CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178185_s0 (94329)

Formula C₃₀H₃₄O₁₇

MW 666.59

InChIKey PXSCZWOHLUQPMV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 47

Number_Rings 4

Number_Bonds 84

Rotat_Bonds 20

Unbranched_Chain 4

Chiral_Centers 6

ONatoms 17

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP -0.22

logP 0.5766

PSA 250.34

MR 157.426

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -628.22179

PM7_Total_Energy_ev -9161.64859

PM7_Electronic_Energy_ev -98980.07976

PM7_Dipole_Debye 3.31653

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.757

PM7_LUMO_Energy_ev -1.307

PM7_COSMO_Area_square_ang 522.21

PM7_COSMO_Volue_cubic_ang 748.25

PM7_Electron_Affinity_ev 1.307

PM7_Ionization_Energy_ev 8.757

PM7_Energy_Gap_ev 7.45

PM7_Global_Hardness_ev 3.725

PM7_Global_Softness_ev 0.2684563758389262

PM7_Chemical_Potential_ev -5.032

PM7_Electronigativity_ev 5.032

PM7_Back_Donation_Energy_ev -0.93125

PM7_Electrophilicity_ev 3.398795167785235

OPENEYE_Name [(2~{R},3~{S},4~{S},5~{S},6~{S})-6-[4-(5,7-dihydroxy-6,8-dimethoxy-4-oxo-chromen-2-yl)-2-methoxy-phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl (3~{R})-4-formyloxy-3-hydroxy-3-methyl-butanoate

SMILES c1cc(c(cc1c2cc(=O)c3c(o2)c(c(c(c3O)OC)O)OC)OC)OC4C(C(C(C(O4)COC(=O)CC(C)(COC=O)O)O)O)O

Canonical_SMILES O=COC[C@@](CC(=O)OC[C@H]1O[C@@H](Oc2ccc(cc2OC)c2cc(=O)c3c(o2)c(OC)c(c(c3O)OC)O)[C@H]([C@H]([C@@H]1O)O)O)(O)C

InChI 1/C30H34O17/c1-30(39,11-43-12-31)9-19(33)44-10-18-21(34)23(36)24(37)29(47-18)46-15-6-5-13(7-17(15)40-2)16-8-14(32)20-22(35)27(41-3)25(38)28(42-4)26(20)45-16/h5-8,12,18,21,23-24,29,34-39H,9-11H2,1-4H3

InChI_3D 1S/C30H34O17/c1-30(39,11-43-12-31)9-19(33)44-10-18-21(34)23(36)24(37)29(47-18)46-15-6-5-13(7-17(15)40-2)16-8-14(32)20-22(35)27(41-3)25(38)28(42-4)26(20)45-16/h5-8,12,18,21,23-24,29,34-39H,9-11H2,1-4H3/t18-,21-,23+,24+,29-,30-/m1/s1

AuxInfo 1/0/N:23,24,26,25,1,2,3,13,27,28,29,16,4,15,7,14,8,21,17,5,19,9,18,20,11,6,12,10,22,30,32,31,33,39,36,38,40,37,41,43,45,44,46,47,34,42,35/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;s2;s3d7;s5;s6;d10;d9s11;;s4d13;s5s13;;;;s18;s18;s19;s20;;;;;s17;s21;;s23s27s29;d15;d16;d17;s6s14;s21s22;s9;s11;s18;s19;s20;s30;s7s22;s8s24;s10s25;s12s26;s16s29;s17s28;s1;s2;s3;s13;s16;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s36;s37;s38;s39;s40;s41;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;.868,-.4978,0;.868,1.5138,0;0,1.0057,0;;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-.7309,8.8751,0;3.5935,7.3585,0;7.2971,6.0873,0;6.3115,5.9183,0;7.9407,5.3219,0;5.9659,4.9744,0;7.5952,4.3779,0;1.3619,7.501,0;6.9532,-.0061,0;.0014,3.0135,0;-1.732,-.0025,0;2.7294,7.8618,0;4.4537,5.8552,0;1.0012,8.8684,0;1.8653,8.3651,0;2.5998,-1.5032,0;-.7347,7.8751,0;4.4614,7.8552,0;2.6052,1.5109,0;6.606,4.1994,0;.8675,-1.4978,0;-1.5182,1.8762,0;8.8135,6.9609,0;6.3181,7.6683,0;9.4555,4.4455,0;2.3686,9.2292,0;7.5972,3.3779,0;6.9541,.9939,0;.8676,2.5138,0;-.8653,-.5013,0;.1371,9.3718,0;3.5896,6.3585,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;3.9084,-.2548,0;-1.1629,9.1267,0;7.1275,6.5576,0;5.8193,6.0065,0;8.2621,5.7049,0;5.6423,4.5932,0;8.0876,4.2911,0;.9299,7.7527,0;1.794,7.2494,0;1.1103,7.069,0;6.4532,-.0057,0;7.4532,-.0065,0;6.9528,-.5061,0;-.2484,2.5804,0;-.4317,3.2633,0;.2513,3.4466,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;2.981,8.2939,0;2.4777,7.4298,0;4.7054,6.2872,0;4.2021,5.4231,0;1.2528,9.3005,0;.7495,8.4364,0;1.3004,-1.748,0;-1.9504,1.6249,0;8.8139,7.4609,0;6.7521,7.9166,0;9.8887,4.6951,0;2.8686,9.2273,0;

Duplicates ChEBI178185_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178185_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178185_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178185_s0.sdf

