CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191768_s0 (105521)

Formula C₂₉H₃₂O₁₆

MW 636.56

InChIKey HXCHGMPJLNBHOE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 45

Number_Rings 5

Number_Bonds 81

Rotat_Bonds 15

Unbranched_Chain 1

Chiral_Centers 10

ONatoms 16

HB_Donor 8

HB_Acceptor 10

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -1.15

logP -0.4398

PSA 255.27

MR 149.693

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -608.30207

PM7_Total_Energy_ev -8717.87679

PM7_Electronic_Energy_ev -86603.37468

PM7_Dipole_Debye 7.05633

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.086

PM7_LUMO_Energy_ev -0.948

PM7_COSMO_Area_square_ang 560.37

PM7_COSMO_Volue_cubic_ang 694.24

PM7_Electron_Affinity_ev 0.948

PM7_Ionization_Energy_ev 9.086

PM7_Energy_Gap_ev 8.138

PM7_Global_Hardness_ev 4.069

PM7_Global_Softness_ev 0.2457606291472106

PM7_Chemical_Potential_ev -5.017

PM7_Electronigativity_ev 5.017

PM7_Back_Donation_Energy_ev -1.01725

PM7_Electrophilicity_ev 3.0929330302285574

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

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

Canonical_SMILES CC(=O)O[C@@H]1[C@@H](C)O[C@H]([C@H]([C@H]1O)O)Oc1c(oc2c(c1=O)c(O)cc(c2)O[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)O)O)c1ccc(c(c1)O)O

InChI 1/C29H32O16/c1-9-19(34)21(36)23(38)28(40-9)43-13-7-16(33)18-17(8-13)44-26(12-4-5-14(31)15(32)6-12)27(20(18)35)45-29-24(39)22(37)25(10(2)41-29)42-11(3)30/h4-10,19,21-25,28-29,31-34,36-39H,1-3H3

InChI_3D 1S/C29H32O16/c1-9-19(34)21(36)23(38)28(40-9)43-13-7-16(33)18-17(8-13)44-26(12-4-5-14(31)15(32)6-12)27(20(18)35)45-29-24(39)22(37)25(10(2)41-29)42-11(3)30/h4-10,19,21-25,28-29,31-34,36-39H,1-3H3/t9-,10+,19-,21-,22+,23-,24-,25+,28+,29-/m0/s1

AuxInfo 1/0/N:28,29,27,1,2,3,5,4,23,24,16,6,11,9,10,12,8,7,19,14,17,18,21,22,20,13,15,25,26,31,35,36,37,40,30,38,39,41,42,33,34,45,43,32,44/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;;;s17;s18;s17;s18;s19;s20;s21;s22;s16;s23;s24;d14;d16;s8s13;s23s25;s24s26;s9;s10;s12;s17;s18;s19;s21;s22;s11s25;s15s26;s16s20;s1;s2;s3;s4;s5;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: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;7.1098,-5.6864,0;-4.009,.7688,0;5.2766,-3.5934,0;-4.3602,1.7051,0;6.263,-3.4291,0;-3.0235,.5991,0;4.6366,-2.8249,0;-3.7195,2.4796,0;6.613,-2.4868,0;-2.3827,1.3736,0;4.9866,-1.8826,0;7.1012,-6.6864,0;-3.1388,4.1304,0;7.752,-1.1582,0;2.5998,-1.5032,0;7.98,-5.1938,0;2.6052,1.5109,0;-2.7274,2.3177,0;5.9766,-1.7088,0;6.9528,2.9942,0;5.2216,4.011,0;.8675,-1.4978,0;-3.9986,-.9812,0;3.7561,-4.4598,0;-5.868,.8167,0;-1.5027,-.2669,0;3.7734,-2.3201,0;-1.5182,1.8762,0;4.9893,-.8827,0;6.248,-5.179,0;5.2083,.5006,0;6.5113,1.2425,0;3.9156,2.7569,0;.8678,2.0138,0;-.4327,-.2506,0;-4.5007,.678,0;5.444,-4.0645,0;-4.6847,2.0855,0;6.7547,-3.5197,0;-3.1921,.1284,0;4.3134,-3.2064,0;-4.1547,2.7257,0;7.0439,-2.7405,0;-2.0594,.9921,0;4.4946,-1.7935,0;7.6012,-6.6907,0;6.6012,-6.6821,0;7.097,-7.1864,0;-2.6672,3.9645,0;-3.6105,4.2963,0;-2.9729,4.6021,0;7.3724,-.8328,0;8.0774,-.7786,0;8.1316,-1.4836,0;7.3841,2.7412,0;5.6556,4.2593,0;1.3004,-1.748,0;-4.4301,-1.2338,0;3.7533,-4.9598,0;-6.3032,1.0628,0;-1.4997,-.7669,0;3.339,-2.5676,0;

Duplicates ChEBI191768_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191768_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191768_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191768_s0.sdf

