CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191811_s0 (105560)

Formula C₂₉H₃₄O₁₇

MW 654.58

InChIKey WPIJGCCJUFCJAE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 46

Number_Rings 5

Number_Bonds 84

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 17

HB_Donor 9

HB_Acceptor 10

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP -2.04

logP -2.1087

PSA 267.66

MR 151.479

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -631.8856

PM7_Total_Energy_ev -9038.84393

PM7_Electronic_Energy_ev -97435.15489

PM7_Dipole_Debye 7.18923

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.871

PM7_LUMO_Energy_ev -0.83

PM7_COSMO_Area_square_ang 525.37

PM7_COSMO_Volue_cubic_ang 722.55

PM7_Electron_Affinity_ev 0.83

PM7_Ionization_Energy_ev 8.871

PM7_Energy_Gap_ev 8.041

PM7_Global_Hardness_ev 4.0205

PM7_Global_Softness_ev 0.24872528292500934

PM7_Chemical_Potential_ev -4.8505

PM7_Electronigativity_ev 4.8505

PM7_Back_Donation_Energy_ev -1.005125

PM7_Electrophilicity_ev 2.9259234237035194

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

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

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

InChI 1/C29H34O17/c1-40-11-6-13(33)18-15(7-11)42-25(10-3-4-12(32)14(5-10)41-2)26(21(18)36)45-29-27(23(38)20(35)17(9-31)44-29)46-28-24(39)22(37)19(34)16(8-30)43-28/h3-7,16-17,19-20,22-24,27-35,37-39H,8-9H2,1-2H3

InChI_3D 1S/C29H34O17/c1-40-11-6-13(33)18-15(7-11)42-25(10-3-4-12(32)14(5-10)41-2)26(21(18)36)45-29-27(23(38)20(35)17(9-31)44-29)46-28-24(39)22(37)19(34)16(8-30)43-28/h3-7,16-17,19-20,22-24,27-35,37-39H,8-9H2,1-2H3/t16-,17+,19-,20-,22-,23-,24-,27+,28+,29-/m0/s1

AuxInfo 1/0/N:27,26,1,2,3,5,4,28,29,6,11,9,12,10,8,22,23,7,18,19,14,16,17,20,13,15,21,24,25,41,42,34,35,38,39,30,36,37,40,44,43,31,32,33,45,46/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;;s16;s17;s16;s17;s18;s19;s20;s21;;;s22;s23;d14;s8s13;s22s24;s23s25;s9;s12;s16;s17;s18;s19;s20;s28;s29;s10s26;s11s27;s15s25;s21s24;s1;s2;s3;s4;s5;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;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;9.3387,-1.6007,0;4.6855,-4.3418,0;9.6874,-2.538,0;3.7,-4.1722,0;8.3536,-1.4283,0;5.3296,-3.5768,0;9.0446,-3.3107,0;3.355,-3.2281,0;7.7108,-2.2011,0;4.9846,-2.6326,0;6.0895,4.5077,0;-1.732,1.0005,0;8.4595,-4.96,0;1.8423,-4.108,0;2.5998,-1.5032,0;2.6052,1.5109,0;8.053,-3.1462,0;3.9956,-2.4535,0;6.9528,2.9942,0;.8675,-1.4978,0;9.333,.1493,0;6.2013,-5.2164,0;11.1976,-1.6536,0;3.7056,-5.9222,0;6.8353,-.5583,0;8.1251,-5.9024,0;.9779,-4.6108,0;5.2216,4.011,0;-.8675,1.5031,0;4.9893,-.8827,0;6.8449,-2.7013,0;5.2083,.5006,0;6.5113,1.2425,0;3.9156,2.7569,0;.8678,2.0138,0;-.4327,-.2506,0;9.8307,-1.5113,0;4.5156,-4.812,0;10.0108,-2.9193,0;3.2078,-4.2602,0;8.5236,-.9581,0;5.6507,-3.96,0;9.4791,-3.558,0;3.0316,-2.8468,0;7.3885,-1.8188,0;5.4771,-2.5462,0;6.3379,4.0737,0;5.8411,4.9416,0;6.5235,4.7561,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;8.9307,-5.1272,0;7.9882,-4.7928,0;2.0937,-4.5402,0;1.5909,-3.6758,0;7.3841,2.7412,0;.4343,-1.7476,0;9.7652,.4007,0;6.2015,-5.7164,0;11.6321,-1.901,0;3.2734,-6.1736,0;6.8336,-.0583,0;8.4496,-6.2828,0;.9795,-5.1108,0;

Duplicates ChEBI191811_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191811_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191811_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191811_s0.sdf

