CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185106_s0 (99770)

Formula C₃₀H₃₄O₁₆

MW 650.59

InChIKey QSIIEBFTXYATML-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 15

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 16

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -0.19

logP -0.1368

PSA 244.27

MR 154.162

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -607.19526

PM7_Total_Energy_ev -8867.37554

PM7_Electronic_Energy_ev -91849.25252

PM7_Dipole_Debye 3.26203

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.921

PM7_LUMO_Energy_ev -0.974

PM7_COSMO_Area_square_ang 563.53

PM7_COSMO_Volue_cubic_ang 724.4

PM7_Electron_Affinity_ev 0.974

PM7_Ionization_Energy_ev 8.921

PM7_Energy_Gap_ev 7.947

PM7_Global_Hardness_ev 3.9735

PM7_Global_Softness_ev 0.25166729583490627

PM7_Chemical_Potential_ev -4.9475

PM7_Electronigativity_ev 4.9475

PM7_Back_Donation_Energy_ev -0.993375

PM7_Electrophilicity_ev 3.0801253617717377

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

SMILES c1cc(ccc1c2c(c(=O)c3c(o2)cc(c(c3O)OC)OC4C(C(C(C(O4)C)OC(=O)C)O)O)OC5C(C(C(C(O5)C)O)O)O)O

Canonical_SMILES COc1c(O[C@@H]2O[C@@H](C)[C@@H]([C@@H]([C@@H]2O)O)OC(=O)C)cc2c(c1O)c(=O)c(c(o2)c1ccc(cc1)O)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@@H]1O)O)O

InChI 1/C30H34O16/c1-10-18(33)21(36)23(38)30(41-10)46-28-20(35)17-15(44-26(28)13-5-7-14(32)8-6-13)9-16(27(40-4)19(17)34)45-29-24(39)22(37)25(11(2)42-29)43-12(3)31/h5-11,18,21-25,29-30,32-34,36-39H,1-4H3

InChI_3D 1S/C30H34O16/c1-10-18(33)21(36)23(38)30(41-10)46-28-20(35)17-15(44-26(28)13-5-7-14(32)8-6-13)9-16(27(40-4)19(17)34)45-29-24(39)22(37)25(11(2)42-29)43-12(3)31/h5-11,18,21-25,29-30,32-34,36-39H,1-4H3/t10-,11+,18+,21+,22-,23+,24+,25+,29+,30+/m1/s1

AuxInfo 1/0/N:28,29,27,30,1,2,3,4,5,23,24,16,6,9,8,10,7,19,11,14,17,18,21,22,20,13,12,15,25,26,32,36,40,37,31,38,39,41,42,44,34,35,46,33,43,45/E:(5,6)(7,8)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;d5s7;s3d4;s5;d7;d10s11;s6;s7;d13s14;;;;s17;s18;s17;s18;s19;s20;s22;s21;s16;s23;s24;;d14;d16;s8s13;s23s26;s24s25;s9;s11;s17;s18;s19;s21;s22;s10s25;s12s30;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;s30;s30;s30;s36;s37;s38;s39;s40;s41;s42;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,-.4978,0;;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;-3.0152,6.2948,0;5.2766,-3.5934,0;-1.1701,4.2122,0;6.263,-3.4291,0;-2.1556,4.0423,0;4.6366,-2.8249,0;-.5258,3.4474,0;6.613,-2.4868,0;-2.5003,3.098,0;-.8705,2.5031,0;4.9866,-1.8826,0;-3.0123,7.2948,0;7.752,-1.1582,0;-3.1468,2.3351,0;-.8639,-1.5013,0;2.5998,-1.5032,0;-3.8827,5.7973,0;2.6052,1.5109,0;5.9766,-1.7088,0;-1.8595,2.3236,0;6.9552,3.0005,0;.8675,-1.4978,0;3.7561,-4.4598,0;.3454,5.0872,0;6.248,-5.179,0;3.7734,-2.3201,0;.3402,2.9474,0;-.8675,1.5031,0;-.8653,-.5013,0;4.9893,-.8827,0;-2.1506,5.7923,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;.8678,2.0138,0;5.444,-4.0645,0;-1.3403,4.6823,0;6.7547,-3.5197,0;-2.6479,4.1301,0;4.3134,-3.2064,0;-.2048,3.8307,0;7.0439,-2.7405,0;-2.9326,3.3493,0;-.378,2.4168,0;4.4946,-1.7935,0;-2.5123,7.2933,0;-3.5123,7.2962,0;-3.0109,7.7948,0;7.3724,-.8328,0;8.0774,-.7786,0;8.1316,-1.4836,0;-3.5283,2.6584,0;-3.4701,1.9537,0;-2.7654,2.0119,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;6.9563,3.5005,0;1.3004,-1.748,0;3.7533,-4.9598,0;.3454,5.5872,0;6.6789,-5.4327,0;3.339,-2.5676,0;.7732,3.1974,0;

Duplicates ChEBI185106_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185106_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185106_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185106_s0.sdf

