CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182688 (97696)

Formula C₁₉H₂₈O₁₃

MW 464.42

InChIKey BPSJMBKZSUTYNF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 13

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -2.3

logP -2.947

PSA 196.99

MR 102.047

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -501.54041

PM7_Total_Energy_ev -6548.73026

PM7_Electronic_Energy_ev -57969.30009

PM7_Dipole_Debye 1.53581

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.56

PM7_LUMO_Energy_ev 0.154

PM7_COSMO_Area_square_ang 412.01

PM7_COSMO_Volue_cubic_ang 513.35

PM7_Electron_Affinity_ev -0.154

PM7_Ionization_Energy_ev 8.56

PM7_Energy_Gap_ev 8.714

PM7_Global_Hardness_ev 4.357

PM7_Global_Softness_ev 0.22951572182694516

PM7_Chemical_Potential_ev -4.203

PM7_Electronigativity_ev 4.203

PM7_Back_Donation_Energy_ev -1.08925

PM7_Electrophilicity_ev 2.027221597429424

OPENEYE_Name (2~{R},3~{S},4~{S},5~{R},6~{S})-2-[[(2~{S},3~{R},4~{R})-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxymethyl]-6-(4-hydroxy-3,5-dimethoxy-phenoxy)tetrahydropyran-3,4,5-triol

SMILES c1c(cc(c(c1OC)O)OC)OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O

Canonical_SMILES COc1cc(O[C@@H]2O[C@H](CO[C@H]3OC[C@]([C@H]3O)(O)CO)[C@H]([C@@H]([C@H]2O)O)O)cc(c1O)OC

InChI 1/C19H28O13/c1-27-9-3-8(4-10(28-2)12(9)21)31-17-15(24)14(23)13(22)11(32-17)5-29-18-16(25)19(26,6-20)7-30-18/h3-4,11,13-18,20-26H,5-7H2,1-2H3

InChI_3D 1S/C19H28O13/c1-27-9-3-8(4-10(28-2)12(9)21)31-17-15(24)14(23)13(22)11(32-17)5-29-18-16(25)19(26,6-20)7-30-18/h3-4,11,13-18,20-26H,5-7H2,1-2H3/t11-,13-,14+,15-,16+,17-,18+,19-/m1/s1

AuxInfo 1/0/N:16,17,1,2,18,19,7,3,4,5,12,6,9,8,10,11,13,14,15,28,22,24,23,25,26,27,30,31,32,20,29,21/E:(1,2)(3,4)(9,10)(27,28)/rA:60cCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;;s8;s8;;s9;s10;s11;s7s11;;;s12;s15;s7s14;s12s13;s6;s8;s9;s10;s11;s15;s19;s3s13;s4s16;s5s17;s14s18;s1;s2;s7;s7;s8;s9;s10;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s22;s23;s24;s25;s26;s27;s28;/rC:2.5417,3.5502,0;2.8363,1.8404,0;2.1987,2.6108,0;3.5323,3.7208,0;3.8269,2.011,0;4.1799,2.9521,0;-2.3175,7.3416,0;;-.8675,.4975,0;.8675,.4975,0;-1.4534,5.969,0;-.8675,1.5027,0;.8675,1.5027,0;-2.4232,5.7252,0;-1.3881,6.9684,0;3.2332,5.4269,0;5.4503,1.4074,0;-1.4725,3.1448,0;-.9107,8.652,0;-2.9601,6.5693,0;0,2.0104,0;5.1654,3.1219,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;.2953,6.0365,0;-.4027,6.7984,0;-.6378,9.614,0;1.2132,2.441,0;3.8752,4.6602,0;4.4644,1.2406,0;-1.8182,4.0831,0;2.2213,3.934,0;2.6627,1.3714,0;-2.733,7.6197,0;-2.084,7.7837,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3825,5.474,0;-1.3597,1.4149,0;1.3597,1.4149,0;-2.8713,5.5034,0;2.8499,5.1059,0;3.6166,5.7479,0;2.9122,5.8102,0;5.3669,1.9004,0;5.5338,.9144,0;5.9433,1.4909,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.3917,8.7884,0;-.4296,8.5156,0;5.3383,3.5911,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;.5618,5.6134,0;-.0827,7.1826,0;-.9862,9.9727,0;

Duplicates ChEBI182688

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182688.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182688.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182688.sdf

