CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188254_s0 (102604)

Formula C₃₁H₃₄O₁₈

MW 694.6

InChIKey OILJXSBGQQNYAQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 49

Number_Rings 5

Number_Bonds 87

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 18

HB_Donor 8

HB_Acceptor 11

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP -1.62

logP -0.5455

PSA 281.57

MR 160.853

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -700.80188

PM7_Total_Energy_ev -9581.33151

PM7_Electronic_Energy_ev -104959.57174

PM7_Dipole_Debye 6.32989

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.002

PM7_LUMO_Energy_ev -0.926

PM7_COSMO_Area_square_ang 572.73

PM7_COSMO_Volue_cubic_ang 753.67

PM7_Electron_Affinity_ev 0.926

PM7_Ionization_Energy_ev 9.002

PM7_Energy_Gap_ev 8.076

PM7_Global_Hardness_ev 4.038

PM7_Global_Softness_ev 0.24764735017335315

PM7_Chemical_Potential_ev -4.964

PM7_Electronigativity_ev 4.964

PM7_Back_Donation_Energy_ev -1.0095

PM7_Electrophilicity_ev 3.051175829618623

OPENEYE_Name [(2~{R},3~{S},4~{S},5~{S},6~{R})-4-acetoxy-6-[[(2~{R},3~{S},4~{S},5~{R},6~{S})-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-chromen-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-5-hydroxy-2-methyl-tetrahydropyran-3-yl] acetate

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)COC5C(C(C(C(O5)C)OC(=O)C)OC(=O)C)O)O)O)O)O)O

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

InChI 1/C31H34O18/c1-10-26(45-11(2)32)29(46-12(3)33)25(42)30(44-10)43-9-19-21(38)23(40)24(41)31(48-19)49-28-22(39)20-17(37)7-14(34)8-18(20)47-27(28)13-4-5-15(35)16(36)6-13/h4-8,10,19,21,23-26,29-31,34-38,40-42H,9H2,1-3H3

InChI_3D 1S/C31H34O18/c1-10-26(45-11(2)32)29(46-12(3)33)25(42)30(44-10)43-9-19-21(38)23(40)24(41)31(48-19)49-28-22(39)20-17(37)7-14(34)8-18(20)47-27(28)13-4-5-15(35)16(36)6-13/h4-8,10,19,21,23-26,29-31,34-38,40-42H,9H2,1-3H3/t10-,19-,21-,23+,24-,25+,26+,29+,30-,31+/m1/s1

AuxInfo 1/0/N:30,29,28,1,2,3,5,4,31,25,17,16,6,11,9,10,12,8,24,7,20,14,18,22,23,21,13,15,19,27,26,34,33,40,38,39,41,43,32,42,44,45,49,37,48,47,35,36,46/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;;;;s18;s19;s18;s19;s20;s21;s22;s23;s16;s17;s25;s24;d14;d16;d17;s8s13;s24s26;s25s27;s9;s10;s11;s12;s18;s20;s22;s23;s15s26;s16s19;s17s21;s27s31;s1;s2;s3;s4;s5;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s38;s39;s40;s41;s42;s43;s44;s45;/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;12.316,-6.5134,0;14.1997,-4.4785,0;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;6.613,-2.4868,0;11.1874,-3.2911,0;4.9866,-1.8826,0;9.8444,-4.3896,0;12.3044,-7.5133,0;15.0584,-4.9909,0;10.616,-1.637,0;8.121,-3.3748,0;2.5998,-1.5032,0;13.1877,-6.0234,0;14.2142,-3.4786,0;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;6.248,-5.179,0;3.7734,-2.3201,0;8.9553,-6.0251,0;4.9893,-.8827,0;11.4558,-6.0034,0;13.3266,-4.9659,0;8.9827,-3.8822,0;5.2083,.5006,0;6.5113,1.2425,0;3.9156,2.7569,0;.8678,2.0138,0;-.4327,-.2506,0;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;6.9384,-2.1072,0;11.624,-3.0474,0;4.4946,-1.7935,0;9.519,-4.7692,0;12.8044,-7.5191,0;11.8045,-7.5075,0;12.2987,-8.0133,0;15.3147,-4.5616,0;14.8022,-5.4203,0;15.4878,-5.2472,0;11.0885,-1.4737,0;10.1434,-1.8003,0;10.4527,-1.1644,0;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;6.6789,-5.4327,0;3.339,-2.5676,0;8.9496,-6.5251,0;

Duplicates ChEBI188254_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188254_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188254_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188254_s0.sdf