Formula	C₃₀H₃₄O₁₆
MW	650.59
InChIKey	QSIIEBFTXYATML-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	15
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	16
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-0.19
logP	-0.1368
PSA	244.27
MR	154.162
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-607.19526
PM7_Total_Energy_ev	-8867.37554
PM7_Electronic_Energy_ev	-91849.25252
PM7_Dipole_Debye	3.26203
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.921
PM7_LUMO_Energy_ev	-0.974
PM7_COSMO_Area_square_ang	563.53
PM7_COSMO_Volue_cubic_ang	724.4
PM7_Electron_Affinity_ev	0.974
PM7_Ionization_Energy_ev	8.921
PM7_Energy_Gap_ev	7.947
PM7_Global_Hardness_ev	3.9735
PM7_Global_Softness_ev	0.25166729583490627
PM7_Chemical_Potential_ev	-4.9475
PM7_Electronigativity_ev	4.9475
PM7_Back_Donation_Energy_ev	-0.993375
PM7_Electrophilicity_ev	3.0801253617717377
OPENEYE_Name	[(2~{S},3~{R},4~{R},5~{S},6~{S})-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxo-3-[(2~{S},3~{S},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-chromen-7-yl]oxy-2-methyl-tetrahydropyran-3-yl] acetate
SMILES	c1cc(ccc1c2c(c(=O)c3c(o2)cc(c(c3O)OC)OC4C(C(C(C(O4)C)OC(=O)C)O)O)OC5C(C(C(C(O5)C)O)O)O)O
Canonical_SMILES	COc1c(O[C@@H]2O[C@@H](C)[C@@H]([C@@H]([C@@H]2O)O)OC(=O)C)cc2c(c1O)c(=O)c(c(o2)c1ccc(cc1)O)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@@H]1O)O)O
InChI	1/C30H34O16/c1-10-18(33)21(36)23(38)30(41-10)46-28-20(35)17-15(44-26(28)13-5-7-14(32)8-6-13)9-16(27(40-4)19(17)34)45-29-24(39)22(37)25(11(2)42-29)43-12(3)31/h5-11,18,21-25,29-30,32-34,36-39H,1-4H3
InChI_3D	1S/C30H34O16/c1-10-18(33)21(36)23(38)30(41-10)46-28-20(35)17-15(44-26(28)13-5-7-14(32)8-6-13)9-16(27(40-4)19(17)34)45-29-24(39)22(37)25(11(2)42-29)43-12(3)31/h5-11,18,21-25,29-30,32-34,36-39H,1-4H3/t10-,11+,18+,21+,22-,23+,24+,25+,29+,30+/m1/s1
AuxInfo	1/0/N:28,29,27,30,1,2,3,4,5,23,24,16,6,9,8,10,7,19,11,14,17,18,21,22,20,13,12,15,25,26,32,36,40,37,31,38,39,41,42,44,34,35,46,33,43,45/E:(5,6)(7,8)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;d5s7;s3d4;s5;d7;d10s11;s6;s7;d13s14;;;;s17;s18;s17;s18;s19;s20;s22;s21;s16;s23;s24;;d14;d16;s8s13;s23s26;s24s25;s9;s11;s17;s18;s19;s21;s22;s10s25;s12s30;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;s30;s30;s30;s36;s37;s38;s39;s40;s41;s42;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,-.4978,0;;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;-3.0152,6.2948,0;5.2766,-3.5934,0;-1.1701,4.2122,0;6.263,-3.4291,0;-2.1556,4.0423,0;4.6366,-2.8249,0;-.5258,3.4474,0;6.613,-2.4868,0;-2.5003,3.098,0;-.8705,2.5031,0;4.9866,-1.8826,0;-3.0123,7.2948,0;7.752,-1.1582,0;-3.1468,2.3351,0;-.8639,-1.5013,0;2.5998,-1.5032,0;-3.8827,5.7973,0;2.6052,1.5109,0;5.9766,-1.7088,0;-1.8595,2.3236,0;6.9552,3.0005,0;.8675,-1.4978,0;3.7561,-4.4598,0;.3454,5.0872,0;6.248,-5.179,0;3.7734,-2.3201,0;.3402,2.9474,0;-.8675,1.5031,0;-.8653,-.5013,0;4.9893,-.8827,0;-2.1506,5.7923,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;.8678,2.0138,0;5.444,-4.0645,0;-1.3403,4.6823,0;6.7547,-3.5197,0;-2.6479,4.1301,0;4.3134,-3.2064,0;-.2048,3.8307,0;7.0439,-2.7405,0;-2.9326,3.3493,0;-.378,2.4168,0;4.4946,-1.7935,0;-2.5123,7.2933,0;-3.5123,7.2962,0;-3.0109,7.7948,0;7.3724,-.8328,0;8.0774,-.7786,0;8.1316,-1.4836,0;-3.5283,2.6584,0;-3.4701,1.9537,0;-2.7654,2.0119,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;6.9563,3.5005,0;1.3004,-1.748,0;3.7533,-4.9598,0;.3454,5.5872,0;6.6789,-5.4327,0;3.339,-2.5676,0;.7732,3.1974,0;
Duplicates	ChEBI185106_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185106_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185106_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185106_s0.sdf