,0;.8678,2.0138,0;5.444,-4.0645,0;11.9585,-5.0969,0;6.7547,-3.5197,0;12.1503,-3.6905,0;4.3134,-3.2064,0;10.6469,-5.6393,0;11.624,-3.0474,0;6.9384,-2.1072,0;4.4946,-1.7935,0;9.519,-4.7692,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;11.0885,-1.4737,0;10.1434,-1.8003,0;7.8673,-3.8056,0;8.3747,-2.9439,0;7.3841,2.7412,0;5.6556,4.2593,0;-1.2998,1.2518,0;1.3004,-1.748,0;3.7533,-4.9598,0;11.8772,-7.0083,0;6.6789,-5.4327,0;13.7631,-4.7222,0;3.339,-2.5676,0;8.9496,-6.5251,0;10.6171,-.3141,0;
Duplicates	ChEBI192004_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192004_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192004_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192004_s0.sdf