Formula	C₁₉H₂₈O₁₃
MW	464.42
InChIKey	BPSJMBKZSUTYNF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	13
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-2.3
logP	-2.947
PSA	196.99
MR	102.047
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-501.54041
PM7_Total_Energy_ev	-6548.73026
PM7_Electronic_Energy_ev	-57969.30009
PM7_Dipole_Debye	1.53581
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.56
PM7_LUMO_Energy_ev	0.154
PM7_COSMO_Area_square_ang	412.01
PM7_COSMO_Volue_cubic_ang	513.35
PM7_Electron_Affinity_ev	-0.154
PM7_Ionization_Energy_ev	8.56
PM7_Energy_Gap_ev	8.714
PM7_Global_Hardness_ev	4.357
PM7_Global_Softness_ev	0.22951572182694516
PM7_Chemical_Potential_ev	-4.203
PM7_Electronigativity_ev	4.203
PM7_Back_Donation_Energy_ev	-1.08925
PM7_Electrophilicity_ev	2.027221597429424
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{R},6~{S})-2-[[(2~{S},3~{R},4~{R})-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxymethyl]-6-(4-hydroxy-3,5-dimethoxy-phenoxy)tetrahydropyran-3,4,5-triol
SMILES	c1c(cc(c(c1OC)O)OC)OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O
Canonical_SMILES	COc1cc(O[C@@H]2O[C@H](CO[C@H]3OC[C@]([C@H]3O)(O)CO)[C@H]([C@@H]([C@H]2O)O)O)cc(c1O)OC
InChI	1/C19H28O13/c1-27-9-3-8(4-10(28-2)12(9)21)31-17-15(24)14(23)13(22)11(32-17)5-29-18-16(25)19(26,6-20)7-30-18/h3-4,11,13-18,20-26H,5-7H2,1-2H3
InChI_3D	1S/C19H28O13/c1-27-9-3-8(4-10(28-2)12(9)21)31-17-15(24)14(23)13(22)11(32-17)5-29-18-16(25)19(26,6-20)7-30-18/h3-4,11,13-18,20-26H,5-7H2,1-2H3/t11-,13-,14+,15-,16+,17-,18+,19-/m1/s1
AuxInfo	1/0/N:16,17,1,2,18,19,7,3,4,5,12,6,9,8,10,11,13,14,15,28,22,24,23,25,26,27,30,31,32,20,29,21/E:(1,2)(3,4)(9,10)(27,28)/rA:60cCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;;s8;s8;;s9;s10;s11;s7s11;;;s12;s15;s7s14;s12s13;s6;s8;s9;s10;s11;s15;s19;s3s13;s4s16;s5s17;s14s18;s1;s2;s7;s7;s8;s9;s10;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s22;s23;s24;s25;s26;s27;s28;/rC:2.5417,3.5502,0;2.8363,1.8404,0;2.1987,2.6108,0;3.5323,3.7208,0;3.8269,2.011,0;4.1799,2.9521,0;-2.3175,7.3416,0;;-.8675,.4975,0;.8675,.4975,0;-1.4534,5.969,0;-.8675,1.5027,0;.8675,1.5027,0;-2.4232,5.7252,0;-1.3881,6.9684,0;3.2332,5.4269,0;5.4503,1.4074,0;-1.4725,3.1448,0;-.9107,8.652,0;-2.9601,6.5693,0;0,2.0104,0;5.1654,3.1219,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;.2953,6.0365,0;-.4027,6.7984,0;-.6378,9.614,0;1.2132,2.441,0;3.8752,4.6602,0;4.4644,1.2406,0;-1.8182,4.0831,0;2.2213,3.934,0;2.6627,1.3714,0;-2.733,7.6197,0;-2.084,7.7837,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3825,5.474,0;-1.3597,1.4149,0;1.3597,1.4149,0;-2.8713,5.5034,0;2.8499,5.1059,0;3.6166,5.7479,0;2.9122,5.8102,0;5.3669,1.9004,0;5.5338,.9144,0;5.9433,1.4909,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.3917,8.7884,0;-.4296,8.5156,0;5.3383,3.5911,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;.5618,5.6134,0;-.0827,7.1826,0;-.9862,9.9727,0;
Duplicates	ChEBI182688
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182688.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182688.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182688.sdf