CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192056_s0 (105747)

Formula C₂₉H₃₂O₁₇

MW 652.56

InChIKey CFWKEIXHBVWGIW-GLAYEKRENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 46

Number_Rings 5

Number_Bonds 82

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 17

HB_Donor 8

HB_Acceptor 10

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP -0.81

logP -0.9888

PSA 264.5

MR 150.927

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -628.74055

PM7_Total_Energy_ev -9012.27617

PM7_Electronic_Energy_ev -90564.82753

PM7_Dipole_Debye 8.43339

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.04

PM7_LUMO_Energy_ev -1.028

PM7_COSMO_Area_square_ang 567.59

PM7_COSMO_Volue_cubic_ang 708.98

PM7_Electron_Affinity_ev 1.028

PM7_Ionization_Energy_ev 9.04

PM7_Energy_Gap_ev 8.012

PM7_Global_Hardness_ev 4.006

PM7_Global_Softness_ev 0.24962556165751373

PM7_Chemical_Potential_ev -5.034

PM7_Electronigativity_ev 5.034

PM7_Back_Donation_Energy_ev -1.0015

PM7_Electrophilicity_ev 3.162900149775337

OPENEYE_Name (2~{S},3~{R},4~{S},5~{R},6~{S})-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxy-phenyl)-4-oxo-chromen-7-yl]oxy-5-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-carboxylic acid

SMILES c1c(cc(c(c1OC)O)OC)c2cc(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C)O)O)O

Canonical_SMILES COc1cc(cc(c1O)OC)c1cc(=O)c2c(o1)cc(cc2O)O[C@@H]1O[C@H](C(=O)O)[C@@H]([C@@H]([C@H]1O[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)O)O)O)O

InChI 1/C29H32O17/c1-9-19(32)21(34)24(37)28(42-9)46-26-23(36)22(35)25(27(38)39)45-29(26)43-11-6-12(30)18-13(31)8-14(44-15(18)7-11)10-4-16(40-2)20(33)17(5-10)41-3/h4-9,19,21-26,28-30,32-37H,1-3H3,(H,38,39)/f/h38H

InChI_3D 1S/C29H32O17/c1-9-19(32)21(34)24(37)28(42-9)46-26-23(36)22(35)25(27(38)39)45-29(26)43-11-6-12(30)18-13(31)8-14(44-15(18)7-11)10-4-16(40-2)20(33)17(5-10)41-3/h4-9,19,21-26,28-30,32-37H,1-3H3,(H,38,39)/t9-,19-,21-,22+,23-,24-,25-,26+,28+,29+/m0/s1