Formula	C₂₉H₃₄O₁₇
MW	654.58
InChIKey	WPIJGCCJUFCJAE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	46
Number_Rings	5
Number_Bonds	84
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	17
HB_Donor	9
HB_Acceptor	10
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	-2.04
logP	-2.1087
PSA	267.66
MR	151.479
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-631.8856
PM7_Total_Energy_ev	-9038.84393
PM7_Electronic_Energy_ev	-97435.15489
PM7_Dipole_Debye	7.18923
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.871
PM7_LUMO_Energy_ev	-0.83
PM7_COSMO_Area_square_ang	525.37
PM7_COSMO_Volue_cubic_ang	722.55
PM7_Electron_Affinity_ev	0.83
PM7_Ionization_Energy_ev	8.871
PM7_Energy_Gap_ev	8.041
PM7_Global_Hardness_ev	4.0205
PM7_Global_Softness_ev	0.24872528292500934
PM7_Chemical_Potential_ev	-4.8505
PM7_Electronigativity_ev	4.8505
PM7_Back_Donation_Energy_ev	-1.005125
PM7_Electrophilicity_ev	2.9259234237035194
OPENEYE_Name	3-[(2~{S},3~{R},4~{S},5~{R},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-7-methoxy-chromen-4-one
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)OC)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)OC)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)OC)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@H]1O)O)O[C@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O
InChI	1/C29H34O17/c1-40-11-6-13(33)18-15(7-11)42-25(10-3-4-12(32)14(5-10)41-2)26(21(18)36)45-29-27(23(38)20(35)17(9-31)44-29)46-28-24(39)22(37)19(34)16(8-30)43-28/h3-7,16-17,19-20,22-24,27-35,37-39H,8-9H2,1-2H3
InChI_3D	1S/C29H34O17/c1-40-11-6-13(33)18-15(7-11)42-25(10-3-4-12(32)14(5-10)41-2)26(21(18)36)45-29-27(23(38)20(35)17(9-31)44-29)46-28-24(39)22(37)19(34)16(8-30)43-28/h3-7,16-17,19-20,22-24,27-35,37-39H,8-9H2,1-2H3/t16-,17+,19-,20-,22-,23-,24-,27+,28+,29-/m0/s1
AuxInfo	1/0/N:27,26,1,2,3,5,4,28,29,6,11,9,12,10,8,22,23,7,18,19,14,16,17,20,13,15,21,24,25,41,42,34,35,38,39,30,36,37,40,44,43,31,32,33,45,46/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;;s16;s17;s16;s17;s18;s19;s20;s21;;;s22;s23;d14;s8s13;s22s24;s23s25;s9;s12;s16;s17;s18;s19;s20;s28;s29;s10s26;s11s27;s15s25;s21s24;s1;s2;s3;s4;s5;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;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;9.3387,-1.6007,0;4.6855,-4.3418,0;9.6874,-2.538,0;3.7,-4.1722,0;8.3536,-1.4283,0;5.3296,-3.5768,0;9.0446,-3.3107,0;3.355,-3.2281,0;7.7108,-2.2011,0;4.9846,-2.6326,0;6.0895,4.5077,0;-1.732,1.0005,0;8.4595,-4.96,0;1.8423,-4.108,0;2.5998,-1.5032,0;2.6052,1.5109,0;8.053,-3.1462,0;3.9956,-2.4535,0;6.9528,2.9942,0;.8675,-1.4978,0;9.333,.1493,0;6.2013,-5.2164,0;11.1976,-1.6536,0;3.7056,-5.9222,0;6.8353,-.5583,0;8.1251,-5.9024,0;.9779,-4.6108,0;5.2216,4.011,0;-.8675,1.5031,0;4.9893,-.8827,0;6.8449,-2.7013,0;5.2083,.5006,0;6.5113,1.2425,0;3.9156,2.7569,0;.8678,2.0138,0;-.4327,-.2506,0;9.8307,-1.5113,0;4.5156,-4.812,0;10.0108,-2.9193,0;3.2078,-4.2602,0;8.5236,-.9581,0;5.6507,-3.96,0;9.4791,-3.558,0;3.0316,-2.8468,0;7.3885,-1.8188,0;5.4771,-2.5462,0;6.3379,4.0737,0;5.8411,4.9416,0;6.5235,4.7561,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;8.9307,-5.1272,0;7.9882,-4.7928,0;2.0937,-4.5402,0;1.5909,-3.6758,0;7.3841,2.7412,0;.4343,-1.7476,0;9.7652,.4007,0;6.2015,-5.7164,0;11.6321,-1.901,0;3.2734,-6.1736,0;6.8336,-.0583,0;8.4496,-6.2828,0;.9795,-5.1108,0;
Duplicates	ChEBI191811_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191811_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191811_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191811_s0.sdf