Formula	C₃₀H₃₄O₁₇
MW	666.59
InChIKey	PXSCZWOHLUQPMV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	47
Number_Rings	4
Number_Bonds	84
Rotat_Bonds	20
Unbranched_Chain	4
Chiral_Centers	6
ONatoms	17
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	-0.22
logP	0.5766
PSA	250.34
MR	157.426
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-628.22179
PM7_Total_Energy_ev	-9161.64859
PM7_Electronic_Energy_ev	-98980.07976
PM7_Dipole_Debye	3.31653
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.757
PM7_LUMO_Energy_ev	-1.307
PM7_COSMO_Area_square_ang	522.21
PM7_COSMO_Volue_cubic_ang	748.25
PM7_Electron_Affinity_ev	1.307
PM7_Ionization_Energy_ev	8.757
PM7_Energy_Gap_ev	7.45
PM7_Global_Hardness_ev	3.725
PM7_Global_Softness_ev	0.2684563758389262
PM7_Chemical_Potential_ev	-5.032
PM7_Electronigativity_ev	5.032
PM7_Back_Donation_Energy_ev	-0.93125
PM7_Electrophilicity_ev	3.398795167785235
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{S},6~{S})-6-[4-(5,7-dihydroxy-6,8-dimethoxy-4-oxo-chromen-2-yl)-2-methoxy-phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl (3~{R})-4-formyloxy-3-hydroxy-3-methyl-butanoate
SMILES	c1cc(c(cc1c2cc(=O)c3c(o2)c(c(c(c3O)OC)O)OC)OC)OC4C(C(C(C(O4)COC(=O)CC(C)(COC=O)O)O)O)O
Canonical_SMILES	O=COC[C@@](CC(=O)OC[C@H]1O[C@@H](Oc2ccc(cc2OC)c2cc(=O)c3c(o2)c(OC)c(c(c3O)OC)O)[C@H]([C@H]([C@@H]1O)O)O)(O)C
InChI	1/C30H34O17/c1-30(39,11-43-12-31)9-19(33)44-10-18-21(34)23(36)24(37)29(47-18)46-15-6-5-13(7-17(15)40-2)16-8-14(32)20-22(35)27(41-3)25(38)28(42-4)26(20)45-16/h5-8,12,18,21,23-24,29,34-39H,9-11H2,1-4H3
InChI_3D	1S/C30H34O17/c1-30(39,11-43-12-31)9-19(33)44-10-18-21(34)23(36)24(37)29(47-18)46-15-6-5-13(7-17(15)40-2)16-8-14(32)20-22(35)27(41-3)25(38)28(42-4)26(20)45-16/h5-8,12,18,21,23-24,29,34-39H,9-11H2,1-4H3/t18-,21-,23+,24+,29-,30-/m1/s1
AuxInfo	1/0/N:23,24,26,25,1,2,3,13,27,28,29,16,4,15,7,14,8,21,17,5,19,9,18,20,11,6,12,10,22,30,32,31,33,39,36,38,40,37,41,43,45,44,46,47,34,42,35/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;s2;s3d7;s5;s6;d10;d9s11;;s4d13;s5s13;;;;s18;s18;s19;s20;;;;;s17;s21;;s23s27s29;d15;d16;d17;s6s14;s21s22;s9;s11;s18;s19;s20;s30;s7s22;s8s24;s10s25;s12s26;s16s29;s17s28;s1;s2;s3;s13;s16;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s36;s37;s38;s39;s40;s41;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;.868,-.4978,0;.868,1.5138,0;0,1.0057,0;;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-.7309,8.8751,0;3.5935,7.3585,0;7.2971,6.0873,0;6.3115,5.9183,0;7.9407,5.3219,0;5.9659,4.9744,0;7.5952,4.3779,0;1.3619,7.501,0;6.9532,-.0061,0;.0014,3.0135,0;-1.732,-.0025,0;2.7294,7.8618,0;4.4537,5.8552,0;1.0012,8.8684,0;1.8653,8.3651,0;2.5998,-1.5032,0;-.7347,7.8751,0;4.4614,7.8552,0;2.6052,1.5109,0;6.606,4.1994,0;.8675,-1.4978,0;-1.5182,1.8762,0;8.8135,6.9609,0;6.3181,7.6683,0;9.4555,4.4455,0;2.3686,9.2292,0;7.5972,3.3779,0;6.9541,.9939,0;.8676,2.5138,0;-.8653,-.5013,0;.1371,9.3718,0;3.5896,6.3585,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;3.9084,-.2548,0;-1.1629,9.1267,0;7.1275,6.5576,0;5.8193,6.0065,0;8.2621,5.7049,0;5.6423,4.5932,0;8.0876,4.2911,0;.9299,7.7527,0;1.794,7.2494,0;1.1103,7.069,0;6.4532,-.0057,0;7.4532,-.0065,0;6.9528,-.5061,0;-.2484,2.5804,0;-.4317,3.2633,0;.2513,3.4466,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;2.981,8.2939,0;2.4777,7.4298,0;4.7054,6.2872,0;4.2021,5.4231,0;1.2528,9.3005,0;.7495,8.4364,0;1.3004,-1.748,0;-1.9504,1.6249,0;8.8139,7.4609,0;6.7521,7.9166,0;9.8887,4.6951,0;2.8686,9.2273,0;
Duplicates	ChEBI178185_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178185_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178185_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178185_s0.sdf