AuxInfo 1/1/N:27,28,29,1,2,4,3,13,24,5,10,11,15,14,7,8,9,6,21,12,20,18,19,22,17,23,16,25,26,35,30,41,36,40,38,39,42,31,37,44,45,34,43,32,33,46/E:(2,3)(4,5)(16,17)(38,39)(40,41)/F:27,28,29,1,2,4,3,13,24,5,10,11,15,14,7,8,9,6,21,12,20,18,19,22,17,23,16,25,26,35,30,41,36,40,38,39,42,37,31,44,45,34,43,32,33,46/E:(2,3)(4,5)(16,17)(40,41)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;;d3s6;s1;d2;s3d4;s4d6;d8s9;;s5d13;s6s13;;s16;s17;s18;;s20;s20;s19;s21;s22;s23;s24;;;d15;d16;s7s14;s17s26;s24s25;s11;s12;s16;s18;s19;s20;s21;s22;s10s26;s8s28;s9s29;s23s25;s1;s2;s3;s4;s13;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s35;s36;s37;s38;s39;s40;s41;s42;/rC:4.9944,2.8749,0;5.8584,1.3703,0;.868,1.5138,0;;4.995,1.8749,0;1.736,-.0012,0;1.7374,1.0057,0;5.8661,3.3755,0;6.7301,1.8709,0;0,1.0057,0;.868,-.4978,0;6.7384,2.876,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;2.2612,4.7462,0;.7535,3.8578,0;.4031,4.8,0;-.5834,4.9639,0;-4.5737,2.5753,0;-4.9277,3.5106,0;-3.5876,2.4086,0;-1.2231,4.1953,0;-4.2892,4.287,0;-2.9492,3.185,0;-.8728,3.2531,0;-3.9602,5.2313,0;4.9992,4.8749,0;8.4621,1.8617,0;2.5998,-1.5032,0;3.1316,4.254,0;2.6052,1.5109,0;.1173,3.0796,0;-3.2967,4.1281,0;.8675,-1.4978,0;7.6056,3.374,0;2.2523,5.7462,0;.3876,6.5499,0;-2.1041,5.8299,0;-4.558,.8254,0;-6.4328,2.6177,0;-2.0643,1.5471,0;-.8675,1.5031,0;5.8655,4.3755,0;7.5935,1.3663,0;-2.0861,3.6901,0;4.5616,3.1253,0;5.8565,.8703,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;1.079,3.4783,0;.8948,4.8907,0;-.4161,5.4351,0;-5.0651,2.4832,0;-5.2532,3.8901,0;-3.7549,1.9374,0;-1.5464,4.5767,0;-4.7252,4.5318,0;-2.6247,2.8045,0;-1.3647,3.1638,0;-4.4324,5.3958,0;-3.4881,5.0668,0;-3.7957,5.7035,0;4.7494,4.4418,0;5.2489,5.3081,0;4.566,5.1247,0;8.2144,2.2961,0;8.7098,1.4274,0;8.8965,2.1094,0;.4343,-1.7476,0;7.6067,3.874,0;2.683,6,0;.8184,6.8037,0;-2.1071,6.3299,0;-4.9888,.5715,0;-6.8687,2.8626,0;-2.0599,1.0472,0;

Duplicates ChEBI192056_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192056_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192056_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192056_s0.sdf