Formula	C₃₁H₃₄O₁₈
MW	694.6
InChIKey	OILJXSBGQQNYAQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	49
Number_Rings	5
Number_Bonds	87
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	18
HB_Donor	8
HB_Acceptor	11
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	-1.62
logP	-0.5455
PSA	281.57
MR	160.853
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-700.80188
PM7_Total_Energy_ev	-9581.33151
PM7_Electronic_Energy_ev	-104959.57174
PM7_Dipole_Debye	6.32989
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.002
PM7_LUMO_Energy_ev	-0.926
PM7_COSMO_Area_square_ang	572.73
PM7_COSMO_Volue_cubic_ang	753.67
PM7_Electron_Affinity_ev	0.926
PM7_Ionization_Energy_ev	9.002
PM7_Energy_Gap_ev	8.076
PM7_Global_Hardness_ev	4.038
PM7_Global_Softness_ev	0.24764735017335315
PM7_Chemical_Potential_ev	-4.964
PM7_Electronigativity_ev	4.964
PM7_Back_Donation_Energy_ev	-1.0095
PM7_Electrophilicity_ev	3.051175829618623
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{S},6~{R})-4-acetoxy-6-[[(2~{R},3~{S},4~{S},5~{R},6~{S})-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-chromen-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-5-hydroxy-2-methyl-tetrahydropyran-3-yl] acetate
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)COC5C(C(C(C(O5)C)OC(=O)C)OC(=O)C)O)O)O)O)O)O
Canonical_SMILES	CC(=O)O[C@H]1[C@H](O)[C@H](OC[C@H]2O[C@@H](Oc3c(oc4c(c3=O)c(O)cc(c4)O)c3ccc(c(c3)O)O)[C@@H]([C@H]([C@@H]2O)O)O)O[C@@H]([C@@H]1OC(=O)C)C
InChI	1/C31H34O18/c1-10-26(45-11(2)32)29(46-12(3)33)25(42)30(44-10)43-9-19-21(38)23(40)24(41)31(48-19)49-28-22(39)20-17(37)7-14(34)8-18(20)47-27(28)13-4-5-15(35)16(36)6-13/h4-8,10,19,21,23-26,29-31,34-38,40-42H,9H2,1-3H3
InChI_3D	1S/C31H34O18/c1-10-26(45-11(2)32)29(46-12(3)33)25(42)30(44-10)43-9-19-21(38)23(40)24(41)31(48-19)49-28-22(39)20-17(37)7-14(34)8-18(20)47-27(28)13-4-5-15(35)16(36)6-13/h4-8,10,19,21,23-26,29-31,34-38,40-42H,9H2,1-3H3/t10-,19-,21-,23+,24-,25+,26+,29+,30-,31+/m1/s1
AuxInfo	1/0/N:30,29,28,1,2,3,5,4,31,25,17,16,6,11,9,10,12,8,24,7,20,14,18,22,23,21,13,15,19,27,26,34,33,40,38,39,41,43,32,42,44,45,49,37,48,47,35,36,46/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;;;;s18;s19;s18;s19;s20;s21;s22;s23;s16;s17;s25;s24;d14;d16;d17;s8s13;s24s26;s25s27;s9;s10;s11;s12;s18;s20;s22;s23;s15s26;s16s19;s17s21;s27s31;s1;s2;s3;s4;s5;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s38;s39;s40;s41;s42;s43;s44;s45;/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;12.316,-6.5134,0;14.1997,-4.4785,0;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;6.613,-2.4868,0;11.1874,-3.2911,0;4.9866,-1.8826,0;9.8444,-4.3896,0;12.3044,-7.5133,0;15.0584,-4.9909,0;10.616,-1.637,0;8.121,-3.3748,0;2.5998,-1.5032,0;13.1877,-6.0234,0;14.2142,-3.4786,0;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;6.248,-5.179,0;3.7734,-2.3201,0;8.9553,-6.0251,0;4.9893,-.8827,0;11.4558,-6.0034,0;13.3266,-4.9659,0;8.9827,-3.8822,0;5.2083,.5006,0;6.5113,1.2425,0;3.9156,2.7569,0;.8678,2.0138,0;-.4327,-.2506,0;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;6.9384,-2.1072,0;11.624,-3.0474,0;4.4946,-1.7935,0;9.519,-4.7692,0;12.8044,-7.5191,0;11.8045,-7.5075,0;12.2987,-8.0133,0;15.3147,-4.5616,0;14.8022,-5.4203,0;15.4878,-5.2472,0;11.0885,-1.4737,0;10.1434,-1.8003,0;10.4527,-1.1644,0;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;6.6789,-5.4327,0;3.339,-2.5676,0;8.9496,-6.5251,0;
Duplicates	ChEBI188254_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188254_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188254_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188254_s0.sdf