Formula	C₂₉H₃₂O₁₆
MW	636.56
InChIKey	HXCHGMPJLNBHOE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	45
Number_Rings	5
Number_Bonds	81
Rotat_Bonds	15
Unbranched_Chain	1
Chiral_Centers	10
ONatoms	16
HB_Donor	8
HB_Acceptor	10
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-1.15
logP	-0.4398
PSA	255.27
MR	149.693
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-608.30207
PM7_Total_Energy_ev	-8717.87679
PM7_Electronic_Energy_ev	-86603.37468
PM7_Dipole_Debye	7.05633
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.086
PM7_LUMO_Energy_ev	-0.948
PM7_COSMO_Area_square_ang	560.37
PM7_COSMO_Volue_cubic_ang	694.24
PM7_Electron_Affinity_ev	0.948
PM7_Ionization_Energy_ev	9.086
PM7_Energy_Gap_ev	8.138
PM7_Global_Hardness_ev	4.069
PM7_Global_Softness_ev	0.2457606291472106
PM7_Chemical_Potential_ev	-5.017
PM7_Electronigativity_ev	5.017
PM7_Back_Donation_Energy_ev	-1.01725
PM7_Electrophilicity_ev	3.0929330302285574
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{S},6~{S})-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-chromen-3-yl]oxy-4,5-dihydroxy-2-methyl-tetrahydropyran-3-yl] acetate
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)C)O)O)O)OC5C(C(C(C(O5)C)OC(=O)C)O)O)O)O
Canonical_SMILES	CC(=O)O[C@@H]1[C@@H](C)O[C@H]([C@H]([C@H]1O)O)Oc1c(oc2c(c1=O)c(O)cc(c2)O[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)O)O)c1ccc(c(c1)O)O
InChI	1/C29H32O16/c1-9-19(34)21(36)23(38)28(40-9)43-13-7-16(33)18-17(8-13)44-26(12-4-5-14(31)15(32)6-12)27(20(18)35)45-29-24(39)22(37)25(10(2)41-29)42-11(3)30/h4-10,19,21-25,28-29,31-34,36-39H,1-3H3
InChI_3D	1S/C29H32O16/c1-9-19(34)21(36)23(38)28(40-9)43-13-7-16(33)18-17(8-13)44-26(12-4-5-14(31)15(32)6-12)27(20(18)35)45-29-24(39)22(37)25(10(2)41-29)42-11(3)30/h4-10,19,21-25,28-29,31-34,36-39H,1-3H3/t9-,10+,19-,21-,22+,23-,24-,25+,28+,29-/m0/s1
AuxInfo	1/0/N:28,29,27,1,2,3,5,4,23,24,16,6,11,9,10,12,8,7,19,14,17,18,21,22,20,13,15,25,26,31,35,36,37,40,30,38,39,41,42,33,34,45,43,32,44/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;;;s17;s18;s17;s18;s19;s20;s21;s22;s16;s23;s24;d14;d16;s8s13;s23s25;s24s26;s9;s10;s12;s17;s18;s19;s21;s22;s11s25;s15s26;s16s20;s1;s2;s3;s4;s5;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: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;7.1098,-5.6864,0;-4.009,.7688,0;5.2766,-3.5934,0;-4.3602,1.7051,0;6.263,-3.4291,0;-3.0235,.5991,0;4.6366,-2.8249,0;-3.7195,2.4796,0;6.613,-2.4868,0;-2.3827,1.3736,0;4.9866,-1.8826,0;7.1012,-6.6864,0;-3.1388,4.1304,0;7.752,-1.1582,0;2.5998,-1.5032,0;7.98,-5.1938,0;2.6052,1.5109,0;-2.7274,2.3177,0;5.9766,-1.7088,0;6.9528,2.9942,0;5.2216,4.011,0;.8675,-1.4978,0;-3.9986,-.9812,0;3.7561,-4.4598,0;-5.868,.8167,0;-1.5027,-.2669,0;3.7734,-2.3201,0;-1.5182,1.8762,0;4.9893,-.8827,0;6.248,-5.179,0;5.2083,.5006,0;6.5113,1.2425,0;3.9156,2.7569,0;.8678,2.0138,0;-.4327,-.2506,0;-4.5007,.678,0;5.444,-4.0645,0;-4.6847,2.0855,0;6.7547,-3.5197,0;-3.1921,.1284,0;4.3134,-3.2064,0;-4.1547,2.7257,0;7.0439,-2.7405,0;-2.0594,.9921,0;4.4946,-1.7935,0;7.6012,-6.6907,0;6.6012,-6.6821,0;7.097,-7.1864,0;-2.6672,3.9645,0;-3.6105,4.2963,0;-2.9729,4.6021,0;7.3724,-.8328,0;8.0774,-.7786,0;8.1316,-1.4836,0;7.3841,2.7412,0;5.6556,4.2593,0;1.3004,-1.748,0;-4.4301,-1.2338,0;3.7533,-4.9598,0;-6.3032,1.0628,0;-1.4997,-.7669,0;3.339,-2.5676,0;
Duplicates	ChEBI191768_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191768_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191768_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191768_s0.sdf