Formula	C₂₉H₃₂O₁₇
MW	652.56
InChIKey	CFWKEIXHBVWGIW-GLAYEKRENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	46
Number_Rings	5
Number_Bonds	82
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	17
HB_Donor	8
HB_Acceptor	10
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	-0.81
logP	-0.9888
PSA	264.5
MR	150.927
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-628.74055
PM7_Total_Energy_ev	-9012.27617
PM7_Electronic_Energy_ev	-90564.82753
PM7_Dipole_Debye	8.43339
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.04
PM7_LUMO_Energy_ev	-1.028
PM7_COSMO_Area_square_ang	567.59
PM7_COSMO_Volue_cubic_ang	708.98
PM7_Electron_Affinity_ev	1.028
PM7_Ionization_Energy_ev	9.04
PM7_Energy_Gap_ev	8.012
PM7_Global_Hardness_ev	4.006
PM7_Global_Softness_ev	0.24962556165751373
PM7_Chemical_Potential_ev	-5.034
PM7_Electronigativity_ev	5.034
PM7_Back_Donation_Energy_ev	-1.0015
PM7_Electrophilicity_ev	3.162900149775337
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{R},6~{S})-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxy-phenyl)-4-oxo-chromen-7-yl]oxy-5-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-carboxylic acid
SMILES	c1c(cc(c(c1OC)O)OC)c2cc(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C)O)O)O
Canonical_SMILES	COc1cc(cc(c1O)OC)c1cc(=O)c2c(o1)cc(cc2O)O[C@@H]1O[C@H](C(=O)O)[C@@H]([C@@H]([C@H]1O[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)O)O)O)O
InChI	1/C29H32O17/c1-9-19(32)21(34)24(37)28(42-9)46-26-23(36)22(35)25(27(38)39)45-29(26)43-11-6-12(30)18-13(31)8-14(44-15(18)7-11)10-4-16(40-2)20(33)17(5-10)41-3/h4-9,19,21-26,28-30,32-37H,1-3H3,(H,38,39)/f/h38H
InChI_3D	1S/C29H32O17/c1-9-19(32)21(34)24(37)28(42-9)46-26-23(36)22(35)25(27(38)39)45-29(26)43-11-6-12(30)18-13(31)8-14(44-15(18)7-11)10-4-16(40-2)20(33)17(5-10)41-3/h4-9,19,21-26,28-30,32-37H,1-3H3,(H,38,39)/t9-,19-,21-,22+,23-,24-,25-,26+,28+,29+/m0/s1
AuxInfo	1/1/N:27,28,29,1,2,4,3,13,24,5,10,11,15,14,7,8,9,6,21,12,20,18,19,22,17,23,16,25,26,35,30,41,36,40,38,39,42,31,37,44,45,34,43,32,33,46/E:(2,3)(4,5)(16,17)(38,39)(40,41)/F:27,28,29,1,2,4,3,13,24,5,10,11,15,14,7,8,9,6,21,12,20,18,19,22,17,23,16,25,26,35,30,41,36,40,38,39,42,37,31,44,45,34,43,32,33,46/E:(2,3)(4,5)(16,17)(40,41)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;;d3s6;s1;d2;s3d4;s4d6;d8s9;;s5d13;s6s13;;s16;s17;s18;;s20;s20;s19;s21;s22;s23;s24;;;d15;d16;s7s14;s17s26;s24s25;s11;s12;s16;s18;s19;s20;s21;s22;s10s26;s8s28;s9s29;s23s25;s1;s2;s3;s4;s13;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s35;s36;s37;s38;s39;s40;s41;s42;/rC:4.9944,2.8749,0;5.8584,1.3703,0;.868,1.5138,0;;4.995,1.8749,0;1.736,-.0012,0;1.7374,1.0057,0;5.8661,3.3755,0;6.7301,1.8709,0;0,1.0057,0;.868,-.4978,0;6.7384,2.876,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;2.2612,4.7462,0;.7535,3.8578,0;.4031,4.8,0;-.5834,4.9639,0;-4.5737,2.5753,0;-4.9277,3.5106,0;-3.5876,2.4086,0;-1.2231,4.1953,0;-4.2892,4.287,0;-2.9492,3.185,0;-.8728,3.2531,0;-3.9602,5.2313,0;4.9992,4.8749,0;8.4621,1.8617,0;2.5998,-1.5032,0;3.1316,4.254,0;2.6052,1.5109,0;.1173,3.0796,0;-3.2967,4.1281,0;.8675,-1.4978,0;7.6056,3.374,0;2.2523,5.7462,0;.3876,6.5499,0;-2.1041,5.8299,0;-4.558,.8254,0;-6.4328,2.6177,0;-2.0643,1.5471,0;-.8675,1.5031,0;5.8655,4.3755,0;7.5935,1.3663,0;-2.0861,3.6901,0;4.5616,3.1253,0;5.8565,.8703,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;1.079,3.4783,0;.8948,4.8907,0;-.4161,5.4351,0;-5.0651,2.4832,0;-5.2532,3.8901,0;-3.7549,1.9374,0;-1.5464,4.5767,0;-4.7252,4.5318,0;-2.6247,2.8045,0;-1.3647,3.1638,0;-4.4324,5.3958,0;-3.4881,5.0668,0;-3.7957,5.7035,0;4.7494,4.4418,0;5.2489,5.3081,0;4.566,5.1247,0;8.2144,2.2961,0;8.7098,1.4274,0;8.8965,2.1094,0;.4343,-1.7476,0;7.6067,3.874,0;2.683,6,0;.8184,6.8037,0;-2.1071,6.3299,0;-4.9888,.5715,0;-6.8687,2.8626,0;-2.0599,1.0472,0;
Duplicates	ChEBI192056_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192056_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192056_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192056_s0.sdf